CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112091 (13227)

Formula C₄₀H₆₃N₇O₇S

MW 786.04

InChIKey GHOSSUACYAUAKQ-DKNIOQKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 120

Rotat_Bonds 28

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 4.71

logP 6.0954

PSA 243.19

MR 216.771

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.9243

PM7_Total_Energy_ev -9314.77347

PM7_Electronic_Energy_ev -113613.59347

PM7_Dipole_Debye 4.89388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 756.87

PM7_COSMO_Volue_cubic_ang 1004.79

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 2.579876459876931

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S})-3-[2-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]sulfanyl-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CSCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)O)NC(=O)OC(C)(C)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CSC[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)CC1CCCCC1)O)C

InChI 1/C40H63N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-33,36,48-49H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/f/h43,45-47H,41H2

InChI_3D 1S/C40H63N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-33,36,48-49H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,33+,36-/m0/s1

AuxInfo 1/1/N:22,23,21,24,25,26,32,15,1,16,17,2,3,18,19,4,5,31,27,29,6,28,33,30,35,10,20,7,8,37,36,38,39,11,12,34,9,13,14,40,43,41,44,42,46,47,45,52,53,48,49,50,51,54,55/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;s15;s15;s16;s17;s18s19;s10;;;;;;s7;s8;s11;s12;s20;s22;;s13;s23s32s34;s27;s31;s29s37;s33s36;s24s25s26;s6d10;d9s10;s9;s13s28;s11s34;s12s37;s14s36;d11;d12;d13;d14;s38;s39;s14s40;s30s33;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s32;s33;s33;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s52;s53;/rC:-8.2508,-11.9807,0;-8.2551,-10.9807,0;-7.3855,-12.4821,0;-7.3852,-10.4769,0;-6.5157,-11.9782,0;0,1.0051,0;-6.5111,-10.9731,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-.4538,-7.4647,0;-1.7293,-2.0024,0;-4.7828,-8.2387,0;3.6799,-9.0245,0;3.5058,-8.0397,0;2.9179,-9.6721,0;2.5601,-7.6991,0;1.9722,-9.3314,0;1.7885,-8.3432,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-7.284,-7.3761,0;-6.2827,-8.3747,0;-6.2854,-6.3747,0;-5.6458,-10.4719,0;-.8653,-.5012,0;-.5922,-4.2329,0;-1.3191,-7.9659,0;.9114,-6.8289,0;-4.3253,-3.506,0;-3.0498,-8.9683,0;-2.5946,-2.5036,0;-3.46,-3.0048,0;-4.7804,-9.9707,0;.4102,-5.9635,0;-.091,-5.0982,0;-3.9151,-9.4695,0;-6.284,-7.3747,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.0934,-3.3689,0;-.4552,-6.4647,0;-5.2816,-9.1054,0;-.5946,-2.5008,0;.4129,-7.9635,0;-.8626,-2.5012,0;-3.7828,-8.2373,0;.7743,-4.597,0;-3.4139,-10.3349,0;-5.284,-7.3733,0;-2.1844,-8.4671,0;-8.6834,-12.2313,0;-8.6888,-10.7319,0;-7.3855,-12.9821,0;-7.3874,-9.9769,0;-6.083,-12.2289,0;-.4337,1.2538,0;3.9318,-9.4564,0;4.1494,-8.8523,0;4.0058,-8.039,0;3.5915,-7.5471,0;2.6698,-10.1061,0;3.3026,-9.9914,0;2.8095,-7.2657,0;2.1773,-7.3775,0;1.4722,-9.3351,0;1.8879,-9.8243,0;1.3195,-8.5167,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-7.2847,-6.8761,0;-7.2833,-7.8761,0;-7.784,-7.3768,0;-6.7827,-8.3754,0;-5.7827,-8.374,0;-6.282,-8.8747,0;-5.7854,-6.374,0;-6.7854,-6.3754,0;-6.2861,-5.8747,0;-5.8964,-10.0393,0;-5.3952,-10.9046,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;-1.0685,-8.3986,0;-1.5697,-7.5333,0;.4787,-7.0795,0;1.344,-6.5783,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-3.3004,-8.5357,0;-2.7992,-9.401,0;-2.8452,-2.0709,0;-3.2094,-3.4375,0;-4.5298,-10.4034,0;.8428,-5.7129,0;-.5237,-5.3488,0;-4.1657,-9.0369,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;-2.3428,-3.8023,0;-.8885,-6.2153,0;-5.7816,-9.1061,0;.7736,-4.097,0;-2.9139,-10.3342,0;

