CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195356_p0 (2538059)

Formula C₄₁H₇₀N₄O₈

MW 747.03

InChIKey SFXKEJBUVQPGJV-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 124

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.68

logP 4.4994

PSA 137.95

MR 213.354

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.57737

PM7_Total_Energy_ev -9089.48368

PM7_Electronic_Energy_ev -125704.7274

PM7_Dipole_Debye 4.49334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev 0.459

PM7_COSMO_Area_square_ang 664.19

PM7_COSMO_Volue_cubic_ang 1016.88

PM7_Electron_Affinity_ev -0.459

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 1.888406307129799

OPENEYE_Name [(1~{S})-1-benzyl-2-hydroxy-ethyl] (2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoate

SMILES c1ccc(cc1)CC(CO)OC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C)C)C)OC)OC

Canonical_SMILES OC[C@@H](OC(=O)[C@@H]([C@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@H](CC)C)OC)OC)C)Cc1ccccc1

InChI 1/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/f/h42H

InChI_3D 1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

AuxInfo 1/1/N:15,16,18,19,20,21,17,23,24,22,26,25,29,30,1,2,3,11,4,5,12,13,27,28,31,36,37,38,34,6,40,14,41,7,33,32,39,35,8,9,10,43,45,44,42,50,46,47,48,49,53,52,51/E:(3,4)(8,9)(16,17)(19,20)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s16;;s8;s9;s10s17;s14s34;s18s19s32;s20s29s33;s21s30;s38;s27s31;s28s39;s7s13s14;s8s33;s9s22s39;s23s24s32;d7;d8;d9;d10;s31;s10s40;s25s35;s26s41;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;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;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s50;/rC:.4604,-5.5249,0;-.1283,-4.7165,0;1.4554,-5.425,0;.2821,-3.7989,0;1.8659,-4.5074,0;1.2813,-3.6897,0;.4993,2.5426,0;-5.8305,2.3009,0;-3.5998,3.1703,0;2.7306,-.7777,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8635,.4394,0;-4.7015,5.5347,0;4.0518,-.2732,0;-7.0654,4.165,0;-8.4309,3.7969,0;-5.0958,.5699,0;-2.4692,5.4041,0;-2.0984,2.3066,0;-6.6946,1.0675,0;-8.196,1.9312,0;3.0428,2.3691,0;-.237,5.2735,0;1.9959,-2.0922,0;-.3675,3.0413,0;-3.7303,.9381,0;-3.8347,5.036,0;3.8215,-2.9089,0;-6.6973,2.7995,0;-4.0984,2.3035,0;3.139,.1352,0;2.2261,.5435,0;-7.5641,3.2982,0;-4.5971,1.4367,0;-2.9679,4.5373,0;-2.1011,4.0386,0;2.9087,-2.5006,0;-1.2343,3.54,0;.5008,1.5426,0;-4.9652,2.8022,0;-2.5998,3.1718,0;-7.196,1.9328,0;1.3645,3.0439,0;-5.829,1.3009,0;-4.1011,4.0356,0;1.7359,-.8805,0;4.7344,-3.3172,0;3.317,-1.5877,0;2.6345,1.4563,0;-.7356,4.4067,0;.2562,-5.9813,0;-.6256,-4.7686,0;1.748,-5.8304,0;-.0123,-3.3948,0;2.3634,-4.4574,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.1129,.006,0;-2.6142,.8728,0;-2.4301,.19,0;-4.9508,5.1013,0;-4.4521,5.968,0;-5.1349,5.784,0;3.8476,-.7296,0;4.5082,-.4773,0;4.256,.1832,0;-7.4988,4.4144,0;-6.8161,4.5984,0;-6.632,3.9157,0;-8.1815,4.2303,0;-8.6802,3.3635,0;-8.8643,4.0462,0;-4.6624,.3206,0;-5.5292,.8193,0;-5.3451,.1365,0;-2.0358,5.1548,0;-2.9026,5.6534,0;-2.2199,5.8375,0;-2.5311,2.0559,0;-1.6658,2.5572,0;-1.8478,1.8739,0;-7.1273,.8168,0;-6.262,1.3182,0;-6.444,.6349,0;-8.1952,1.4312,0;-8.1967,2.4312,0;-8.696,1.9305,0;3.4992,2.165,0;2.5864,2.5733,0;3.2469,2.8256,0;.1964,5.0242,0;-.6703,5.5229,0;.0124,5.7069,0;2.2,-1.6358,0;1.5394,-1.8881,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.481,1.3714,0;-3.9797,.5047,0;-3.5853,5.4694,0;-4.084,4.6026,0;3.6174,-3.3653,0;4.0257,-2.4525,0;-6.4479,3.2329,0;-3.6651,2.0542,0;3.3431,.5916,0;2.022,.0871,0;-7.8134,2.8648,0;-5.0305,1.6861,0;-3.2172,4.1039,0;-1.8518,4.472,0;2.7045,-2.957,0;-1.4836,3.1066,0;-4.966,3.3022,0;4.7858,-3.8146,0;

Duplicates CHEMBL5195356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p0.sdf

