CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106217_p0_t0 (6537)

Formula C₃₀H₃₁Cl₃N₄O₂S

MW 618.02

InChIKey GGDPOHRNDFHTNA-AMXGNBKCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.15

logP 6.6119

PSA 103.81

MR 170.698

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.99958

PM7_Total_Energy_ev -6415.85224

PM7_Electronic_Energy_ev -69412.02716

PM7_Dipole_Debye 7.16448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 499.4

PM7_COSMO_Volue_cubic_ang 723.09

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.927203978969233

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-[(3,4-dichlorophenyl)methyl]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccc(c(c1)Cl)Cl)N(Cc1ccccc1)C

InChI 1/C30H31Cl3N4O2S/c1-36(19-20-8-3-2-4-9-20)29(39)26(17-21-13-14-24(32)25(33)16-21)35-28(38)27-12-7-15-37(27)30(40)34-18-22-10-5-6-11-23(22)31/h2-6,8-11,13-14,16,26-27H,7,12,15,17-19H2,1H3,(H,34,40)(H,35,38)/f/h35,40H

InChI_3D 1S/C30H31Cl3N4O2S/c1-36(19-20-8-3-2-4-9-20)29(39)26(17-21-13-14-24(32)25(33)16-21)35-28(38)27-12-7-15-37(27)30(40)34-18-22-10-5-6-11-23(22)31/h2-6,8-11,13-14,16,26-27H,7,12,15,17-19H2,1H3,(H,34,40)(H,35,38)/t26-,27-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,22,6,7,8,10,23,9,11,24,12,27,28,29,13,14,15,16,17,18,30,25,19,20,21,38,39,40,31,33,34,32,35,36,37/E:(3,4)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;s9d12;d8;d10s15;s11;s12d17;;;;;s22;s22;s19s23;;s14;s15;s13;s20s27;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s21;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s37;/rC:10.0174,-1.0442,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;4.096,-2.9059,0;.4961,6.5477,0;3.6916,-3.8206,0;2.511,-2.1998,0;8.1822,-.2233,0;3.5107,-2.095,0;1.3615,5.0439,0;.4888,5.5426,0;2.6919,-3.9253,0;2.0965,-3.1155,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;2.2876,-4.84,0;1.102,-3.2197,0;10.4738,-1.2484,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;4.5932,-2.8538,0;.0642,6.7996,0;3.986,-4.2247,0;2.2184,-1.7943,0;.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;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;

Duplicates CHEMBL106217_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106217_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106217_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106217_p0_t0.sdf

Formula	C₃₀H₃₁Cl₃N₄O₂S
MW	618.02
InChIKey	GGDPOHRNDFHTNA-AMXGNBKCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.15
logP	6.6119
PSA	103.81
MR	170.698
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.99958
PM7_Total_Energy_ev	-6415.85224
PM7_Electronic_Energy_ev	-69412.02716
PM7_Dipole_Debye	7.16448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	499.4
PM7_COSMO_Volue_cubic_ang	723.09
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.927203978969233
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-[(3,4-dichlorophenyl)methyl]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccc(c(c1)Cl)Cl)N(Cc1ccccc1)C
InChI	1/C30H31Cl3N4O2S/c1-36(19-20-8-3-2-4-9-20)29(39)26(17-21-13-14-24(32)25(33)16-21)35-28(38)27-12-7-15-37(27)30(40)34-18-22-10-5-6-11-23(22)31/h2-6,8-11,13-14,16,26-27H,7,12,15,17-19H2,1H3,(H,34,40)(H,35,38)/f/h35,40H
InChI_3D	1S/C30H31Cl3N4O2S/c1-36(19-20-8-3-2-4-9-20)29(39)26(17-21-13-14-24(32)25(33)16-21)35-28(38)27-12-7-15-37(27)30(40)34-18-22-10-5-6-11-23(22)31/h2-6,8-11,13-14,16,26-27H,7,12,15,17-19H2,1H3,(H,34,40)(H,35,38)/t26-,27-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,22,6,7,8,10,23,9,11,24,12,27,28,29,13,14,15,16,17,18,30,25,19,20,21,38,39,40,31,33,34,32,35,36,37/E:(3,4)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;s9d12;d8;d10s15;s11;s12d17;;;;;s22;s22;s19s23;;s14;s15;s13;s20s27;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s21;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s37;/rC:10.0174,-1.0442,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;4.096,-2.9059,0;.4961,6.5477,0;3.6916,-3.8206,0;2.511,-2.1998,0;8.1822,-.2233,0;3.5107,-2.095,0;1.3615,5.0439,0;.4888,5.5426,0;2.6919,-3.9253,0;2.0965,-3.1155,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;2.2876,-4.84,0;1.102,-3.2197,0;10.4738,-1.2484,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;4.5932,-2.8538,0;.0642,6.7996,0;3.986,-4.2247,0;2.2184,-1.7943,0;.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;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;
Duplicates	CHEMBL106217_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106217_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106217_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106217_p0_t0.sdf