CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100772_s0_t0 (813)

Formula C₃₂H₃₉Cl₂N₅O₁₂S

MW 788.65

InChIKey HMQRKINHLVZOKR-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 28

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 17

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 1.51

logP 6.3976

PSA 273.75

MR 191.107

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.93801

PM7_Total_Energy_ev -9638.08043

PM7_Electronic_Energy_ev -110205.05238

PM7_Dipole_Debye 6.26733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 650.59

PM7_COSMO_Volue_cubic_ang 908.7

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 4.0532534118276695

OPENEYE_Name 4-chlorobutyl (2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-2-[[2-(4-chlorobutoxy)-2-oxo-ethyl]amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)OCCCCCl)CCC(=O)NC(C(=O)NCC(=O)OCCCCCl)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES ClCCCCOC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)OCCCCCl)CSc1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C32H39Cl2N5O12S/c33-14-4-6-16-49-29(41)19-35-30(42)25(21-52-27-12-10-23(38(45)46)18-26(27)39(47)48)36-28(40)13-11-24(31(43)50-17-7-5-15-34)37-32(44)51-20-22-8-2-1-3-9-22/h1-3,8-10,12,18,24-25H,4-7,11,13-17,19-21H2,(H,35,42)(H,36,40)(H,37,44)/f/h35-37H

InChI_3D 1S/C32H41Cl2N5O12S/c33-14-4-6-16-49-29(41)19-35-30(42)25(21-52-27-12-10-23(38(45)46)18-26(27)39(47)48)36-28(40)13-11-24(31(43)50-17-7-5-15-34)37-32(44)51-20-22-8-2-1-3-9-22/h1-3,8-10,12,18,24-25H,4-7,11,13-17,19-21H2,(H,35,42)(H,36,40)(H,37,44)(H,45,46)(H,47,48)/t24-,25+/m1/s1

AuxInfo 1/1/N:1,2,3,24,25,22,23,4,5,6,21,7,19,29,30,26,27,8,20,18,28,9,10,32,31,11,12,13,15,14,16,17,51,52,33,34,35,36,37,40,42,41,43,44,38,45,39,46,47,48,49,50/E:(2,3)(8,9)(45,46)(47,48)/F:m/E:m/CRV:38.5,39.5/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;s9;s13;s15;s19;;;s22;s23;s22;s23;;s24;s25;s14s28;s16s21;s14s20;s13s31;s17s32;s10;s11;s36;s37;d13;d14;d15;d16;d17;d36;d37;s15s26;s16s27;s17s18;s12s28;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.7091,8.1458,0;-7.7039,8.1458,0;-8.7091,6.4108,0;0,2.0104,0;-9.2066,7.2783,0;-7.7039,6.4108,0;-7.1962,7.2783,0;-4.3301,7.5104,0;-4.6962,9.8764,0;-7.1962,10.7424,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-6.1962,10.7424,0;-2.5981,6.5104,0;-9.6962,11.6085,0;-.7321,9.4745,0;-10.6962,11.6085,0;-.2321,10.3405,0;-8.6962,11.6085,0;-1.2321,8.6085,0;-5.6962,8.1444,0;-11.6962,11.6085,0;.2679,11.2066,0;-5.1962,9.0104,0;-1.7321,6.0104,0;-5.1962,10.7424,0;-4.3301,8.5104,0;-.866,5.5104,0;-10.2066,7.2783,0;-7.2064,5.5433,0;-10.7066,6.4123,0;-6.2064,5.5404,0;-5.1962,7.0104,0;-3.6962,9.8764,0;-7.6962,9.8764,0;-.2321,6.8764,0;-1.7321,4.0104,0;-10.7066,8.1444,0;-7.709,4.6788,0;-7.6962,11.6085,0;-1.7321,7.7425,0;0,4.0104,0;-6.1962,7.2783,0;-12.6962,11.6085,0;.7679,12.0726,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9597,8.5785,0;-7.4551,8.5796,0;-8.9597,5.9782,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-6.1962,10.2424,0;-6.1962,11.2424,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-9.6962,11.1085,0;-9.6962,12.1085,0;-.299,9.2245,0;-1.1651,9.7245,0;-10.6962,12.1085,0;-10.6962,11.1085,0;-.6651,10.5905,0;.201,10.0905,0;-8.6962,11.1085,0;-8.6962,12.1085,0;-.799,8.3585,0;-1.6651,8.8585,0;-5.2631,7.8944,0;-6.1292,8.3944,0;-11.6962,11.1085,0;-11.6962,12.1085,0;.701,10.9566,0;-.1651,11.4566,0;-5.6292,9.2604,0;-1.9821,5.5774,0;-4.9462,11.1755,0;-3.8971,8.7604,0;-.433,5.7604,0;

Duplicates CHEMBL100772_s0_t0;CHEMBL100772_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100772_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100772_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100772_s0_t0.sdf

