CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195642_s0 (2538377)

Formula C₃₉H₆₈N₈O₁₄

MW 873.01

InChIKey CXZXHDWAIDZNFI-GLGAOPBBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 131

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 22

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP 2.16

logP -0.1499

PSA 302.39

MR 230.867

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.97678

PM7_Total_Energy_ev -11331.58303

PM7_Electronic_Energy_ev -151653.35618

PM7_Dipole_Debye 5.86974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 761.7

PM7_COSMO_Volue_cubic_ang 1070.93

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.3662526469031233

OPENEYE_Name 2-[[(3~{R})-2-[(2~{S})-2-[[(2~{S})-2-[[(3~{S})-2-[(2~{S},3~{S})-2-[[(2~{S})-2-[(2~{S},5~{S},6~{R})-6-ethyl-2-hydroxy-5-methyl-tetrahydropyran-2-yl]-2-hydroxy-propanoyl]amino]-3-hydroxy-4-methyl-pentanoyl]hexahydropyridazine-3-carbonyl]-hydroxy-amino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]hexahydropyridazine-3-carbonyl]-hydroxy-amino]acetic acid

SMILES C(=O)(C1CCCNN1C(=O)C(CC(C)C)N(C(=O)C(C)N(C(=O)C2CCCNN2C(=O)C(C(C(C)C)O)NC(=O)C(C3(CCC(C(O3)CC)C)O)(C)O)O)C)N(CC(=O)O)O

Canonical_SMILES CC[C@H]1O[C@@](O)(CC[C@@H]1C)[C@@](C(=O)N[C@H](C(=O)N1NCCC[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N1NCCC[C@@H]1C(=O)N(CC(=O)O)O)CC(C)C)C)C)O)[C@H](C(C)C)O)(O)C

InChI 1/C39H68N8O14/c1-10-28-23(6)15-16-39(58,61-28)38(8,57)37(56)42-30(31(50)22(4)5)36(55)46-26(14-12-18-41-46)35(54)47(60)24(7)32(51)43(9)27(19-21(2)3)34(53)45-25(13-11-17-40-45)33(52)44(59)20-29(48)49/h21-28,30-31,40-41,50,57-60H,10-20H2,1-9H3,(H,42,56)(H,48,49)/f/h42,48H

InChI_3D 1S/C39H68N8O14/c1-10-28-23(6)15-16-39(58,61-28)38(8,57)37(56)42-30(31(50)22(4)5)36(55)46-26(14-12-18-41-46)35(54)47(60)24(7)32(51)43(9)27(19-21(2)3)34(53)45-25(13-11-17-40-45)33(52)44(59)20-29(48)49/h21-28,30-31,40-41,50,57-60H,10-20H2,1-9H3,(H,42,56)(H,48,49)/t23-,24-,25+,26-,27-,28+,30-,31-,38+,39-/m0/s1

