CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16042_p0 (12758)

Formula C₂₅H₂₆ClNO₄S

MW 472

InChIKey HIBWHHQXUSKNOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.8095

PSA 64.22

MR 129.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.46537

PM7_Total_Energy_ev -5231.53956

PM7_Electronic_Energy_ev -44682.49663

PM7_Dipole_Debye 6.64331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 467.16

PM7_COSMO_Volue_cubic_ang 542.26

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.7370795359155773

OPENEYE_Name (3~{R})-7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

SMILES c1cc(ccc1COc2ccc(cc2)S(=O)(=O)c3cc4c(cc3OC)CCN(CC4)C)Cl

Canonical_SMILES COc1cc2CCN(CCc2cc1S(=O)(=O)c1ccc(cc1)OCc1ccc(cc1)Cl)C

InChI 1/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3

InChI_3D 1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3

AuxInfo 1/0/N:23,24,1,2,7,8,3,4,5,6,19,20,21,22,9,10,25,13,11,12,18,14,16,15,17,32,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;d10s11;s1d2;s3d4;s9;s5d6;s10d15;s7d8;s11;s12;s19;s20;;;s13;s21s22s23;;;s15s24;s14s25;s16s17d27d28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:7.4508,5.487,0;9.1858,5.4802,0;7.4395,1.4895,0;6.5779,2.9954,0;6.567,.9903,0;5.7054,2.4962,0;7.4547,6.4922,0;9.1897,6.4854,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;8.3163,4.9861,0;7.4405,2.4895,0;3.9567,-.5076,0;5.6955,1.4911,0;3.9596,.4979,0;8.3242,6.9965,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;.4384,.9159,0;-1,.0007,0;4.8164,-2.0112,0;8.3124,3.9861,0;;5.3242,.1265,0;4.331,1.8625,0;4.8206,-1.0112,0;8.3085,2.9861,0;4.8276,.9945,0;8.3281,7.9965,0;7.0172,5.238,0;9.6174,5.2279,0;7.8719,1.2384,0;6.5806,3.4954,0;6.5665,.4903,0;5.2741,2.7492,0;7.0219,6.7426,0;9.6244,6.7324,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;4.3164,-2.0091,0;5.3164,-2.0133,0;4.8143,-2.5112,0;8.8124,3.9841,0;7.8124,3.9881,0;

Duplicates DB16042_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p0.sdf

Formula	C₂₅H₂₆ClNO₄S
MW	472
InChIKey	HIBWHHQXUSKNOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.8095
PSA	64.22
MR	129.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.46537
PM7_Total_Energy_ev	-5231.53956
PM7_Electronic_Energy_ev	-44682.49663
PM7_Dipole_Debye	6.64331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	467.16
PM7_COSMO_Volue_cubic_ang	542.26
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.7370795359155773
OPENEYE_Name	(3~{R})-7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILES	c1cc(ccc1COc2ccc(cc2)S(=O)(=O)c3cc4c(cc3OC)CCN(CC4)C)Cl
Canonical_SMILES	COc1cc2CCN(CCc2cc1S(=O)(=O)c1ccc(cc1)OCc1ccc(cc1)Cl)C
InChI	1/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3
InChI_3D	1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3
AuxInfo	1/0/N:23,24,1,2,7,8,3,4,5,6,19,20,21,22,9,10,25,13,11,12,18,14,16,15,17,32,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;d10s11;s1d2;s3d4;s9;s5d6;s10d15;s7d8;s11;s12;s19;s20;;;s13;s21s22s23;;;s15s24;s14s25;s16s17d27d28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:7.4508,5.487,0;9.1858,5.4802,0;7.4395,1.4895,0;6.5779,2.9954,0;6.567,.9903,0;5.7054,2.4962,0;7.4547,6.4922,0;9.1897,6.4854,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;8.3163,4.9861,0;7.4405,2.4895,0;3.9567,-.5076,0;5.6955,1.4911,0;3.9596,.4979,0;8.3242,6.9965,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;.4384,.9159,0;-1,.0007,0;4.8164,-2.0112,0;8.3124,3.9861,0;;5.3242,.1265,0;4.331,1.8625,0;4.8206,-1.0112,0;8.3085,2.9861,0;4.8276,.9945,0;8.3281,7.9965,0;7.0172,5.238,0;9.6174,5.2279,0;7.8719,1.2384,0;6.5806,3.4954,0;6.5665,.4903,0;5.2741,2.7492,0;7.0219,6.7426,0;9.6244,6.7324,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;4.3164,-2.0091,0;5.3164,-2.0133,0;4.8143,-2.5112,0;8.8124,3.9841,0;7.8124,3.9881,0;
Duplicates	DB16042_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p0.sdf