CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194305 (2536909)

Formula C₂₁H₂₇N₃O₅S

MW 433.52

InChIKey CAFXVHWGUZVBJT-HRCHMLQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.5066

PSA 135.97

MR 112.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.06697

PM7_Total_Energy_ev -5156.50687

PM7_Electronic_Energy_ev -46720.41255

PM7_Dipole_Debye 4.92327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 392.24

PM7_COSMO_Volue_cubic_ang 534.12

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 2.6397255414685685

OPENEYE_Name benzyl ~{N}-[(1~{R})-2-methyl-1-[2-(4-sulfamoylphenyl)ethylcarbamoyl]propyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)C(C)C

Canonical_SMILES CC([C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)NC(=O)OCc1ccccc1)C

InChI 1/C21H27N3O5S/c1-15(2)19(24-21(26)29-14-17-6-4-3-5-7-17)20(25)23-13-12-16-8-10-18(11-9-16)30(22,27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28)/f/h23-24H,22H2

InChI_3D 1S/C21H27N3O5S/c1-15(2)19(24-21(26)29-14-17-6-4-3-5-7-17)20(25)23-13-12-16-8-10-18(11-9-16)30(22,27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28)/t19-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,19,18,21,10,11,12,20,13,14,22,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s10;s11;s17;s13;s15s16s20;;s13s19;s14s20;d13;d14;;;s14s18;s12s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0955,.1817,0;-6.5981,1.0492,0;-5.5981,-.6888,0;-7.1007,.1787,0;-5.5981,1.0463,0;0,2.0104,0;-6.6033,-.6948,0;-3.0981,3.6444,0;-.866,4.5104,0;-2.9641,5.8764,0;-1.5981,6.2425,0;-5.0981,1.9123,0;0,3.0104,0;-4.5981,2.7783,0;-2.5981,4.5104,0;-2.0981,5.3764,0;-7.6033,-2.4268,0;-4.0981,3.6444,0;-1.7321,4.0104,0;-2.5981,2.7783,0;-.866,5.5104,0;-6.2372,-2.0608,0;-7.9693,-1.0608,0;0,4.0104,0;-7.1033,-1.5608,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5955,.1824,0;-6.8475,1.4826,0;-5.3469,-1.1211,0;-7.6007,.1801,0;-3.2141,5.4434,0;-2.7141,6.3094,0;-3.3971,6.1264,0;-2.0311,6.4925,0;-1.1651,5.9925,0;-1.3481,6.6755,0;-5.5311,2.1623,0;-4.6651,1.6623,0;-.5,3.0104,0;.5,3.0104,0;-4.1651,2.5283,0;-5.0311,3.0283,0;-3.0311,4.7604,0;-1.6651,5.1264,0;-7.3533,-2.8598,0;-8.1033,-2.4268,0;-4.3481,4.0774,0;-1.7321,3.5104,0;

Duplicates CHEMBL5194305

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194305.sdf

Formula	C₂₁H₂₇N₃O₅S
MW	433.52
InChIKey	CAFXVHWGUZVBJT-HRCHMLQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.5066
PSA	135.97
MR	112.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.06697
PM7_Total_Energy_ev	-5156.50687
PM7_Electronic_Energy_ev	-46720.41255
PM7_Dipole_Debye	4.92327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	392.24
PM7_COSMO_Volue_cubic_ang	534.12
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	2.6397255414685685
OPENEYE_Name	benzyl ~{N}-[(1~{R})-2-methyl-1-[2-(4-sulfamoylphenyl)ethylcarbamoyl]propyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)C(C)C
Canonical_SMILES	CC([C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)NC(=O)OCc1ccccc1)C
InChI	1/C21H27N3O5S/c1-15(2)19(24-21(26)29-14-17-6-4-3-5-7-17)20(25)23-13-12-16-8-10-18(11-9-16)30(22,27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28)/f/h23-24H,22H2
InChI_3D	1S/C21H27N3O5S/c1-15(2)19(24-21(26)29-14-17-6-4-3-5-7-17)20(25)23-13-12-16-8-10-18(11-9-16)30(22,27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28)/t19-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,19,18,21,10,11,12,20,13,14,22,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s10;s11;s17;s13;s15s16s20;;s13s19;s14s20;d13;d14;;;s14s18;s12s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0955,.1817,0;-6.5981,1.0492,0;-5.5981,-.6888,0;-7.1007,.1787,0;-5.5981,1.0463,0;0,2.0104,0;-6.6033,-.6948,0;-3.0981,3.6444,0;-.866,4.5104,0;-2.9641,5.8764,0;-1.5981,6.2425,0;-5.0981,1.9123,0;0,3.0104,0;-4.5981,2.7783,0;-2.5981,4.5104,0;-2.0981,5.3764,0;-7.6033,-2.4268,0;-4.0981,3.6444,0;-1.7321,4.0104,0;-2.5981,2.7783,0;-.866,5.5104,0;-6.2372,-2.0608,0;-7.9693,-1.0608,0;0,4.0104,0;-7.1033,-1.5608,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5955,.1824,0;-6.8475,1.4826,0;-5.3469,-1.1211,0;-7.6007,.1801,0;-3.2141,5.4434,0;-2.7141,6.3094,0;-3.3971,6.1264,0;-2.0311,6.4925,0;-1.1651,5.9925,0;-1.3481,6.6755,0;-5.5311,2.1623,0;-4.6651,1.6623,0;-.5,3.0104,0;.5,3.0104,0;-4.1651,2.5283,0;-5.0311,3.0283,0;-3.0311,4.7604,0;-1.6651,5.1264,0;-7.3533,-2.8598,0;-8.1033,-2.4268,0;-4.3481,4.0774,0;-1.7321,3.5104,0;
Duplicates	CHEMBL5194305
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194305.sdf