CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107204_s0_p0_t0 (7662)

Formula C₂₇H₃₇N₃O₃S

MW 483.67

InChIKey XSCMWJRPAXZEEQ-LXFFPTGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.5493

PSA 118.59

MR 143.65

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.50085

PM7_Total_Energy_ev -5438.23025

PM7_Electronic_Energy_ev -53542.02568

PM7_Dipole_Debye 4.00328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 492.32

PM7_COSMO_Volue_cubic_ang 635.08

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.1579905685093004

OPENEYE_Name [(2~{R})-2-[[[(~{Z})-~{N}-[(4-acetamidophenyl)methyl]-~{C}-sulfanyl-carbonimidoyl]amino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

SMILES c1cc(c(cc1CC(CNC(=NCc2ccc(cc2)NC(=O)C)S)COC(=O)C(C)(C)C)C)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C/N=C(/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C)S

InChI 1/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)/f/h29-30,34H

InChI_3D 1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)/t23-/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,21,2,1,3,4,5,6,7,22,23,24,25,10,11,13,8,9,26,12,14,15,27,28,30,29,31,32,33,34/E:(4,5,6)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;;;;s10;s11;s13;;;;s9;s8;;;s22s24s25;s14s19s20s21;w15s23;s12s13;s15s24;d13;d14;s14s25;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s34;/rC:;-.8675,.4975,0;3.588,-5.7012,0;5.0918,-4.8359,0;4.0894,-6.5724,0;5.5932,-5.7071,0;.8675,1.5027,0;4.0918,-4.8373,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.0945,-6.5798,0;5.092,-8.3119,0;4.6006,1.2241,0;2.0943,-3.1024,0;-1.735,2.0001,0;0,3.0104,0;5.5907,-9.1786,0;4.2366,2.5907,0;5.9672,1.5882,0;5.6031,2.9547,0;1.7328,-.0038,0;3.5931,-3.9706,0;2.0968,-1.3703,0;3.0994,.3603,0;2.5981,-.505,0;5.1019,2.0894,0;3.0943,-3.1038,0;5.5932,-7.4466,0;1.5956,-2.2356,0;4.092,-8.3104,0;5.0994,.3574,0;3.6006,1.2256,0;1.5931,-3.9677,0;0,-.5,0;-1.3001,.2469,0;3.088,-5.6997,0;5.3418,-4.4028,0;3.8375,-7.0043,0;6.0932,-5.7064,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.0241,-8.9292,0;5.1573,-9.428,0;5.8401,-9.612,0;3.9859,2.158,0;4.4872,3.0233,0;3.8039,2.8413,0;6.2178,2.0208,0;5.7165,1.1555,0;6.3998,1.3376,0;5.1705,3.2054,0;6.0358,2.7041,0;5.8537,3.3874,0;1.4822,-.4364,0;1.9834,.4289,0;4.0264,-3.7212,0;3.1597,-4.2199,0;1.6642,-1.1197,0;2.5295,-1.6209,0;3.532,.1097,0;2.6667,.6109,0;3.0307,-.7556,0;6.0932,-7.4473,0;1.0956,-2.2349,0;1.8424,-4.401,0;

Duplicates CHEMBL107204_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107204_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107204_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107204_s0_p0_t0.sdf

Formula	C₂₇H₃₇N₃O₃S
MW	483.67
InChIKey	XSCMWJRPAXZEEQ-LXFFPTGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.5493
PSA	118.59
MR	143.65
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.50085
PM7_Total_Energy_ev	-5438.23025
PM7_Electronic_Energy_ev	-53542.02568
PM7_Dipole_Debye	4.00328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	492.32
PM7_COSMO_Volue_cubic_ang	635.08
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.1579905685093004
OPENEYE_Name	[(2~{R})-2-[[[(~{Z})-~{N}-[(4-acetamidophenyl)methyl]-~{C}-sulfanyl-carbonimidoyl]amino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILES	c1cc(c(cc1CC(CNC(=NCc2ccc(cc2)NC(=O)C)S)COC(=O)C(C)(C)C)C)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C/N=C(/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C)S
InChI	1/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)/f/h29-30,34H
InChI_3D	1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)/t23-/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,21,2,1,3,4,5,6,7,22,23,24,25,10,11,13,8,9,26,12,14,15,27,28,30,29,31,32,33,34/E:(4,5,6)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;;;;s10;s11;s13;;;;s9;s8;;;s22s24s25;s14s19s20s21;w15s23;s12s13;s15s24;d13;d14;s14s25;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s34;/rC:;-.8675,.4975,0;3.588,-5.7012,0;5.0918,-4.8359,0;4.0894,-6.5724,0;5.5932,-5.7071,0;.8675,1.5027,0;4.0918,-4.8373,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.0945,-6.5798,0;5.092,-8.3119,0;4.6006,1.2241,0;2.0943,-3.1024,0;-1.735,2.0001,0;0,3.0104,0;5.5907,-9.1786,0;4.2366,2.5907,0;5.9672,1.5882,0;5.6031,2.9547,0;1.7328,-.0038,0;3.5931,-3.9706,0;2.0968,-1.3703,0;3.0994,.3603,0;2.5981,-.505,0;5.1019,2.0894,0;3.0943,-3.1038,0;5.5932,-7.4466,0;1.5956,-2.2356,0;4.092,-8.3104,0;5.0994,.3574,0;3.6006,1.2256,0;1.5931,-3.9677,0;0,-.5,0;-1.3001,.2469,0;3.088,-5.6997,0;5.3418,-4.4028,0;3.8375,-7.0043,0;6.0932,-5.7064,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.0241,-8.9292,0;5.1573,-9.428,0;5.8401,-9.612,0;3.9859,2.158,0;4.4872,3.0233,0;3.8039,2.8413,0;6.2178,2.0208,0;5.7165,1.1555,0;6.3998,1.3376,0;5.1705,3.2054,0;6.0358,2.7041,0;5.8537,3.3874,0;1.4822,-.4364,0;1.9834,.4289,0;4.0264,-3.7212,0;3.1597,-4.2199,0;1.6642,-1.1197,0;2.5295,-1.6209,0;3.532,.1097,0;2.6667,.6109,0;3.0307,-.7556,0;6.0932,-7.4473,0;1.0956,-2.2349,0;1.8424,-4.401,0;
Duplicates	CHEMBL107204_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107204_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107204_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107204_s0_p0_t0.sdf