CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16042_p7 (12759)

Formula C₂₅H₂₇ClNO₄S

MW 473.01

InChIKey HIBWHHQXUSKNOV-XDQVUJSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 6.0237

PSA 65.42

MR 130.874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.22871

PM7_Total_Energy_ev -5238.63614

PM7_Electronic_Energy_ev -45111.94281

PM7_Dipole_Debye 32.98544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.051

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 468.64

PM7_COSMO_Volue_cubic_ang 546.69

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 11.051

PM7_Energy_Gap_ev 7.072

PM7_Global_Hardness_ev 3.536

PM7_Global_Softness_ev 0.2828054298642534

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.884

PM7_Electrophilicity_ev 7.985750141402715

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

SMILES c1cc(ccc1COc2ccc(cc2)S(=O)(=O)c3cc4c(cc3OC)CC[NH+](CC4)C)Cl

Canonical_SMILES COc1cc2CC[N@H+](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/p+1/fC25H27ClNO4S/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-1.3701,-1.0887,0;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;-1.0591,-1.4802,0;-1.7616,-1.3998,0;-1.6812,-.6972,0;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;-.391,.3116,0;

Duplicates DB16042_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p7.sdf

Formula	C₂₅H₂₇ClNO₄S
MW	473.01
InChIKey	HIBWHHQXUSKNOV-XDQVUJSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	6.0237
PSA	65.42
MR	130.874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.22871
PM7_Total_Energy_ev	-5238.63614
PM7_Electronic_Energy_ev	-45111.94281
PM7_Dipole_Debye	32.98544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.051
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	468.64
PM7_COSMO_Volue_cubic_ang	546.69
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	11.051
PM7_Energy_Gap_ev	7.072
PM7_Global_Hardness_ev	3.536
PM7_Global_Softness_ev	0.2828054298642534
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.884
PM7_Electrophilicity_ev	7.985750141402715
OPENEYE_Name	(3~{R})-7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-8-methoxy-3-methyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium
SMILES	c1cc(ccc1COc2ccc(cc2)S(=O)(=O)c3cc4c(cc3OC)CC[NH+](CC4)C)Cl
Canonical_SMILES	COc1cc2CC[N@H+](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/p+1/fC25H27ClNO4S/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-1.3701,-1.0887,0;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;-1.0591,-1.4802,0;-1.7616,-1.3998,0;-1.6812,-.6972,0;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;-.391,.3116,0;
Duplicates	DB16042_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16042_p7.sdf