CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01016 (1190)

Formula C₂₃H₂₈ClN₃O₅S

MW 494

InChIKey ZNNLBTZKUZBEKO-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.8952

PSA 121.98

MR 126.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.03349

PM7_Total_Energy_ev -5682.71213

PM7_Electronic_Energy_ev -53794.12731

PM7_Dipole_Debye 8.68793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 430.29

PM7_COSMO_Volue_cubic_ang 574.54

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 3.0702076396807296

OPENEYE_Name 5-chloro-~{N}-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide

SMILES c1cc(ccc1CCNC(=O)c2cc(ccc2OC)Cl)S(=O)(=O)NC(=O)NC3CCCCC3

Canonical_SMILES COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)Cl

InChI 1/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)/f/h25-27H

InChI_3D 1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)

AuxInfo 1/1/N:21,15,16,17,18,19,1,2,6,4,5,3,22,23,7,9,12,20,11,8,10,13,14,33,24,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;;;s15;s15;s16;s17;s18s19;;s9;s22;s13s23;s14s20;s14;d13;d14;;;s10s21;s11s26d29d30;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;4.1166,-2.6275,0;-.8675,1.5027,0;.8675,1.5027,0;4.118,-1.6223,0;2.383,-1.6198,0;2.3816,-2.625,0;;3.2483,-3.1238,0;0,2.0104,0;3.2513,-1.1134,0;.866,-3.5,0;-.866,4.5104,0;-3.0655,8.2759,0;-2.0805,8.1032,0;-3.712,7.513,0;-1.7385,7.1579,0;-3.37,6.5677,0;-2.3816,6.3854,0;4.1122,-4.625,0;0,-1,0;0,-2,0;0,-3,0;-.866,5.5104,0;0,4.0104,0;.866,-4.5,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;3.2469,-4.1238,0;0,3.0104,0;3.2527,-.1134,0;-1.3001,.2469,0;1.3001,.2469,0;4.5489,-2.8788,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5521,-1.3742,0;1.9496,-1.3705,0;-3.4977,8.5272,0;-2.894,8.7456,0;-2.0804,8.6032,0;-1.588,8.1895,0;-4.1457,7.2642,0;-4.0319,7.8973,0;-1.3055,7.4079,0;-1.4164,6.7755,0;-3.373,6.0677,0;-3.8628,6.4828,0;-2.5544,5.9162,0;4.3628,-4.1924,0;3.8616,-5.0577,0;4.5448,-4.8756,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates DB01016

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01016.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01016.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01016.sdf

Formula	C₂₃H₂₈ClN₃O₅S
MW	494
InChIKey	ZNNLBTZKUZBEKO-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.8952
PSA	121.98
MR	126.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.03349
PM7_Total_Energy_ev	-5682.71213
PM7_Electronic_Energy_ev	-53794.12731
PM7_Dipole_Debye	8.68793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	430.29
PM7_COSMO_Volue_cubic_ang	574.54
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	3.0702076396807296
OPENEYE_Name	5-chloro-~{N}-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide
SMILES	c1cc(ccc1CCNC(=O)c2cc(ccc2OC)Cl)S(=O)(=O)NC(=O)NC3CCCCC3
Canonical_SMILES	COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)Cl
InChI	1/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)/f/h25-27H
InChI_3D	1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
AuxInfo	1/1/N:21,15,16,17,18,19,1,2,6,4,5,3,22,23,7,9,12,20,11,8,10,13,14,33,24,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;;;s15;s15;s16;s17;s18s19;;s9;s22;s13s23;s14s20;s14;d13;d14;;;s10s21;s11s26d29d30;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;4.1166,-2.6275,0;-.8675,1.5027,0;.8675,1.5027,0;4.118,-1.6223,0;2.383,-1.6198,0;2.3816,-2.625,0;;3.2483,-3.1238,0;0,2.0104,0;3.2513,-1.1134,0;.866,-3.5,0;-.866,4.5104,0;-3.0655,8.2759,0;-2.0805,8.1032,0;-3.712,7.513,0;-1.7385,7.1579,0;-3.37,6.5677,0;-2.3816,6.3854,0;4.1122,-4.625,0;0,-1,0;0,-2,0;0,-3,0;-.866,5.5104,0;0,4.0104,0;.866,-4.5,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;3.2469,-4.1238,0;0,3.0104,0;3.2527,-.1134,0;-1.3001,.2469,0;1.3001,.2469,0;4.5489,-2.8788,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5521,-1.3742,0;1.9496,-1.3705,0;-3.4977,8.5272,0;-2.894,8.7456,0;-2.0804,8.6032,0;-1.588,8.1895,0;-4.1457,7.2642,0;-4.0319,7.8973,0;-1.3055,7.4079,0;-1.4164,6.7755,0;-3.373,6.0677,0;-3.8628,6.4828,0;-2.5544,5.9162,0;4.3628,-4.1924,0;3.8616,-5.0577,0;4.5448,-4.8756,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	DB01016
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01016.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01016.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01016.sdf