CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07691 (7169)

Formula C₂₃H₂₀N₂O₅S

MW 436.48

InChIKey GYILVHHTCYNIOS-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.4758

PSA 112.16

MR 119.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.42156

PM7_Total_Energy_ev -5120.5603

PM7_Electronic_Energy_ev -43827.09198

PM7_Dipole_Debye 5.81594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 401.62

PM7_COSMO_Volue_cubic_ang 487.56

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.3645327624039987

OPENEYE_Name 2-[[3-[[(2~{S})-3,4-dihydro-1~{H}-isoquinolin-2-yl]sulfonyl]benzoyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)S(=O)(=O)N3Cc4ccccc4CC3

Canonical_SMILES O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C(=O)O

InChI 1/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)/f/h24,27H

InChI_3D 1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)

AuxInfo 1/1/N:2,3,1,4,5,8,9,7,11,6,10,21,23,12,22,15,13,16,18,14,17,19,20,25,24,26,27,30,28,29,31/E:(27,28)(29,30)/F:2,3,1,4,5,8,9,7,11,6,10,21,23,12,22,15,13,16,18,14,17,19,20,25,24,26,30,27,28,29,31/E:(29,30)/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s4;s5;;s7d12;d6;d8;d9s15;d10s14;d11s12;s13;s14;s15;s16;s21;s22s23;s17s19;d19;d20;;;s20;s18s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s30;/rC:5.2712,8.0114,0;;0,1.0089,0;6.1354,7.508,0;6.9661,1.988,0;4.4004,7.5197,0;6.9686,2.988,0;.8707,-.4993,0;.8707,1.5185,0;6.1285,6.5028,0;6.0929,1.4901,0;5.2335,2.9972,0;6.1066,3.4952,0;4.3936,6.5146,0;1.7371,0,0;1.7414,1.0089,0;5.2576,6.001,0;5.2222,1.9921,0;6.1134,4.4952,0;3.5227,6.023,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2508,5.001,0;6.9828,4.9893,0;2.6616,6.5314,0;4.8489,.6281,0;3.8581,2.3655,0;3.513,5.0231,0;4.3535,1.4968,0;5.2746,8.5113,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5697,7.7557,0;7.3982,1.7363,0;3.9695,7.7733,0;7.4029,3.2357,0;.8712,-.9993,0;.8707,2.0185,0;6.5606,6.2511,0;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;3.6487,-.4782,0;4.8161,4.754,0;3.0776,4.7773,0;

Duplicates DB07691

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07691.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07691.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07691.sdf

Formula	C₂₃H₂₀N₂O₅S
MW	436.48
InChIKey	GYILVHHTCYNIOS-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.4758
PSA	112.16
MR	119.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.42156
PM7_Total_Energy_ev	-5120.5603
PM7_Electronic_Energy_ev	-43827.09198
PM7_Dipole_Debye	5.81594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	401.62
PM7_COSMO_Volue_cubic_ang	487.56
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.3645327624039987
OPENEYE_Name	2-[[3-[[(2~{S})-3,4-dihydro-1~{H}-isoquinolin-2-yl]sulfonyl]benzoyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)S(=O)(=O)N3Cc4ccccc4CC3
Canonical_SMILES	O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C(=O)O
InChI	1/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)/f/h24,27H
InChI_3D	1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
AuxInfo	1/1/N:2,3,1,4,5,8,9,7,11,6,10,21,23,12,22,15,13,16,18,14,17,19,20,25,24,26,27,30,28,29,31/E:(27,28)(29,30)/F:2,3,1,4,5,8,9,7,11,6,10,21,23,12,22,15,13,16,18,14,17,19,20,25,24,26,30,27,28,29,31/E:(29,30)/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s4;s5;;s7d12;d6;d8;d9s15;d10s14;d11s12;s13;s14;s15;s16;s21;s22s23;s17s19;d19;d20;;;s20;s18s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s30;/rC:5.2712,8.0114,0;;0,1.0089,0;6.1354,7.508,0;6.9661,1.988,0;4.4004,7.5197,0;6.9686,2.988,0;.8707,-.4993,0;.8707,1.5185,0;6.1285,6.5028,0;6.0929,1.4901,0;5.2335,2.9972,0;6.1066,3.4952,0;4.3936,6.5146,0;1.7371,0,0;1.7414,1.0089,0;5.2576,6.001,0;5.2222,1.9921,0;6.1134,4.4952,0;3.5227,6.023,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2508,5.001,0;6.9828,4.9893,0;2.6616,6.5314,0;4.8489,.6281,0;3.8581,2.3655,0;3.513,5.0231,0;4.3535,1.4968,0;5.2746,8.5113,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5697,7.7557,0;7.3982,1.7363,0;3.9695,7.7733,0;7.4029,3.2357,0;.8712,-.9993,0;.8707,2.0185,0;6.5606,6.2511,0;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;3.6487,-.4782,0;4.8161,4.754,0;3.0776,4.7773,0;
Duplicates	DB07691
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07691.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07691.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07691.sdf