CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12137 (9879)

Formula C₂₇H₂₆N₄O₅S

MW 518.59

InChIKey JFHROPTYMMSOLG-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 5.783

PSA 140.07

MR 140.675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.16922

PM7_Total_Energy_ev -6064.53587

PM7_Electronic_Energy_ev -59857.68955

PM7_Dipole_Debye 8.79687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.754

PM7_COSMO_Area_square_ang 450.04

PM7_COSMO_Volue_cubic_ang 613.04

PM7_Electron_Affinity_ev 1.754

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 4.0037113912805795

OPENEYE_Name 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methyl-quinoline-3-carboxamide

SMILES c1cc(cc(c1)S(=O)(=O)c2cc3c(c(c2)C)ncc(c3Nc4cccc(c4)OC)C(=O)N)C(=O)N(C)C

Canonical_SMILES COc1cccc(c1)Nc1c(cnc2c1cc(cc2C)S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C(=O)N

InChI 1/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)/f/h30H,28H2

InChI_3D 1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,6,9,8,10,7,11,15,13,17,19,20,21,12,14,16,18,23,22,29,28,30,31,33,32,34,35,36,37/E:(2,3)(34,35)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;;d7;s3d8;s11;s9;s12d15;s4d10;s12d14;d5s10;d6s8;s7d9;s13;s14;s15;;;;d11s16;s23;s17s18;s22s25s26;d22;d23;;;s19s27;s20s21d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s29;s30;/rC:-3.9028,-3.2635,0;-.6612,-3.1096,0;-4.7681,-2.7622,0;.2098,-2.6182,0;-.6683,-4.1148,0;-3.033,-2.7596,0;.8707,-.4993,0;-3.9027,-1.2583,0;0,1.0089,0;1.0667,-4.127,0;3.4848,1.0014,0;1.7371,0,0;-4.7725,-1.7622,0;3.4805,-.0073,0;.8707,1.5185,0;1.7414,1.0089,0;1.0737,-3.1218,0;2.6039,-.5053,0;.1956,-4.6286,0;-3.0285,-1.7544,0;;-6.2906,-.8916,0;4.3437,-.5122,0;.8707,2.5185,0;-7.1522,-2.3941,0;-8.0226,-.8967,0;1.0511,-6.1346,0;2.6125,1.5125,0;4.3381,-1.5121,0;2.5941,-2.2553,0;-7.1551,-1.3941,0;-6.2935,.1084,0;5.2125,-.017,0;-2.0155,-.0119,0;-1.013,-1.7425,0;.1886,-5.6286,0;-1.5143,-.8772,0;-3.9028,-3.7635,0;-1.0921,-2.856,0;-5.2007,-3.0128,0;.2133,-2.1182,0;-1.1038,-4.3605,0;-2.6003,-3.0102,0;.8712,-.9993,0;-3.9049,-.7583,0;-.4338,1.2576,0;1.4987,-4.3787,0;3.9191,1.2491,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;-6.6522,-2.3927,0;-7.6522,-2.3956,0;-7.1507,-2.8941,0;-8.2713,-1.3304,0;-7.7739,-.4629,0;-8.4563,-.6479,0;1.3041,-5.7034,0;.7981,-6.5659,0;1.4823,-6.3877,0;3.9037,-1.7597,0;4.7697,-1.7646,0;3.0258,-2.5077,0;

Duplicates DB12137

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12137.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12137.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12137.sdf

Formula	C₂₇H₂₆N₄O₅S
MW	518.59
InChIKey	JFHROPTYMMSOLG-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	5.783
PSA	140.07
MR	140.675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.16922
PM7_Total_Energy_ev	-6064.53587
PM7_Electronic_Energy_ev	-59857.68955
PM7_Dipole_Debye	8.79687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.754
PM7_COSMO_Area_square_ang	450.04
PM7_COSMO_Volue_cubic_ang	613.04
PM7_Electron_Affinity_ev	1.754
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	4.0037113912805795
OPENEYE_Name	6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methyl-quinoline-3-carboxamide
SMILES	c1cc(cc(c1)S(=O)(=O)c2cc3c(c(c2)C)ncc(c3Nc4cccc(c4)OC)C(=O)N)C(=O)N(C)C
Canonical_SMILES	COc1cccc(c1)Nc1c(cnc2c1cc(cc2C)S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C(=O)N
InChI	1/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)/f/h30H,28H2
InChI_3D	1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,6,9,8,10,7,11,15,13,17,19,20,21,12,14,16,18,23,22,29,28,30,31,33,32,34,35,36,37/E:(2,3)(34,35)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;;d7;s3d8;s11;s9;s12d15;s4d10;s12d14;d5s10;d6s8;s7d9;s13;s14;s15;;;;d11s16;s23;s17s18;s22s25s26;d22;d23;;;s19s27;s20s21d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s29;s30;/rC:-3.9028,-3.2635,0;-.6612,-3.1096,0;-4.7681,-2.7622,0;.2098,-2.6182,0;-.6683,-4.1148,0;-3.033,-2.7596,0;.8707,-.4993,0;-3.9027,-1.2583,0;0,1.0089,0;1.0667,-4.127,0;3.4848,1.0014,0;1.7371,0,0;-4.7725,-1.7622,0;3.4805,-.0073,0;.8707,1.5185,0;1.7414,1.0089,0;1.0737,-3.1218,0;2.6039,-.5053,0;.1956,-4.6286,0;-3.0285,-1.7544,0;;-6.2906,-.8916,0;4.3437,-.5122,0;.8707,2.5185,0;-7.1522,-2.3941,0;-8.0226,-.8967,0;1.0511,-6.1346,0;2.6125,1.5125,0;4.3381,-1.5121,0;2.5941,-2.2553,0;-7.1551,-1.3941,0;-6.2935,.1084,0;5.2125,-.017,0;-2.0155,-.0119,0;-1.013,-1.7425,0;.1886,-5.6286,0;-1.5143,-.8772,0;-3.9028,-3.7635,0;-1.0921,-2.856,0;-5.2007,-3.0128,0;.2133,-2.1182,0;-1.1038,-4.3605,0;-2.6003,-3.0102,0;.8712,-.9993,0;-3.9049,-.7583,0;-.4338,1.2576,0;1.4987,-4.3787,0;3.9191,1.2491,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;-6.6522,-2.3927,0;-7.6522,-2.3956,0;-7.1507,-2.8941,0;-8.2713,-1.3304,0;-7.7739,-.4629,0;-8.4563,-.6479,0;1.3041,-5.7034,0;.7981,-6.5659,0;1.4823,-6.3877,0;3.9037,-1.7597,0;4.7697,-1.7646,0;3.0258,-2.5077,0;
Duplicates	DB12137
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12137.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12137.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12137.sdf