Formula	C₄₁H₇₀N₄O₈
MW	747.03
InChIKey	SFXKEJBUVQPGJV-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	124
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.68
logP	4.4994
PSA	137.95
MR	213.354
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.57737
PM7_Total_Energy_ev	-9089.48368
PM7_Electronic_Energy_ev	-125704.7274
PM7_Dipole_Debye	4.49334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	0.459
PM7_COSMO_Area_square_ang	664.19
PM7_COSMO_Volue_cubic_ang	1016.88
PM7_Electron_Affinity_ev	-0.459
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	1.888406307129799
OPENEYE_Name	[(1~{S})-1-benzyl-2-hydroxy-ethyl] (2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoate
SMILES	c1ccc(cc1)CC(CO)OC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C)C)C)OC)OC
Canonical_SMILES	OC[C@@H](OC(=O)[C@@H]([C@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@H](CC)C)OC)OC)C)Cc1ccccc1
InChI	1/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/f/h42H
InChI_3D	1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
AuxInfo	1/1/N:15,16,18,19,20,21,17,23,24,22,26,25,29,30,1,2,3,11,4,5,12,13,27,28,31,36,37,38,34,6,40,14,41,7,33,32,39,35,8,9,10,43,45,44,42,50,46,47,48,49,53,52,51/E:(3,4)(8,9)(16,17)(19,20)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s16;;s8;s9;s10s17;s14s34;s18s19s32;s20s29s33;s21s30;s38;s27s31;s28s39;s7s13s14;s8s33;s9s22s39;s23s24s32;d7;d8;d9;d10;s31;s10s40;s25s35;s26s41;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;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;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s50;/rC:.4604,-5.5249,0;-.1283,-4.7165,0;1.4554,-5.425,0;.2821,-3.7989,0;1.8659,-4.5074,0;1.2813,-3.6897,0;.4993,2.5426,0;-5.8305,2.3009,0;-3.5998,3.1703,0;2.7306,-.7777,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8635,.4394,0;-4.7015,5.5347,0;4.0518,-.2732,0;-7.0654,4.165,0;-8.4309,3.7969,0;-5.0958,.5699,0;-2.4692,5.4041,0;-2.0984,2.3066,0;-6.6946,1.0675,0;-8.196,1.9312,0;3.0428,2.3691,0;-.237,5.2735,0;1.9959,-2.0922,0;-.3675,3.0413,0;-3.7303,.9381,0;-3.8347,5.036,0;3.8215,-2.9089,0;-6.6973,2.7995,0;-4.0984,2.3035,0;3.139,.1352,0;2.2261,.5435,0;-7.5641,3.2982,0;-4.5971,1.4367,0;-2.9679,4.5373,0;-2.1011,4.0386,0;2.9087,-2.5006,0;-1.2343,3.54,0;.5008,1.5426,0;-4.9652,2.8022,0;-2.5998,3.1718,0;-7.196,1.9328,0;1.3645,3.0439,0;-5.829,1.3009,0;-4.1011,4.0356,0;1.7359,-.8805,0;4.7344,-3.3172,0;3.317,-1.5877,0;2.6345,1.4563,0;-.7356,4.4067,0;.2562,-5.9813,0;-.6256,-4.7686,0;1.748,-5.8304,0;-.0123,-3.3948,0;2.3634,-4.4574,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.1129,.006,0;-2.6142,.8728,0;-2.4301,.19,0;-4.9508,5.1013,0;-4.4521,5.968,0;-5.1349,5.784,0;3.8476,-.7296,0;4.5082,-.4773,0;4.256,.1832,0;-7.4988,4.4144,0;-6.8161,4.5984,0;-6.632,3.9157,0;-8.1815,4.2303,0;-8.6802,3.3635,0;-8.8643,4.0462,0;-4.6624,.3206,0;-5.5292,.8193,0;-5.3451,.1365,0;-2.0358,5.1548,0;-2.9026,5.6534,0;-2.2199,5.8375,0;-2.5311,2.0559,0;-1.6658,2.5572,0;-1.8478,1.8739,0;-7.1273,.8168,0;-6.262,1.3182,0;-6.444,.6349,0;-8.1952,1.4312,0;-8.1967,2.4312,0;-8.696,1.9305,0;3.4992,2.165,0;2.5864,2.5733,0;3.2469,2.8256,0;.1964,5.0242,0;-.6703,5.5229,0;.0124,5.7069,0;2.2,-1.6358,0;1.5394,-1.8881,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.481,1.3714,0;-3.9797,.5047,0;-3.5853,5.4694,0;-4.084,4.6026,0;3.6174,-3.3653,0;4.0257,-2.4525,0;-6.4479,3.2329,0;-3.6651,2.0542,0;3.3431,.5916,0;2.022,.0871,0;-7.8134,2.8648,0;-5.0305,1.6861,0;-3.2172,4.1039,0;-1.8518,4.472,0;2.7045,-2.957,0;-1.4836,3.1066,0;-4.966,3.3022,0;4.7858,-3.8146,0;
Duplicates	CHEMBL5195356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p0.sdf