CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111320_p0 (12314)

Formula C₂₂H₃₀ClN₃O₃S

MW 452.01

InChIKey BFKNOKSSNSNADR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.7203

PSA 98.84

MR 122.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.26242

PM7_Total_Energy_ev -4995.47037

PM7_Electronic_Energy_ev -47454.13156

PM7_Dipole_Debye 8.72553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 397.42

PM7_COSMO_Volue_cubic_ang 560.44

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 2.2017456081832334

OPENEYE_Name (1~{R})-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol

SMILES c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)NC3CCCCC3)O

Canonical_SMILES Clc1cccc(c1)[C@H](CNCCc1ccc(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

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/t22-/m0/s1

AuxInfo 1/0/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)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;0,2.0104,0;6.4747,-12.0586,0;6.819,-11.1197,0;5.4905,-12.2356,0;6.1725,-10.35,0;4.8439,-11.4659,0;5.1817,-10.5192,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;3.4536,-7.7667,0;5.1842,-8.7692,0;3.4634,-1.0063,0;4.8201,-7.4026,0;3.8176,-9.1332,0;2.2341,.8615,0;4.3189,-8.2679,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4755,-12.5586,0;6.9671,-12.1456,0;7.2516,-11.3703,0;7.1405,-10.7368,0;5.0578,-12.4862,0;5.6626,-12.705,0;6.6058,-10.1006,0;6.003,-9.8795,0;4.4098,-11.2178,0;4.5235,-11.8497,0;4.689,-10.4336,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;5.6176,-8.5198,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL111320_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p0.sdf

Formula	C₂₂H₃₀ClN₃O₃S
MW	452.01
InChIKey	BFKNOKSSNSNADR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.7203
PSA	98.84
MR	122.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.26242
PM7_Total_Energy_ev	-4995.47037
PM7_Electronic_Energy_ev	-47454.13156
PM7_Dipole_Debye	8.72553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	397.42
PM7_COSMO_Volue_cubic_ang	560.44
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	2.2017456081832334
OPENEYE_Name	(1~{R})-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol
SMILES	c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)NC3CCCCC3)O
Canonical_SMILES	Clc1cccc(c1)[C@H](CNCCc1ccc(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
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/t22-/m0/s1
AuxInfo	1/0/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)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;0,2.0104,0;6.4747,-12.0586,0;6.819,-11.1197,0;5.4905,-12.2356,0;6.1725,-10.35,0;4.8439,-11.4659,0;5.1817,-10.5192,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;3.4536,-7.7667,0;5.1842,-8.7692,0;3.4634,-1.0063,0;4.8201,-7.4026,0;3.8176,-9.1332,0;2.2341,.8615,0;4.3189,-8.2679,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4755,-12.5586,0;6.9671,-12.1456,0;7.2516,-11.3703,0;7.1405,-10.7368,0;5.0578,-12.4862,0;5.6626,-12.705,0;6.6058,-10.1006,0;6.003,-9.8795,0;4.4098,-11.2178,0;4.5235,-11.8497,0;4.689,-10.4336,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;5.6176,-8.5198,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL111320_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111320_p0.sdf