CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191060 (2533334)

Formula C₃₄H₄₃N₅O₇

MW 633.74

InChIKey DVFMRMSQBLLRFB-WIHPUOKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.7

logP 4.579

PSA 168.58

MR 176.583

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.07151

PM7_Total_Energy_ev -7756.12064

PM7_Electronic_Energy_ev -84894.37199

PM7_Dipole_Debye 5.36787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 612.77

PM7_COSMO_Volue_cubic_ang 792.45

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.1289631075295894

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 2,4,6-trimethylpyridine-3-carboxylate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(cc(nc3C)C)C)CC4C(=O)NCCC4)CC(C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)cc(nc1C)C)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/f/h35,38-39H

InChI_3D 1S/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/t22-,25-,26-/m0/s1

AuxInfo 1/1/N:26,27,23,24,25,28,1,19,20,2,3,21,31,5,30,4,29,34,8,12,13,22,6,9,32,33,11,17,10,7,14,18,16,15,37,35,36,39,38,43,40,44,42,41,45,46/E:(1,2)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;d5s7;s2d6;d3s6;d4;s5;d7;;s7;s11;;;;s19;s19;s14s20;s8;s12;s13;;;;s17;s22;;s17s30;s18s31;s26s27s31;d12s13;s9s11;s14s21;s16s33;s18s32;d14;d15;d16;d17;d18;s10s28;s15s29;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s37;s38;s39;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.1484,-5.4611,0;1.736,-.0012,0;4.6521,-4.5957,0;3.6521,-4.5972,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.6497,-6.3323,0;5.1535,-5.4669,0;9.2284,-2.1214,0;5.1521,-3.7296,0;4.2858,.5024,0;5.6519,-1.1315,0;5.7858,.3685,0;11.1109,-1.4308,0;10.3423,-.7911,0;10.9373,-2.421,0;9.4019,-1.1313,0;3.1533,-3.7305,0;3.146,-7.1962,0;6.1535,-5.4654,0;6.7856,3.3685,0;5.7856,4.3685,0;.0012,-1.9973,0;5.152,-1.9976,0;7.6519,-1.1314,0;5.7857,2.3685,0;6.6519,-1.1315,0;5.7857,1.3685,0;5.7856,3.3685,0;4.6549,-6.3397,0;2.6938,1.3169,0;9.9952,-2.7713,0;4.7857,1.3684,0;6.6519,-.1315,0;8.288,-2.4616,0;6.1521,-3.7296,0;4.7859,-.3636,0;5.1519,-.2655,0;4.9198,-.1316,0;.8675,-1.4978,0;4.652,-2.8636,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;2.6484,-5.4597,0;11.5811,-1.6009,0;11.3596,-.9971,0;10.7247,-.4689,0;10.0923,-.3581,0;11.0266,-2.9129,0;11.4373,-2.4195,0;9.3155,-.6388,0;2.7199,-3.9799,0;3.5867,-3.4811,0;2.9039,-3.2971,0;2.7141,-6.9443,0;3.5779,-7.4481,0;2.8941,-7.6281,0;6.1543,-5.9654,0;6.1527,-4.9654,0;6.6535,-5.4646,0;6.7857,2.8685,0;6.7856,3.8685,0;7.2856,3.3686,0;5.2856,4.3684,0;6.2856,4.3685,0;5.7855,4.8685,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.7189,-1.7476,0;5.585,-2.2476,0;7.6519,-.6314,0;7.6519,-1.6314,0;6.2857,2.3685,0;5.2857,2.3684,0;6.6519,-1.6315,0;6.2857,1.3685,0;5.2856,3.3684,0;2.8483,1.7924,0;9.9089,-3.2638,0;4.5357,1.8014,0;7.0849,.1185,0;

Duplicates CHEMBL5191060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191060.sdf

Formula	C₃₄H₄₃N₅O₇
MW	633.74
InChIKey	DVFMRMSQBLLRFB-WIHPUOKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.7
logP	4.579
PSA	168.58
MR	176.583
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.07151
PM7_Total_Energy_ev	-7756.12064
PM7_Electronic_Energy_ev	-84894.37199
PM7_Dipole_Debye	5.36787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	612.77
PM7_COSMO_Volue_cubic_ang	792.45
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.1289631075295894
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 2,4,6-trimethylpyridine-3-carboxylate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(cc(nc3C)C)C)CC4C(=O)NCCC4)CC(C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)cc(nc1C)C)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/f/h35,38-39H
InChI_3D	1S/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/t22-,25-,26-/m0/s1
AuxInfo	1/1/N:26,27,23,24,25,28,1,19,20,2,3,21,31,5,30,4,29,34,8,12,13,22,6,9,32,33,11,17,10,7,14,18,16,15,37,35,36,39,38,43,40,44,42,41,45,46/E:(1,2)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;d5s7;s2d6;d3s6;d4;s5;d7;;s7;s11;;;;s19;s19;s14s20;s8;s12;s13;;;;s17;s22;;s17s30;s18s31;s26s27s31;d12s13;s9s11;s14s21;s16s33;s18s32;d14;d15;d16;d17;d18;s10s28;s15s29;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s37;s38;s39;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.1484,-5.4611,0;1.736,-.0012,0;4.6521,-4.5957,0;3.6521,-4.5972,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.6497,-6.3323,0;5.1535,-5.4669,0;9.2284,-2.1214,0;5.1521,-3.7296,0;4.2858,.5024,0;5.6519,-1.1315,0;5.7858,.3685,0;11.1109,-1.4308,0;10.3423,-.7911,0;10.9373,-2.421,0;9.4019,-1.1313,0;3.1533,-3.7305,0;3.146,-7.1962,0;6.1535,-5.4654,0;6.7856,3.3685,0;5.7856,4.3685,0;.0012,-1.9973,0;5.152,-1.9976,0;7.6519,-1.1314,0;5.7857,2.3685,0;6.6519,-1.1315,0;5.7857,1.3685,0;5.7856,3.3685,0;4.6549,-6.3397,0;2.6938,1.3169,0;9.9952,-2.7713,0;4.7857,1.3684,0;6.6519,-.1315,0;8.288,-2.4616,0;6.1521,-3.7296,0;4.7859,-.3636,0;5.1519,-.2655,0;4.9198,-.1316,0;.8675,-1.4978,0;4.652,-2.8636,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;2.6484,-5.4597,0;11.5811,-1.6009,0;11.3596,-.9971,0;10.7247,-.4689,0;10.0923,-.3581,0;11.0266,-2.9129,0;11.4373,-2.4195,0;9.3155,-.6388,0;2.7199,-3.9799,0;3.5867,-3.4811,0;2.9039,-3.2971,0;2.7141,-6.9443,0;3.5779,-7.4481,0;2.8941,-7.6281,0;6.1543,-5.9654,0;6.1527,-4.9654,0;6.6535,-5.4646,0;6.7857,2.8685,0;6.7856,3.8685,0;7.2856,3.3686,0;5.2856,4.3684,0;6.2856,4.3685,0;5.7855,4.8685,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.7189,-1.7476,0;5.585,-2.2476,0;7.6519,-.6314,0;7.6519,-1.6314,0;6.2857,2.3685,0;5.2857,2.3684,0;6.6519,-1.6315,0;6.2857,1.3685,0;5.2856,3.3684,0;2.8483,1.7924,0;9.9089,-3.2638,0;4.5357,1.8014,0;7.0849,.1185,0;
Duplicates	CHEMBL5191060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191060.sdf