CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08133 (7688)

Formula C₁₄H₁₂N₄O₃S

MW 316.33

InChIKey MNHPHKFLWAPNOV-KQEHPHAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 3.3167

PSA 126.32

MR 81.3023

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.21104

PM7_Total_Energy_ev -3687.73036

PM7_Electronic_Energy_ev -24236.09636

PM7_Dipole_Debye 7.80734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 311.98

PM7_COSMO_Volue_cubic_ang 334.83

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 3.4183623658597453

OPENEYE_Name ~{N}-(4-sulfamoylphenyl)-1~{H}-indazole-3-carboxamide

SMILES c1ccc2c(c1)c(n[nH]2)C(=O)Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)/f/h16-17H,15H2

InChI_3D 1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,17,18,16,15,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;d13;s10s15;;s11s14;d14;;;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.2686,-2.6278,0;3.6185,-3.1639,0;5.5792,-3.5838,0;3.9291,-4.1199,0;1.736,-.0013,0;1.736,1.0058,0;4.2899,-2.4227,0;4.911,-4.3347,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;5.529,-6.2369,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2689,-5.5948,0;6.1711,-4.9768,0;5.22,-5.2858,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.6027,-2.2558,0;3.1296,-3.0592,0;6.0686,-3.6864,0;3.5934,-4.4905,0;2.8483,1.7923,0;5.1944,-6.6084,0;6.018,-6.3409,0;4.3155,-1.1001,0;

Duplicates DB08133

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08133.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08133.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08133.sdf

Formula	C₁₄H₁₂N₄O₃S
MW	316.33
InChIKey	MNHPHKFLWAPNOV-KQEHPHAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	3.3167
PSA	126.32
MR	81.3023
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.21104
PM7_Total_Energy_ev	-3687.73036
PM7_Electronic_Energy_ev	-24236.09636
PM7_Dipole_Debye	7.80734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	311.98
PM7_COSMO_Volue_cubic_ang	334.83
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	3.4183623658597453
OPENEYE_Name	~{N}-(4-sulfamoylphenyl)-1~{H}-indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(n[nH]2)C(=O)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)/f/h16-17H,15H2
InChI_3D	1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,17,18,16,15,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;d13;s10s15;;s11s14;d14;;;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.2686,-2.6278,0;3.6185,-3.1639,0;5.5792,-3.5838,0;3.9291,-4.1199,0;1.736,-.0013,0;1.736,1.0058,0;4.2899,-2.4227,0;4.911,-4.3347,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;5.529,-6.2369,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2689,-5.5948,0;6.1711,-4.9768,0;5.22,-5.2858,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.6027,-2.2558,0;3.1296,-3.0592,0;6.0686,-3.6864,0;3.5934,-4.4905,0;2.8483,1.7923,0;5.1944,-6.6084,0;6.018,-6.3409,0;4.3155,-1.1001,0;
Duplicates	DB08133
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08133.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08133.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08133.sdf