CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06729 (6058)

Formula C₁₅H₁₄N₄O₂S

MW 314.36

InChIKey QWCJHSGMANYXCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.9903

PSA 98.39

MR 85.0821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.16814

PM7_Total_Energy_ev -3541.53055

PM7_Electronic_Energy_ev -25860.78965

PM7_Dipole_Debye 7.22679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 301.61

PM7_COSMO_Volue_cubic_ang 356.52

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.6807452720056038

OPENEYE_Name 4-amino-~{N}-(2-phenylpyrazol-3-yl)benzenesulfonamide

SMILES c1ccc(cc1)n2c(ccn2)NS(=O)(=O)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1

InChI 1/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

InChI_3D 1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,18,16,19,17,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s12s15s16;s13;s15;;;s14s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.9477,-4.371,0;-.6365,-3.6634,0;1.3576,-3.4532,0;-.2265,-2.7456,0;;-.3065,.9518,0;2.2648,1.2595,0;-.0473,-4.4714,0;.7726,-2.6358,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;2.0935,-2.1306,0;.2674,-1.3149,0;1.1805,-1.7228,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.2944,-.4041,0;-.7821,1.1061,0;-.9525,-5.4362,0;-.1617,-5.7894,0;2.0856,-.7581,0;

Duplicates DB06729

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06729.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06729.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06729.sdf

Formula	C₁₅H₁₄N₄O₂S
MW	314.36
InChIKey	QWCJHSGMANYXCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.9903
PSA	98.39
MR	85.0821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.16814
PM7_Total_Energy_ev	-3541.53055
PM7_Electronic_Energy_ev	-25860.78965
PM7_Dipole_Debye	7.22679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	301.61
PM7_COSMO_Volue_cubic_ang	356.52
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.6807452720056038
OPENEYE_Name	4-amino-~{N}-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILES	c1ccc(cc1)n2c(ccn2)NS(=O)(=O)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1
InChI	1/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
InChI_3D	1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,18,16,19,17,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s12s15s16;s13;s15;;;s14s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.9477,-4.371,0;-.6365,-3.6634,0;1.3576,-3.4532,0;-.2265,-2.7456,0;;-.3065,.9518,0;2.2648,1.2595,0;-.0473,-4.4714,0;.7726,-2.6358,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;2.0935,-2.1306,0;.2674,-1.3149,0;1.1805,-1.7228,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.2944,-.4041,0;-.7821,1.1061,0;-.9525,-5.4362,0;-.1617,-5.7894,0;2.0856,-.7581,0;
Duplicates	DB06729
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06729.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06729.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06729.sdf