CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199856_p0 (2542850)

Formula C₃₇H₇₀N₆O₈

MW 727

InChIKey LGPYUWUNCXGCOG-PHPSLVJNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 121

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.46

logP 3.7806

PSA 169.85

MR 202.767

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.79841

PM7_Total_Energy_ev -8970.12384

PM7_Electronic_Energy_ev -120966.46812

PM7_Dipole_Debye 3.94455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 660.21

PM7_COSMO_Volue_cubic_ang 988.37

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.151

PM7_Electronigativity_ev 4.151

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 1.9692344

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide

SMILES C(=O)(CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)N1CCCC1C(C(C(=O)NC(C(=O)NO)CC(C)C)C)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)NO)CC(C)C)C)OC)OC)C

InChI 1/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/f/h38-40H

InChI_3D 1S/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/t24-,25+,26-,27-,28+,30-,31-,32-,33+/m0/s1

AuxInfo 1/1/N:10,12,13,16,17,14,15,18,11,20,21,19,23,22,25,6,7,8,26,24,32,34,33,35,27,29,9,37,1,30,28,36,31,2,4,3,5,39,40,41,43,42,38,44,45,47,46,48,49,51,50/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;;;;;;;;;;;;;;;s1;s10;;s2s11;s3;s4s26;s5;s9s27;s12s13s26;s14s15s28;s16s17s30;s18s25;s35;s24s36;s1s8s9;s2s29;s3s30;s4;s5s19s36;s20s21s28;d1;d2;d3;d4;d5;s41;s22s31;s23s37;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s49;/rC:.4981,3.2926,0;3.5563,2.831,0;.1258,7.3901,0;4.9217,2.1956,0;-2.1049,6.5207,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;3.1918,4.1974,0;4.2844,-.9018,0;2.918,-1.2664,0;1.3607,5.526,0;2.7262,5.8941,0;-1.9743,8.7529,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;.99,8.6235,0;2.4913,7.7598,0;3.9209,1.4646,0;-2.2328,2.5564,0;-.3687,3.7913,0;-3.8358,5.786,0;3.9198,.4646,0;2.6908,3.3319,0;.9926,6.8914,0;4.4208,1.3301,0;-1.6062,7.3875,0;2.1899,2.4664,0;3.4189,-.4009,0;1.8594,6.3928,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;3.5553,1.831,0;-.7394,6.8888,0;5.9217,2.1945,0;-1.6036,5.6554,0;1.4913,7.7582,0;1.3634,3.7939,0;4.4229,3.3301,0;.1243,8.3901,0;4.4226,3.0621,0;-3.1049,6.5191,0;6.4226,3.06,0;3.0554,1.9655,0;-1.7341,3.4232,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;3.6245,3.9469,0;2.759,4.4479,0;3.4422,4.6301,0;4.0339,-1.3346,0;4.5349,-.4691,0;4.7172,-1.1523,0;3.3507,-1.5169,0;2.4852,-1.016,0;2.6675,-1.6992,0;.9273,5.7753,0;1.7941,5.2766,0;1.1114,5.0926,0;2.4769,5.4607,0;2.9755,6.3275,0;3.1596,5.6447,0;-2.2237,8.3195,0;-1.725,9.1863,0;-2.4077,9.0023,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;.5573,8.3728,0;1.4226,8.8741,0;.7393,9.0561,0;2.4905,8.2598,0;2.4921,7.2598,0;2.9913,7.7605,0;4.1714,1.8973,0;3.6704,1.0318,0;4.3536,1.2141,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;3.4871,.715,0;4.3526,.2141,0;2.2581,3.5824,0;.7433,6.458,0;4.8535,1.0796,0;-2.0396,7.6368,0;1.7572,2.7169,0;2.9862,-.1505,0;2.1088,6.8262,0;-.6741,8.0049,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;3.122,1.5814,0;-.7387,6.3888,0;6.1712,1.7612,0;6.1731,3.4933,0;

Duplicates CHEMBL5199856_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p0.sdf

