CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07670 (7152)

Formula C₁₇H₁₇N₃O₂S

MW 327.4

InChIKey KRHPBWNETCEFGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.0866

PSA 63.58

MR 90.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.04006

PM7_Total_Energy_ev -3641.40468

PM7_Electronic_Energy_ev -28028.93549

PM7_Dipole_Debye 5.38104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 322.08

PM7_COSMO_Volue_cubic_ang 382.43

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.6016732033818695

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

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

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C

InChI 1/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

InChI_3D 1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,18,20,19,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(21,22)/CRV:23.6/rA:40cCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s10;s4d5;d6s7;s8d9;d10;s12;;d11;s13s15s18;s15s17;;;s14s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;-.6365,-3.6634,0;.9477,-4.371,0;3.7284,.821,0;3.1946,2.4719,0;-.2265,-2.7456,0;1.3576,-3.4532,0;;-.3065,.9518,0;-.0473,-4.4714,0;2.9784,1.4902,0;.7726,-2.6358,0;1.0015,0,0;-.4551,-5.3845,0;2.583,-.7064,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.2674,-1.3149,0;2.0935,-2.1306,0;1.1805,-1.7228,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;-1.1337,-3.7158,0;1.2405,-4.7763,0;3.6252,.3318,0;2.8244,2.8081,0;-.5211,-2.3416,0;1.8551,-3.403,0;-.2944,-.4041,0;-.7821,1.1061,0;-.9117,-5.1806,0;.0014,-5.5884,0;-.659,-5.841,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;

Duplicates DB07670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07670.sdf

Formula	C₁₇H₁₇N₃O₂S
MW	327.4
InChIKey	KRHPBWNETCEFGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.0866
PSA	63.58
MR	90.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.04006
PM7_Total_Energy_ev	-3641.40468
PM7_Electronic_Energy_ev	-28028.93549
PM7_Dipole_Debye	5.38104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	322.08
PM7_COSMO_Volue_cubic_ang	382.43
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.6016732033818695
OPENEYE_Name	~{N},4-dimethyl-~{N}-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILES	c1ccc(cc1)n2c(ccn2)N(C)S(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C
InChI	1/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
InChI_3D	1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,18,20,19,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(21,22)/CRV:23.6/rA:40cCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s10;s4d5;d6s7;s8d9;d10;s12;;d11;s13s15s18;s15s17;;;s14s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;-.6365,-3.6634,0;.9477,-4.371,0;3.7284,.821,0;3.1946,2.4719,0;-.2265,-2.7456,0;1.3576,-3.4532,0;;-.3065,.9518,0;-.0473,-4.4714,0;2.9784,1.4902,0;.7726,-2.6358,0;1.0015,0,0;-.4551,-5.3845,0;2.583,-.7064,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.2674,-1.3149,0;2.0935,-2.1306,0;1.1805,-1.7228,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;-1.1337,-3.7158,0;1.2405,-4.7763,0;3.6252,.3318,0;2.8244,2.8081,0;-.5211,-2.3416,0;1.8551,-3.403,0;-.2944,-.4041,0;-.7821,1.1061,0;-.9117,-5.1806,0;.0014,-5.5884,0;-.659,-5.841,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;
Duplicates	DB07670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07670.sdf