CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04601 (4910)

Formula C₁₆H₁₄N₆O₃S

MW 370.39

InChIKey WEXGHQDVDVWOIU-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.98308

PSA 135.51

MR 92.7634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.41563

PM7_Total_Energy_ev -4329.94549

PM7_Electronic_Energy_ev -31951.24703

PM7_Dipole_Debye 7.55083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 363.51

PM7_COSMO_Volue_cubic_ang 408.07

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.297256564683209

OPENEYE_Name [4-[[4-cyano-~{N}-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

SMILES C(#N)c1ccc(cc1)N(Cc2ccc(cc2)OS(=O)(=O)N)n3cnnc3

Canonical_SMILES N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N

InChI 1/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)/f/h18H2

InChI_3D 1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,16,10,11,12,13,14,15,17,21,18,19,20,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)(23,24)/F:m/E:m/CRV:26.6/rA:40cCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;;s1s2d3;s4d5;s6d7;s8d9;s13;t1;d10;d11s18;s10s11;;s14s16s20;;;s15;s21d23d24s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s21;s21;/rC:.036,-4.4741,0;-1.3642,-3.457,0;.2217,-2.7534,0;-4.1656,-1.4066,0;-3.982,.3187,0;-1.7719,-2.5382,0;-.186,-1.8346,0;-5.1652,-1.3002,0;-4.9816,.4251,0;;-1.308,.9518,0;-.3695,-3.56,0;-3.5791,-.5966,0;-1.1848,-1.7223,0;-5.5782,-.3838,0;-2.5847,-.7024,0;.4416,-5.3881,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-8.4961,-1.8151,0;-1.5903,-.8082,0;-8.7155,-.418,0;-7.099,-1.5957,0;-7.3184,-.1986,0;-7.9072,-1.0069,0;-1.6581,-3.8616,0;.7188,-2.8071,0;-3.9622,-1.8633,0;-3.687,.7224,0;-2.2692,-2.4868,0;.1097,-1.4313,0;-5.4584,-1.7052,0;-5.183,.8827,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-8.2933,-2.2721,0;-8.9933,-1.7622,0;

Duplicates DB04601

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04601.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04601.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04601.sdf

Formula	C₁₆H₁₄N₆O₃S
MW	370.39
InChIKey	WEXGHQDVDVWOIU-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.98308
PSA	135.51
MR	92.7634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.41563
PM7_Total_Energy_ev	-4329.94549
PM7_Electronic_Energy_ev	-31951.24703
PM7_Dipole_Debye	7.55083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	363.51
PM7_COSMO_Volue_cubic_ang	408.07
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.297256564683209
OPENEYE_Name	[4-[[4-cyano-~{N}-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
SMILES	C(#N)c1ccc(cc1)N(Cc2ccc(cc2)OS(=O)(=O)N)n3cnnc3
Canonical_SMILES	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N
InChI	1/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)/f/h18H2
InChI_3D	1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,16,10,11,12,13,14,15,17,21,18,19,20,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)(23,24)/F:m/E:m/CRV:26.6/rA:40cCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;;s1s2d3;s4d5;s6d7;s8d9;s13;t1;d10;d11s18;s10s11;;s14s16s20;;;s15;s21d23d24s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s21;s21;/rC:.036,-4.4741,0;-1.3642,-3.457,0;.2217,-2.7534,0;-4.1656,-1.4066,0;-3.982,.3187,0;-1.7719,-2.5382,0;-.186,-1.8346,0;-5.1652,-1.3002,0;-4.9816,.4251,0;;-1.308,.9518,0;-.3695,-3.56,0;-3.5791,-.5966,0;-1.1848,-1.7223,0;-5.5782,-.3838,0;-2.5847,-.7024,0;.4416,-5.3881,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-8.4961,-1.8151,0;-1.5903,-.8082,0;-8.7155,-.418,0;-7.099,-1.5957,0;-7.3184,-.1986,0;-7.9072,-1.0069,0;-1.6581,-3.8616,0;.7188,-2.8071,0;-3.9622,-1.8633,0;-3.687,.7224,0;-2.2692,-2.4868,0;.1097,-1.4313,0;-5.4584,-1.7052,0;-5.183,.8827,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-8.2933,-2.2721,0;-8.9933,-1.7622,0;
Duplicates	DB04601
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04601.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04601.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04601.sdf