AuxInfo 1/1/N:22,24,25,26,27,21,23,28,29,31,8,9,10,11,12,13,14,15,32,30,36,37,18,35,16,17,33,19,7,34,38,5,1,3,2,4,6,39,20,40,41,44,47,45,42,43,46,54,56,58,52,48,50,49,51,53,59,57,60,61,55/E:(2,3)(4,5)(48,49)/F:22,24,25,26,27,21,23,28,29,31,8,9,10,11,12,13,14,15,32,30,36,37,18,35,16,17,33,19,7,34,38,5,1,3,2,4,6,39,20,40,41,44,47,45,42,43,46,56,54,58,52,48,50,49,51,53,59,57,60,61,55/E:(2,3)(4,5)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;;s12;s8;s9;s1s10;s2s11;s12;s18;s13;s18;;;;;;;;;s7;s19s22;;s3s32;s4;s5s23;s24s25s32;s26s27;s34s37;s6s20s28;s14;s15;s3s16s40;s4s17s41;s6s34;s1s30;s2s35;s5s29s33;d1;d2;d3;d4;d5;d6;d7;s19s20;s7;s20;s38;s39;s45;s46;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s40;s41;s44;s56;s57;s58;s59;s60;s61;/rC:2.3303,-1.6456,0;2.2608,4.6106,0;3.2529,1.8757,0;1.5322,6.0203,0;4.1224,3.1053,0;2.3145,8.283,0;2.3667,-4.2911,0;;-.8886,3.1499,0;.8674,-.4976,0;.0963,2.977,0;6.0093,7.8742,0;5.071,8.2199,0;0,1.0051,0;-1.2305,4.0951,0;1.7348,0,0;.7427,3.74,0;6.7816,8.5095,0;6.6138,9.5006,0;4.9032,9.211,0;7.6433,6.9864,0;7.1205,12.2036,0;2.1225,3.111,0;5.3441,-.4964,0;6.7112,-.1343,0;-.4215,8.5069,0;.1824,9.7857,0;2.9184,9.5618,0;5.6199,2.2349,0;2.0264,-3.3507,0;6.9363,11.2207,0;4.982,.8707,0;4.1174,1.3732,0;1.1947,6.9616,0;3.1225,3.1081,0;5.8466,.3682,0;.5198,8.8443,0;.8573,7.903,0;3.2558,8.6205,0;.8674,1.5126,0;-.5875,4.8674,0;1.7348,1.0051,0;.4008,4.6852,0;2.1361,7.2991,0;1.6861,-2.4104,0;3.1253,4.1081,0;4.6199,2.2378,0;3.3148,-1.821,0;2.2637,5.6106,0;3.2558,2.8757,0;2.5161,5.8419,0;4.6249,3.9698,0;1.5516,8.9295,0;1.7225,-5.0559,0;5.6738,9.8564,0;3.3512,-4.4665,0;4.4057,10.0785,0;-.0841,7.5655,0;3.5933,7.6791,0;.7016,-2.235,0;3.9928,4.6056,0;-.1701,-.4702,0;-.4925,.0864,0;-.8887,2.6499,0;-1.3811,3.0636,0;1.1884,-.8809,0;.5464,-.8809,0;.5286,2.7258,0;-.0752,2.5074,0;6.3899,7.5498,0;5.7568,7.4427,0;4.9817,7.728,0;4.571,8.2229,0;-.4922,.9173,0;-.1728,1.4743,0;-1.6636,3.8451,0;-1.5527,4.4775,0;2.2273,.0864,0;1.0626,3.3558,0;7.2528,8.6769,0;7.1138,9.4962,0;8.0785,7.2326,0;7.2081,6.7402,0;7.8895,6.5512,0;6.629,12.2957,0;7.6119,12.1114,0;7.2126,12.695,0;2.1239,3.611,0;2.121,2.611,0;1.6225,3.1125,0;4.9118,-.2451,0;5.7764,-.7476,0;5.0928,-.9286,0;6.9624,.298,0;7.1435,-.3855,0;6.4599,-.5666,0;-.2528,8.0362,0;-.5903,8.9775,0;-.8922,8.3381,0;-.2883,9.6169,0;.653,9.9544,0;.0136,10.2563,0;2.4477,9.3931,0;3.3891,9.7306,0;2.7497,10.0325,0;5.6214,2.7349,0;5.6185,1.7349,0;6.1199,2.2335,0;1.5562,-3.5209,0;2.4966,-3.1806,0;6.4448,11.3128,0;7.4277,11.1286,0;4.7308,.4384,0;5.2333,1.303,0;3.8662,.9409,0;.724,6.7929,0;3.121,2.6082,0;6.0978,.8005,0;.9905,9.013,0;1.3279,8.0717,0;.8674,2.0126,0;-.7576,5.3375,0;2.5175,6.9758,0;3.5213,-4.9367,0;4.6569,10.5108,0;-.1733,7.0735,0;3.27,7.2977,0;.3795,-2.6174,0;3.9943,5.1056,0;

Duplicates CHEMBL5195642_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195642_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195642_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195642_s0.sdf

