CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109970 (10749)

Formula C₃₉H₅₈N₆O₇

MW 722.92

InChIKey QFLMAWWUGVKQOP-MMMPNBJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.99

logP 5.6416

PSA 187.85

MR 199.047

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.99999

PM7_Total_Energy_ev -8761.11541

PM7_Electronic_Energy_ev -108038.95009

PM7_Dipole_Debye 6.44174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 702.25

PM7_COSMO_Volue_cubic_ang 951.23

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.7695114469882194

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-1-benzyl-2-[[2-[[(1~{R},2~{S})-1-(cyclohexylmethyl)-2-hydroxy-4-[[(1~{S},2~{S})-2-methyl-1-(3-pyridylmethylcarbamoyl)butyl]amino]-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cccnc3)C(C)CC)O)NC(=O)OC(C)(C)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)NCc1cccnc1)NC(=O)C[C@@H]([C@H](NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC1CCCCC1)O)C

InChI 1/C39H58N6O7/c1-6-26(2)35(37(50)41-24-29-18-13-19-40-23-29)45-33(47)22-32(46)30(20-27-14-9-7-10-15-27)43-34(48)25-42-36(49)31(21-28-16-11-8-12-17-28)44-38(51)52-39(3,4)5/h8,11-13,16-19,23,26-27,30-32,35,46H,6-7,9-10,14-15,20-22,24-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)(H,45,47)/f/h41-45H

InChI_3D 1S/C39H58N6O7/c1-6-26(2)35(37(50)41-24-29-18-13-19-40-23-29)45-33(47)22-32(46)30(20-27-14-9-7-10-15-27)43-34(48)25-42-36(49)31(21-28-16-11-8-12-17-28)44-38(51)52-39(3,4)5/h8,11-13,16-19,23,26-27,30-32,35,46H,6-7,9-10,14-15,20-22,24-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)(H,45,47)/t26-,30+,31+,32-,35-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,33,17,1,18,19,2,3,4,20,21,5,6,7,8,32,28,30,9,29,31,36,22,10,11,37,35,38,12,13,34,15,14,16,39,40,41,42,44,45,43,51,46,47,49,48,50,52/E:(3,4,5)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;;;s17;s17;s18;s19;s20s21;;;;;;s10;s11;s12;s13;s22;s23;s14;s15s28;s24s33s34;s32;s30s37;s25s26s27;d8s9;s14s29;s15s31;s12s34;s13s37;s16s35;d12;d13;d14;d15;d16;s38;s16s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s41;s42;s43;s44;s45;s51;/rC:10.0115,-.9422,0;9.5102,-.0769,0;11.0115,-.9466,0;-.8675,.4975,0;10.0141,.7929,0;11.5154,-.0768,0;;-.8675,1.5027,0;.8675,1.5027,0;11.0192,.7974,0;.8675,.4975,0;4.3327,1.2245,0;7.5685,3.8179,0;3.4648,-.0063,0;10.1658,3.3141,0;12.5324,3.6767,0;6.8648,8.1797,0;6.0972,7.5387,0;7.8056,7.8409,0;6.2722,6.5489,0;7.9807,6.851,0;7.2149,6.2,0;6.926,-2.0113,0;4.6942,-1.8741,0;15.0336,4.5391,0;14.0322,3.5406,0;14.0351,5.5406,0;11.8964,2.3116,0;1.7328,-.0038,0;4.8339,2.0898,0;8.4338,3.3167,0;6.3377,4.6857,0;6.0607,-1.51,0;4.3301,-.5075,0;11.0311,2.8129,0;5.1954,-1.0088,0;5.8364,3.8204,0;5.3352,2.9551,0;14.0336,4.5406,0;0,2.0104,0;2.5981,-.505,0;9.2991,2.8154,0;4.8314,.3578,0;6.7017,3.3192,0;11.5324,3.6782,0;3.3327,1.226,0;7.5699,4.8179,0;3.4663,.9937,0;10.1673,4.3141,0;13.0311,2.81,0;4.4699,3.4564,0;13.0336,4.542,0;9.7609,-1.3749,0;9.0102,-.0769,0;11.2603,-1.3803,0;-1.3001,.2469,0;9.7634,1.2255,0;12.0154,-.079,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1141,8.6131,0;6.4819,8.5012,0;5.8478,7.9721,0;5.6272,7.3679,0;8.3056,7.8416,0;7.8913,8.3335,0;5.7722,6.5496,0;6.1837,6.0568,0;8.2326,6.4191,0;8.4501,7.0232,0;7.5987,5.8796,0;6.6754,-2.4439,0;7.1767,-1.5786,0;7.3587,-2.2619,0;5.1268,-2.1247,0;4.2615,-1.6234,0;4.4436,-2.3067,0;15.0344,5.0391,0;15.0329,4.0391,0;15.5336,4.5384,0;14.5322,3.5399,0;13.5322,3.5413,0;14.0315,3.0406,0;13.5351,5.5413,0;14.5351,5.5399,0;14.0358,6.0406,0;12.3291,2.061,0;12.147,2.7443,0;1.9834,.4289,0;1.4822,-.4364,0;4.4013,2.3405,0;5.2666,1.8392,0;8.6844,3.7493,0;8.1831,2.884,0;6.7703,4.4351,0;5.905,4.9364,0;6.3114,-1.0774,0;5.8101,-1.9427,0;4.0795,-.9402,0;10.7805,2.3802,0;5.4461,-.5761,0;5.4038,4.0711,0;5.7678,2.7045,0;2.5974,-1.005,0;9.2983,2.3154,0;5.3314,.3571,0;6.701,2.8192,0;11.283,4.1116,0;4.0365,3.207,0;