Formula	C₃₂H₃₉Cl₂N₅O₁₂S
MW	788.65
InChIKey	HMQRKINHLVZOKR-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	28
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	17
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	1.51
logP	6.3976
PSA	273.75
MR	191.107
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.93801
PM7_Total_Energy_ev	-9638.08043
PM7_Electronic_Energy_ev	-110205.05238
PM7_Dipole_Debye	6.26733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	650.59
PM7_COSMO_Volue_cubic_ang	908.7
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	4.0532534118276695
OPENEYE_Name	4-chlorobutyl (2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-2-[[2-(4-chlorobutoxy)-2-oxo-ethyl]amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OCCCCCl)CCC(=O)NC(C(=O)NCC(=O)OCCCCCl)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	ClCCCCOC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)OCCCCCl)CSc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C32H39Cl2N5O12S/c33-14-4-6-16-49-29(41)19-35-30(42)25(21-52-27-12-10-23(38(45)46)18-26(27)39(47)48)36-28(40)13-11-24(31(43)50-17-7-5-15-34)37-32(44)51-20-22-8-2-1-3-9-22/h1-3,8-10,12,18,24-25H,4-7,11,13-17,19-21H2,(H,35,42)(H,36,40)(H,37,44)/f/h35-37H
InChI_3D	1S/C32H41Cl2N5O12S/c33-14-4-6-16-49-29(41)19-35-30(42)25(21-52-27-12-10-23(38(45)46)18-26(27)39(47)48)36-28(40)13-11-24(31(43)50-17-7-5-15-34)37-32(44)51-20-22-8-2-1-3-9-22/h1-3,8-10,12,18,24-25H,4-7,11,13-17,19-21H2,(H,35,42)(H,36,40)(H,37,44)(H,45,46)(H,47,48)/t24-,25+/m1/s1
AuxInfo	1/1/N:1,2,3,24,25,22,23,4,5,6,21,7,19,29,30,26,27,8,20,18,28,9,10,32,31,11,12,13,15,14,16,17,51,52,33,34,35,36,37,40,42,41,43,44,38,45,39,46,47,48,49,50/E:(2,3)(8,9)(45,46)(47,48)/F:m/E:m/CRV:38.5,39.5/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;s9;s13;s15;s19;;;s22;s23;s22;s23;;s24;s25;s14s28;s16s21;s14s20;s13s31;s17s32;s10;s11;s36;s37;d13;d14;d15;d16;d17;d36;d37;s15s26;s16s27;s17s18;s12s28;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.7091,8.1458,0;-7.7039,8.1458,0;-8.7091,6.4108,0;0,2.0104,0;-9.2066,7.2783,0;-7.7039,6.4108,0;-7.1962,7.2783,0;-4.3301,7.5104,0;-4.6962,9.8764,0;-7.1962,10.7424,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-6.1962,10.7424,0;-2.5981,6.5104,0;-9.6962,11.6085,0;-.7321,9.4745,0;-10.6962,11.6085,0;-.2321,10.3405,0;-8.6962,11.6085,0;-1.2321,8.6085,0;-5.6962,8.1444,0;-11.6962,11.6085,0;.2679,11.2066,0;-5.1962,9.0104,0;-1.7321,6.0104,0;-5.1962,10.7424,0;-4.3301,8.5104,0;-.866,5.5104,0;-10.2066,7.2783,0;-7.2064,5.5433,0;-10.7066,6.4123,0;-6.2064,5.5404,0;-5.1962,7.0104,0;-3.6962,9.8764,0;-7.6962,9.8764,0;-.2321,6.8764,0;-1.7321,4.0104,0;-10.7066,8.1444,0;-7.709,4.6788,0;-7.6962,11.6085,0;-1.7321,7.7425,0;0,4.0104,0;-6.1962,7.2783,0;-12.6962,11.6085,0;.7679,12.0726,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9597,8.5785,0;-7.4551,8.5796,0;-8.9597,5.9782,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-6.1962,10.2424,0;-6.1962,11.2424,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-9.6962,11.1085,0;-9.6962,12.1085,0;-.299,9.2245,0;-1.1651,9.7245,0;-10.6962,12.1085,0;-10.6962,11.1085,0;-.6651,10.5905,0;.201,10.0905,0;-8.6962,11.1085,0;-8.6962,12.1085,0;-.799,8.3585,0;-1.6651,8.8585,0;-5.2631,7.8944,0;-6.1292,8.3944,0;-11.6962,11.1085,0;-11.6962,12.1085,0;.701,10.9566,0;-.1651,11.4566,0;-5.6292,9.2604,0;-1.9821,5.5774,0;-4.9462,11.1755,0;-3.8971,8.7604,0;-.433,5.7604,0;
Duplicates	CHEMBL100772_s0_t0;CHEMBL100772_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100772_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100772_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100772_s0_t0.sdf