Formula	C₃₉H₆₈N₈O₁₄
MW	873.01
InChIKey	CXZXHDWAIDZNFI-GLGAOPBBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	131
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	22
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	2.16
logP	-0.1499
PSA	302.39
MR	230.867
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.97678
PM7_Total_Energy_ev	-11331.58303
PM7_Electronic_Energy_ev	-151653.35618
PM7_Dipole_Debye	5.86974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	761.7
PM7_COSMO_Volue_cubic_ang	1070.93
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.3662526469031233
OPENEYE_Name	2-[[(3~{R})-2-[(2~{S})-2-[[(2~{S})-2-[[(3~{S})-2-[(2~{S},3~{S})-2-[[(2~{S})-2-[(2~{S},5~{S},6~{R})-6-ethyl-2-hydroxy-5-methyl-tetrahydropyran-2-yl]-2-hydroxy-propanoyl]amino]-3-hydroxy-4-methyl-pentanoyl]hexahydropyridazine-3-carbonyl]-hydroxy-amino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]hexahydropyridazine-3-carbonyl]-hydroxy-amino]acetic acid
SMILES	C(=O)(C1CCCNN1C(=O)C(CC(C)C)N(C(=O)C(C)N(C(=O)C2CCCNN2C(=O)C(C(C(C)C)O)NC(=O)C(C3(CCC(C(O3)CC)C)O)(C)O)O)C)N(CC(=O)O)O
Canonical_SMILES	CC[C@H]1O[C@@](O)(CC[C@@H]1C)[C@@](C(=O)N[C@H](C(=O)N1NCCC[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N1NCCC[C@@H]1C(=O)N(CC(=O)O)O)CC(C)C)C)C)O)[C@H](C(C)C)O)(O)C
InChI	1/C39H68N8O14/c1-10-28-23(6)15-16-39(58,61-28)38(8,57)37(56)42-30(31(50)22(4)5)36(55)46-26(14-12-18-41-46)35(54)47(60)24(7)32(51)43(9)27(19-21(2)3)34(53)45-25(13-11-17-40-45)33(52)44(59)20-29(48)49/h21-28,30-31,40-41,50,57-60H,10-20H2,1-9H3,(H,42,56)(H,48,49)/f/h42,48H
InChI_3D	1S/C39H68N8O14/c1-10-28-23(6)15-16-39(58,61-28)38(8,57)37(56)42-30(31(50)22(4)5)36(55)46-26(14-12-18-41-46)35(54)47(60)24(7)32(51)43(9)27(19-21(2)3)34(53)45-25(13-11-17-40-45)33(52)44(59)20-29(48)49/h21-28,30-31,40-41,50,57-60H,10-20H2,1-9H3,(H,42,56)(H,48,49)/t23-,24-,25+,26-,27-,28+,30-,31-,38+,39-/m0/s1
AuxInfo	1/1/N:22,24,25,26,27,21,23,28,29,31,8,9,10,11,12,13,14,15,32,30,36,37,18,35,16,17,33,19,7,34,38,5,1,3,2,4,6,39,20,40,41,44,47,45,42,43,46,54,56,58,52,48,50,49,51,53,59,57,60,61,55/E:(2,3)(4,5)(48,49)/F:22,24,25,26,27,21,23,28,29,31,8,9,10,11,12,13,14,15,32,30,36,37,18,35,16,17,33,19,7,34,38,5,1,3,2,4,6,39,20,40,41,44,47,45,42,43,46,56,54,58,52,48,50,49,51,53,59,57,60,61,55/E:(2,3)(4,5)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;;s12;s8;s9;s1s10;s2s11;s12;s18;s13;s18;;;;;;;;;s7;s19s22;;s3s32;s4;s5s23;s24s25s32;s26s27;s34s37;s6s20