CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12254 (10006)

Formula C₁₈H₁₇N₃O₄S

MW 371.41

InChIKey URCVCIZFVQDVPM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 4.567

PSA 108.93

MR 99.4094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.70898

PM7_Total_Energy_ev -4355.50285

PM7_Electronic_Energy_ev -35168.81351

PM7_Dipole_Debye 4.55612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 328.04

PM7_COSMO_Volue_cubic_ang 423.95

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 2.6989240256377056

OPENEYE_Name ~{N}-[2-(4-hydroxyanilino)-3-pyridyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(c(nc1)Nc2ccc(cc2)O)NS(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O

InChI 1/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)/f/h20H

InChI_3D 1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,17,19,20,21,24,22,23,25,26/E:(4,5)(6,7)(8,9)(10,11)(23,24)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;s3d4;s2;s5d6;s7d8;s9d10;d13;;d11s17;s12s17;s13;;;s14;s15s18;s16s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s20;s21;s24;/rC:-.8675,.4975,0;;.8719,3.5002,0;2.6069,3.4951,0;.8749,4.5054,0;2.6099,4.5003,0;3.2442,-3.8939,0;1.5092,-3.8913,0;3.2456,-2.8887,0;1.5106,-2.8861,0;-.8675,1.5027,0;1.7379,3.0001,0;.8675,.4975,0;1.7439,5.0105,0;2.376,-4.3901,0;2.3789,-2.3797,0;.8675,1.5027,0;3.2398,-5.8913,0;0,2.0104,0;1.735,2.0001,0;2.3818,-.3797,0;3.3803,-1.3811,0;1.3803,-1.3782,0;1.7468,6.0105,0;2.3745,-5.3901,0;2.3803,-1.3797,0;-1.3001,.2469,0;0,-.5,0;.4385,3.2508,0;3.0388,3.2432,0;.4419,4.7554,0;3.0444,4.7477,0;3.6765,-4.1451,0;1.0762,-4.1413,0;3.6797,-2.6406,0;1.0773,-2.6368,0;-1.3012,1.7514,0;3.4904,-5.4587,0;2.9892,-6.324,0;3.6725,-6.142,0;2.1673,1.7489,0;2.8151,-.1303,0;1.3146,6.2618,0;

Duplicates DB12254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12254.sdf

Formula	C₁₈H₁₇N₃O₄S
MW	371.41
InChIKey	URCVCIZFVQDVPM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	4.567
PSA	108.93
MR	99.4094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.70898
PM7_Total_Energy_ev	-4355.50285
PM7_Electronic_Energy_ev	-35168.81351
PM7_Dipole_Debye	4.55612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	328.04
PM7_COSMO_Volue_cubic_ang	423.95
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	2.6989240256377056
OPENEYE_Name	~{N}-[2-(4-hydroxyanilino)-3-pyridyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(c(nc1)Nc2ccc(cc2)O)NS(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O
InChI	1/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)/f/h20H
InChI_3D	1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,17,19,20,21,24,22,23,25,26/E:(4,5)(6,7)(8,9)(10,11)(23,24)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;s3d4;s2;s5d6;s7d8;s9d10;d13;;d11s17;s12s17;s13;;;s14;s15s18;s16s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s20;s21;s24;/rC:-.8675,.4975,0;;.8719,3.5002,0;2.6069,3.4951,0;.8749,4.5054,0;2.6099,4.5003,0;3.2442,-3.8939,0;1.5092,-3.8913,0;3.2456,-2.8887,0;1.5106,-2.8861,0;-.8675,1.5027,0;1.7379,3.0001,0;.8675,.4975,0;1.7439,5.0105,0;2.376,-4.3901,0;2.3789,-2.3797,0;.8675,1.5027,0;3.2398,-5.8913,0;0,2.0104,0;1.735,2.0001,0;2.3818,-.3797,0;3.3803,-1.3811,0;1.3803,-1.3782,0;1.7468,6.0105,0;2.3745,-5.3901,0;2.3803,-1.3797,0;-1.3001,.2469,0;0,-.5,0;.4385,3.2508,0;3.0388,3.2432,0;.4419,4.7554,0;3.0444,4.7477,0;3.6765,-4.1451,0;1.0762,-4.1413,0;3.6797,-2.6406,0;1.0773,-2.6368,0;-1.3012,1.7514,0;3.4904,-5.4587,0;2.9892,-6.324,0;3.6725,-6.142,0;2.1673,1.7489,0;2.8151,-.1303,0;1.3146,6.2618,0;
Duplicates	DB12254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12254.sdf