Formula	C₃₇H₇₀N₆O₈
MW	727
InChIKey	LGPYUWUNCXGCOG-PHPSLVJNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	121
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.46
logP	3.7806
PSA	169.85
MR	202.767
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.79841
PM7_Total_Energy_ev	-8970.12384
PM7_Electronic_Energy_ev	-120966.46812
PM7_Dipole_Debye	3.94455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	660.21
PM7_COSMO_Volue_cubic_ang	988.37
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.151
PM7_Electronigativity_ev	4.151
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	1.9692344
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide
SMILES	C(=O)(CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)N1CCCC1C(C(C(=O)NC(C(=O)NO)CC(C)C)C)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)NO)CC(C)C)C)OC)OC)C
InChI	1/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/f/h38-40H
InChI_3D	1S/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/t24-,25+,26-,27-,28+,30-,31-,32-,33+/m0/s1
AuxInfo	1/1/N:10,12,13,16,17,14,15,18,11,20,21,19,23,22,25,6,7,8,26,24,32,34,33,35,27,29,9,37,1,30,28,36,31,2,4,3,5,39,40,41,43,42,38,44,45,47,46,48,49,51,50/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;;;;;;;;;;;;;;;s1;s10;;s2s11;s3;s4s26;s5;s9s27;s12s13s26;s14s15s28;s16s17s30;s18s25;s35;s24s36;s1s8s9;s2s29;s3s30;s4;s5s19s36;s20s21s28;d1;d2;d3;d4;d5;s41;s22s31;s23s37;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s49;/rC:.4981,3.2926,0;3.5563,2.831,0;.1258,7.3901,0;4.9217,2.1956,0;-2.1049,6.5207,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;3.1918,4.1974,0;4.2844,-.9018,0;2.918,-1.2664,0;1.3607,5.526,0;2.7262,5.8941,0;-1.9743,8.7529,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;.99,8.6235,0;2.4913,7.7598,0;3.9209,1.4646,0;-2.2328,2.5564,0;-.3687,3.7913,0;-3.8358,5.786,0;3.9198,.4646,0;2.6908,3.3319,0;.9926,6.8914,0;4.4208,1.3301,0;-1.6062,7.3875,0;2.1899,2.4664,0;3.4189,-.4009,0;1.8594,6.3928,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;3.5553,1.831,0;-.7394,6.8888,0;5.9217,2.1945,0;-1.6036,5.6554,0;1.4913,7.7582,0;1.3634,3.7939,0;4.4229,3.3301,0;.1243,8.3901,0;4.4226,3.0621,0;-3.1049,6.5191,0;6.4226,3.06,0;3.0554,1.9655,0;-1.7341,3.4232,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;3.6245,3.9469,0;2.759,4.4479,0;3.4422,4.6301,0;4.0339,-1.3346,0;4.5349,-.4691,0;4.7172,-1.1523,0;3.3507,-1.5169,0;2.4852,-1.016,0;2.6675,-1.6992,0;.9273,5.7753,0;1.7941,5.2766,0;1.1114,5.0926,0;2.4769,5.4607,0;2.9755,6.3275,0;3.1596,5.6447,0;-2.2237,8.3195,0;-1.725,9.1863,0;-2.4077,9.0023,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;.5573,8.3728,0;1.4226,8.8741,0;.7393,9.0561,0;2.4905,8.2598,0;2.4921,7.2598,0;2.9913,7.7605,0;4.1714,1.8973,0;3.6704,1.0318,0;4.3536,1.2141,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;3.4871,.715,0;4.3526,.2141,0;2.2581,3.5824,0;.7433,6.458,0;4.8535,1.0796,0;-2.0396,7.6368,0;1.7572,2.7169,0;2.9862,-.1505,0;2.1088,6.8262,0;-.6741,8.0049,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;3.122,1.5814,0;-.7387,6.3888,0;6.1712,1.7612,0;6.1731,3.4933,0;
Duplicates	CHEMBL5199856_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p0.sdf