Duplicates CHEMBL112091;CHEMBL113593

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112091.sdf

Formula	C₄₀H₆₃N₇O₇S
MW	786.04
InChIKey	GHOSSUACYAUAKQ-DKNIOQKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	120
Rotat_Bonds	28
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	4.71
logP	6.0954
PSA	243.19
MR	216.771
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.9243
PM7_Total_Energy_ev	-9314.77347
PM7_Electronic_Energy_ev	-113613.59347
PM7_Dipole_Debye	4.89388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	756.87
PM7_COSMO_Volue_cubic_ang	1004.79
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	2.579876459876931
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S})-3-[2-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]sulfanyl-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CSCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CSC[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)CC1CCCCC1)O)C
InChI	1/C40H63N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-33,36,48-49H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/f/h43,45-47H,41H2
InChI_3D	1S/C40H63N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-33,36,48-49H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,33+,36-/m0/s1
AuxInfo	1/1/N:22,23,21,24,25,26,32,15,1,16,17,2,3,18,19,4,5,31,27,29,6,28,33,30,35,10,20,7,8,37,36,38,39,11,12,34,9,13,14,40,43,41,44,42,46,47,45,52,53,48,49,50,51,54,55/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;s15;s15;s16;s17;s18s19;s10;;;;;;s7;s8;s11;s12;s20;s22;;s13;s23s32s34;s27;s31;s29s37;s33s36;s24s25s26;s6d10;d9s10;s9;s13s28;s11s34;s12s37;s14s36;d11;d12;d13;d14;s38;s39;s14s40;s30s33;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s32;s33;s33;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s52;s53;/rC:-8.2508,-11.9807,0;-8.2551,-10.9807,0;-7.3855,-12.4821,0;-7.3852,-10.4769,0;-6.5157,-11.9782,0;0,1.0051,0;-6.5111,-10.9731,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-.4538,-7.4647,0;-1.7293,-2.0024,0;-4.7828,-8.2387,0;3.6799,-9.0245,0;3.5058,-8.0397,0;2.9179,-9.6721,0;2.5601,-7.6991,0;1.9722,-9.3314,0;1.7885,-8.3432,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-7.284,-7.3761,0;-6.2827,-8.3747,0;-6.2854,-6.3747,0;-5.6458,-10.4719,0;-.8653,-.5012,0;-.5922,-4.2329,0;-1.3191,-7.9659,0;.9114,-6.8289,0;-4.3253,-3.506,0;-3.0498,-8.9683,0;-2.5946,-2.5036,0;-3.46,-3.0048,0;-4.7804,-9.9707,0;.4102,-5.9635,0;-.091,-5.0982,0;-3.9151,-9.4695,0;-6.284,-7.3747,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.0934,-3.3689,0;-.4552,-6.4647,0;-5.2816,-9.1054,0;-.5946,-2.5008,0;.4129,-7.9635,0;-.8626,-2.5012,0;-3.7828,-8.2373,0;.7743,-4.597,0;-3.4139,-10.3349,0;-5.284,-7.3733,0;-2.1844,-8.4671,0;-8.6834,-12.2313,0;-8.6888,-10.7319,0;-7.3855,-12.9821,0;-7.3874,-9.9769,0;-6.083,-12.2289,0;-.4337,1.2538,0;3.9318,-9.4564,0;4.1494,-8.8523,0;4.0058,-8.039,0;3.5915,-7.5471,0;2.6698,-10.1061,0;3.3026,-9.9914,0;2.8095,-7.2657,0;2.1773,-7.3775,0;1.4722,-9.3351,0;1.8879,-9.8243,0;1.3195,-8.5167,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-7.2847,-6.8761,0;-7.2833,-7.8761,0;-7.784,-7.3768,0;-6.7827,-8.3754,0;-5.7827,-8.374,0;-6.282,-8.8747,0;-5.7854,-6.374,0;-6.7854,-6.3754,0;-6.2861,-5.8747,0;-5.8964,-10.0393,0;-5.3952,-10.9046,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;-1.0685,-8.3986,0;-1.5697,-7.5333,0;.4787,-7.0795,0;1.344,-6.5783,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-3.3004,-8.5357,0;-2.7992,-9.401,0;-2.8452,-2.0709,0;-3.2094,-3.4375,0;-4.5298,-10.4034,0;.8428,-5.7129,0;-.5237,-5.3488,0;-4.1657,-9.0369,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;-2.3428,-3.8023,0;-.8885,-6.2153,0;-5.7816,-9.1061,0;.7736,-4.097,0;-2.9139,-10.3342,0;
Duplicates	CHEMBL112091;CHEMBL113593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112091.sdf