s28;s14;s15;s3s16s40;s4s17s41;s6s34;s1s30;s2s35;s5s29s33;d1;d2;d3;d4;d5;d6;d7;s19s20;s7;s20;s38;s39;s45;s46;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s40;s41;s44;s56;s57;s58;s59;s60;s61;/rC:2.3303,-1.6456,0;2.2608,4.6106,0;3.2529,1.8757,0;1.5322,6.0203,0;4.1224,3.1053,0;2.3145,8.283,0;2.3667,-4.2911,0;;-.8886,3.1499,0;.8674,-.4976,0;.0963,2.977,0;6.0093,7.8742,0;5.071,8.2199,0;0,1.0051,0;-1.2305,4.0951,0;1.7348,0,0;.7427,3.74,0;6.7816,8.5095,0;6.6138,9.5006,0;4.9032,9.211,0;7.6433,6.9864,0;7.1205,12.2036,0;2.1225,3.111,0;5.3441,-.4964,0;6.7112,-.1343,0;-.4215,8.5069,0;.1824,9.7857,0;2.9184,9.5618,0;5.6199,2.2349,0;2.0264,-3.3507,0;6.9363,11.2207,0;4.982,.8707,0;4.1174,1.3732,0;1.1947,6.9616,0;3.1225,3.1081,0;5.8466,.3682,0;.5198,8.8443,0;.8573,7.903,0;3.2558,8.6205,0;.8674,1.5126,0;-.5875,4.8674,0;1.7348,1.0051,0;.4008,4.6852,0;2.1361,7.2991,0;1.6861,-2.4104,0;3.1253,4.1081,0;4.6199,2.2378,0;3.3148,-1.821,0;2.2637,5.6106,0;3.2558,2.8757,0;2.5161,5.8419,0;4.6249,3.9698,0;1.5516,8.9295,0;1.7225,-5.0559,0;5.6738,9.8564,0;3.3512,-4.4665,0;4.4057,10.0785,0;-.0841,7.5655,0;3.5933,7.6791,0;.7016,-2.235,0;3.9928,4.6056,0;-.1701,-.4702,0;-.4925,.0864,0;-.8887,2.6499,0;-1.3811,3.0636,0;1.1884,-.8809,0;.5464,-.8809,0;.5286,2.7258,0;-.0752,2.5074,0;6.3899,7.5498,0;5.7568,7.4427,0;4.9817,7.728,0;4.571,8.2229,0;-.4922,.9173,0;-.1728,1.4743,0;-1.6636,3.8451,0;-1.5527,4.4775,0;2.2273,.0864,0;1.0626,3.3558,0;7.2528,8.6769,0;7.1138,9.4962,0;8.0785,7.2326,0;7.2081,6.7402,0;7.8895,6.5512,0;6.629,12.2957,0;7.6119,12.1114,0;7.2126,12.695,0;2.1239,3.611,0;2.121,2.611,0;1.6225,3.1125,0;4.9118,-.2451,0;5.7764,-.7476,0;5.0928,-.9286,0;6.9624,.298,0;7.1435,-.3855,0;6.4599,-.5666,0;-.2528,8.0362,0;-.5903,8.9775,0;-.8922,8.3381,0;-.2883,9.6169,0;.653,9.9544,0;.0136,10.2563,0;2.4477,9.3931,0;3.3891,9.7306,0;2.7497,10.0325,0;5.6214,2.7349,0;5.6185,1.7349,0;6.1199,2.2335,0;1.5562,-3.5209,0;2.4966,-3.1806,0;6.4448,11.3128,0;7.4277,11.1286,0;4.7308,.4384,0;5.2333,1.303,0;3.8662,.9409,0;.724,6.7929,0;3.121,2.6082,0;6.0978,.8005,0;.9905,9.013,0;1.3279,8.0717,0;.8674,2.0126,0;-.7576,5.3375,0;2.5175,6.9758,0;3.5213,-4.9367,0;4.6569,10.5108,0;-.1733,7.0735,0;3.27,7.2977,0;.3795,-2.6174,0;3.9943,5.1056,0;
Duplicates	CHEMBL5195642_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195642_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195642_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195642_s0.sdf