Duplicates CHEMBL109970

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109970.sdf

Formula	C₃₉H₅₈N₆O₇
MW	722.92
InChIKey	QFLMAWWUGVKQOP-MMMPNBJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.99
logP	5.6416
PSA	187.85
MR	199.047
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.99999
PM7_Total_Energy_ev	-8761.11541
PM7_Electronic_Energy_ev	-108038.95009
PM7_Dipole_Debye	6.44174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	702.25
PM7_COSMO_Volue_cubic_ang	951.23
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.7695114469882194
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-1-benzyl-2-[[2-[[(1~{R},2~{S})-1-(cyclohexylmethyl)-2-hydroxy-4-[[(1~{S},2~{S})-2-methyl-1-(3-pyridylmethylcarbamoyl)butyl]amino]-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cccnc3)C(C)CC)O)NC(=O)OC(C)(C)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCc1cccnc1)NC(=O)C[C@@H]([C@H](NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC1CCCCC1)O)C
InChI	1/C39H58N6O7/c1-6-26(2)35(37(50)41-24-29-18-13-19-40-23-29)45-33(47)22-32(46)30(20-27-14-9-7-10-15-27)43-34(48)25-42-36(49)31(21-28-16-11-8-12-17-28)44-38(51)52-39(3,4)5/h8,11-13,16-19,23,26-27,30-32,35,46H,6-7,9-10,14-15,20-22,24-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)(H,45,47)/f/h41-45H
InChI_3D	1S/C39H58N6O7/c1-6-26(2)35(37(50)41-24-29-18-13-19-40-23-29)45-33(47)22-32(46)30(20-27-14-9-7-10-15-27)43-34(48)25-42-36(49)31(21-28-16-11-8-12-17-28)44-38(51)52-39(3,4)5/h8,11-13,16-19,23,26-27,30-32,35,46H,6-7,9-10,14-15,20-22,24-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)(H,45,47)/t26-,30+,31+,32-,35-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,33,17,1,18,19,2,3,4,20,21,5,6,7,8,32,28,30,9,29,31,36,22,10,11,37,35,38,12,13,34,15,14,16,39,40,41,42,44,45,43,51,46,47,49,48,50,52/E:(3,4,5)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;;;s17;s17;s18;s19;s20s21;;;;;;s10;s11;s12;s13;s22;s23;s14;s15s28;s24s33s34;s32;s30s37;s25s26s27;d8s9;s14s29;s15s31;s12s34;s13s37;s16s35;d12;d13;d14;d15;d16;s38;s16s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s41;s42;s43;s44;s45;s51;/rC:10.0115,-.9422,0;9.5102,-.0769,0;11.0115,-.9466,0;-.8675,.4975,0;10.0141,.7929,0;11.5154,-.0768,0;;-.8675,1.5027,0;.8675,1.5027,0;11.0192,.7974,0;.8675,.4975,0;4.3327,1.2245,0;7.5685,3.8179,0;3.4648,-.0063,0;10.1658,3.3141,0;12.5324,3.6767,0;6.8648,8.1797,0;6.0972,7.5387,0;7.8056,7.8409,0;6.2722,6.5489,0;7.9807,6.851,0;7.2149,6.2,0;6.926,-2.0113,0;4.6942,-1.8741,0;15.0336,4.5391,0;14.0322,3.5406,0;14.0351,5.5406,0;11.8964,2.3116,0;1.7328,-.0038,0;4.8339,2.0898,0;8.4338,3.3167,0;6.3377,4.6857,0;6.0607,-1.51,0;4.3301,-.5075,0;11.0311,2.8129,0;5.1954,-1.0088,0;5.8364,3.8204,0;5.3352,2.9551,0;14.0336,4.5406,0;0,2.0104,0;2.5981,-.505,0;9.2991,2.8154,0;4.8314,.3578,0;6.7017,3.3192,0;11.5324,3.6782,0;3.3327,1.226,0;7.5699,4.8179,0;3.4663,.9937,0;10.1673,4.3141,0;13.0311,2.81,0;4.4699,3.4564,0;13.0336,4.542,0;9.7609,-1.3749,0;9.0102,-.0769,0;11.2603,-1.3803,0;-1.3001,.2469,0;9.7634,1.2255,0;12.0154,-.079,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1141,8.6131,0;6.4819,8.5012,0;5.8478,7.9721,0;5.6272,7.3679,0;8.3056,7.8416,0;7.8913,8.3335,0;5.7722,6.5496,0;6.1837,6.0568,0;8.2326,6.4191,0;8.4501,7.0232,0;7.5987,5.8796,0;6.6754,-2.4439,0;7.1767,-1.5786,0;7.3587,-2.2619,0;5.1268,-2.1247,0;4.2615,-1.6234,0;4.4436,-2.3067,0;15.0344,5.0391,0;15.0329,4.0391,0;15.5336,4.5384,0;14.5322,3.5399,0;13.5322,3.5413,0;14.0315,3.0406,0;13.5351,5.5413,0;14.5351,5.5399,0;14.0358,6.0406,0;12.3291,2.061,0;12.147,2.7443,0;1.9834,.4289,0;1.4822,-.4364,0;4.4013,2.3405,0;5.2666,1.8392,0;8.6844,3.7493,0;8.1831,2.884,0;6.7703,4.4351,0;5.905,4.9364,0;6.3114,-1.0774,0;5.8101,-1.9427,0;4.0795,-.9402,0;10.7805,2.3802,0;5.4461,-.5761,0;5.4038,4.0711,0;5.7678,2.7045,0;2.5974,-1.005,0;9.2983,2.3154,0;5.3314,.3571,0;6.701,2.8192,0;11.283,4.1116,0;4.0365,3.207,0;
Duplicates	CHEMBL109970
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109970.sdf