CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111320_p7 (12315)

Formula C₂₂H₃₁ClN₃O₃S

MW 453.02

InChIKey BFKNOKSSNSNADR-ZZXKYVFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.3032

PSA 103.42

MR 123.54

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.29319

PM7_Total_Energy_ev -5002.76514

PM7_Electronic_Energy_ev -46953.55429

PM7_Dipole_Debye 14.78978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.254

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 414.55

PM7_COSMO_Volue_cubic_ang 552.67

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 12.254

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -8.0115

PM7_Electronigativity_ev 8.0115

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 7.5644233647613435

OPENEYE_Name [(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethyl]ammonium

SMILES c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)NC3CCCCC3)O

Canonical_SMILES Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)NS(=O)(=O)NC1CCCCC1)O

InChI 1/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/p+1/fC22H31ClN3O3S/h24H/q+1

InChI_3D 1S/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/p+1/t22-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,7,16,17,3,4,5,6,19,20,8,21,9,10,12,18,11,22,30,25,24,23,28,26,27,29/E:(2,3)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;s13;s14;s15;s16s17;s9;s19;;s10s21;s11;s18;s20s21;;;s22;s23s24d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s25;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;0,2.0104,0;14.5406,-3.9245,0;13.8996,-3.1569,0;14.2018,-4.8654,0;12.9098,-3.332,0;13.212,-5.0405,0;12.5609,-4.2747,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;9.3132,-4.395,0;11.0467,-3.3975,0;3.4634,-1.0063,0;9.6812,-3.0295,0;10.6787,-4.763,0;2.2341,.8615,0;10.1799,-3.8962,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.974,-4.1739,0;14.8622,-3.5417,0;14.333,-2.9076,0;13.7288,-2.687,0;14.2025,-5.3654,0;14.6944,-4.951,0;12.9105,-2.832,0;12.4177,-3.2435,0;12.7801,-5.2924,0;13.3841,-5.5099,0;12.2405,-4.6585,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;11.0474,-2.8975,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL111320_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p7.sdf

Formula	C₂₂H₃₁ClN₃O₃S
MW	453.02
InChIKey	BFKNOKSSNSNADR-ZZXKYVFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.3032
PSA	103.42
MR	123.54
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.29319
PM7_Total_Energy_ev	-5002.76514
PM7_Electronic_Energy_ev	-46953.55429
PM7_Dipole_Debye	14.78978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.254
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	414.55
PM7_COSMO_Volue_cubic_ang	552.67
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	12.254
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-8.0115
PM7_Electronigativity_ev	8.0115
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	7.5644233647613435
OPENEYE_Name	[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)NC3CCCCC3)O
Canonical_SMILES	Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)NS(=O)(=O)NC1CCCCC1)O
InChI	1/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/p+1/fC22H31ClN3O3S/h24H/q+1
InChI_3D	1S/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/p+1/t22-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,7,16,17,3,4,5,6,19,20,8,21,9,10,12,18,11,22,30,25,24,23,28,26,27,29/E:(2,3)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;s13;s14;s15;s16s17;s9;s19;;s10s21;s11;s18;s20s21;;;s22;s23s24d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s25;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;0,2.0104,0;14.5406,-3.9245,0;13.8996,-3.1569,0;14.2018,-4.8654,0;12.9098,-3.332,0;13.212,-5.0405,0;12.5609,-4.2747,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;9.3132,-4.395,0;11.0467,-3.3975,0;3.4634,-1.0063,0;9.6812,-3.0295,0;10.6787,-4.763,0;2.2341,.8615,0;10.1799,-3.8962,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.974,-4.1739,0;14.8622,-3.5417,0;14.333,-2.9076,0;13.7288,-2.687,0;14.2025,-5.3654,0;14.6944,-4.951,0;12.9105,-2.832,0;12.4177,-3.2435,0;12.7801,-5.2924,0;13.3841,-5.5099,0;12.2405,-4.6585,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;11.0474,-2.8975,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL111320_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p7.sdf