CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03207 (3481)

Formula C₂₂H₁₉NO₄S

MW 393.46

InChIKey BNVMUDXGABBWGP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 4.5725

PSA 83.06

MR 110.508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.66779

PM7_Total_Energy_ev -4502.35886

PM7_Electronic_Energy_ev -37350.26332

PM7_Dipole_Debye 7.25834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 366.54

PM7_COSMO_Volue_cubic_ang 452.2

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 3.0788164223545578

OPENEYE_Name (2~{S},3~{R})-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4CC3C(=O)O

Canonical_SMILES OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)c1ccccc1

InChI 1/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13,20,21,14,15,16,17,18,22,19,23,24,27,25,26,28/E:(2,3)(6,7)(10,11)(12,13)(24,25)(26,27)/F:1,2,3,4,5,6,7,10,11,8,9,12,13,20,21,14,15,16,17,18,22,19,23,27,24,25,26,28/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:28.6/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9s14;d10;d11s16;s12d13;;s16;s17;s19s20;s21s22;d19;;;s19;s18s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s27;/rC:9.5836,4.4793,0;9.5812,3.4793,0;8.7217,4.9865,0;;0,1.0089,0;8.708,2.9813,0;7.8485,4.4885,0;6.9661,1.988,0;6.1066,3.4952,0;.8707,-.4993,0;.8707,1.5185,0;6.0929,1.4901,0;5.2335,2.9972,0;7.8372,3.4834,0;6.9686,2.988,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;5.0528,-1.835,0;4.8489,.6281,0;3.8581,2.3655,0;3.4216,-2.4175,0;4.3535,1.4968,0;10.018,4.727,0;10.0132,3.2276,0;8.7251,5.4864,0;-.4326,-.2506,0;-.4338,1.2576,0;8.7068,2.4813,0;7.4176,4.7421,0;7.3982,1.7363,0;6.11,3.9952,0;.8712,-.9993,0;.8707,2.0185,0;6.0917,.9901,0;4.8025,3.2508,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.5898,-2.8884,0;

Duplicates DB03207

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03207.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03207.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03207.sdf

Formula	C₂₂H₁₉NO₄S
MW	393.46
InChIKey	BNVMUDXGABBWGP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	4.5725
PSA	83.06
MR	110.508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.66779
PM7_Total_Energy_ev	-4502.35886
PM7_Electronic_Energy_ev	-37350.26332
PM7_Dipole_Debye	7.25834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	366.54
PM7_COSMO_Volue_cubic_ang	452.2
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	3.0788164223545578
OPENEYE_Name	(2~{S},3~{R})-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4CC3C(=O)O
Canonical_SMILES	OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)c1ccccc1
InChI	1/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13,20,21,14,15,16,17,18,22,19,23,24,27,25,26,28/E:(2,3)(6,7)(10,11)(12,13)(24,25)(26,27)/F:1,2,3,4,5,6,7,10,11,8,9,12,13,20,21,14,15,16,17,18,22,19,23,27,24,25,26,28/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:28.6/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9s14;d10;d11s16;s12d13;;s16;s17;s19s20;s21s22;d19;;;s19;s18s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s27;/rC:9.5836,4.4793,0;9.5812,3.4793,0;8.7217,4.9865,0;;0,1.0089,0;8.708,2.9813,0;7.8485,4.4885,0;6.9661,1.988,0;6.1066,3.4952,0;.8707,-.4993,0;.8707,1.5185,0;6.0929,1.4901,0;5.2335,2.9972,0;7.8372,3.4834,0;6.9686,2.988,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;5.0528,-1.835,0;4.8489,.6281,0;3.8581,2.3655,0;3.4216,-2.4175,0;4.3535,1.4968,0;10.018,4.727,0;10.0132,3.2276,0;8.7251,5.4864,0;-.4326,-.2506,0;-.4338,1.2576,0;8.7068,2.4813,0;7.4176,4.7421,0;7.3982,1.7363,0;6.11,3.9952,0;.8712,-.9993,0;.8707,2.0185,0;6.0917,.9901,0;4.8025,3.2508,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.5898,-2.8884,0;
Duplicates	DB03207
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03207.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03207.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03207.sdf