CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04430_t0 (4741)

Formula C₁₆H₁₃N₇

MW 303.33

InChIKey FLPLCJJGNZGOAW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.06588

PSA 102.31

MR 87.1951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.33881

PM7_Total_Energy_ev -3440.64763

PM7_Electronic_Energy_ev -23376.92322

PM7_Dipole_Debye 9.23859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 336.11

PM7_COSMO_Volue_cubic_ang 355.22

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 3.1396704895104897

OPENEYE_Name (~{Z})-3-(4-anilinoanilino)-2-(2~{H}-tetrazol-5-yl)prop-2-enenitrile

SMILES C(#N)C(=CNc1ccc(cc1)Nc2ccccc2)c3nn[nH]n3

Canonical_SMILES N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1

InChI 1/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/f/h22H

InChI_3D 1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

AuxInfo 1/1/N:2,3,4,5,6,9,10,7,8,1,15,16,13,11,12,14,17,23,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)(22,23)/F:2,3,4,5,6,9,10,7,8,1,15,16,13,11,12,14,17,23,22,19,18,21,20/E:(2,3)(4,5)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;;;s1s14w15;t1;s14;d14;d18;s19s20;s11s12;s13s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s22;s23;/rC:-1.1595,1.2867,0;-8.0417,-2.8632,0;-7.3008,-2.1916,0;-7.8362,-3.8419,0;-6.3446,-2.5018,0;-6.8801,-4.1521,0;-3.9332,-2.3768,0;-2.7717,-3.6656,0;-3.1865,-1.7038,0;-2.025,-2.9927,0;-6.1294,-3.4836,0;-3.722,-3.3542,0;-2.2286,-2.0084,0;;-1.694,-.3609,0;-.9512,.3086,0;-1.3679,2.2647,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-4.4648,-4.0237,0;-1.4857,-1.3389,0;-8.5173,-2.7089,0;-7.4057,-1.7027,0;-8.2081,-4.1761,0;-5.9742,-2.166,0;-6.7773,-4.6415,0;-4.409,-2.2231,0;-2.6682,-4.1548,0;-3.2921,-1.2151,0;-1.5498,-3.1484,0;-2.1696,-.2066,0;2.0955,.1538,0;-4.3607,-4.5127,0;-1.0101,-1.4932,0;

Duplicates DB04430_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04430_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04430_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04430_t0.sdf

Formula	C₁₆H₁₃N₇
MW	303.33
InChIKey	FLPLCJJGNZGOAW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.06588
PSA	102.31
MR	87.1951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.33881
PM7_Total_Energy_ev	-3440.64763
PM7_Electronic_Energy_ev	-23376.92322
PM7_Dipole_Debye	9.23859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	336.11
PM7_COSMO_Volue_cubic_ang	355.22
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	3.1396704895104897
OPENEYE_Name	(~{Z})-3-(4-anilinoanilino)-2-(2~{H}-tetrazol-5-yl)prop-2-enenitrile
SMILES	C(#N)C(=CNc1ccc(cc1)Nc2ccccc2)c3nn[nH]n3
Canonical_SMILES	N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1
InChI	1/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/f/h22H
InChI_3D	1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
AuxInfo	1/1/N:2,3,4,5,6,9,10,7,8,1,15,16,13,11,12,14,17,23,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)(22,23)/F:2,3,4,5,6,9,10,7,8,1,15,16,13,11,12,14,17,23,22,19,18,21,20/E:(2,3)(4,5)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;;;s1s14w15;t1;s14;d14;d18;s19s20;s11s12;s13s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s22;s23;/rC:-1.1595,1.2867,0;-8.0417,-2.8632,0;-7.3008,-2.1916,0;-7.8362,-3.8419,0;-6.3446,-2.5018,0;-6.8801,-4.1521,0;-3.9332,-2.3768,0;-2.7717,-3.6656,0;-3.1865,-1.7038,0;-2.025,-2.9927,0;-6.1294,-3.4836,0;-3.722,-3.3542,0;-2.2286,-2.0084,0;;-1.694,-.3609,0;-.9512,.3086,0;-1.3679,2.2647,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-4.4648,-4.0237,0;-1.4857,-1.3389,0;-8.5173,-2.7089,0;-7.4057,-1.7027,0;-8.2081,-4.1761,0;-5.9742,-2.166,0;-6.7773,-4.6415,0;-4.409,-2.2231,0;-2.6682,-4.1548,0;-3.2921,-1.2151,0;-1.5498,-3.1484,0;-2.1696,-.2066,0;2.0955,.1538,0;-4.3607,-4.5127,0;-1.0101,-1.4932,0;
Duplicates	DB04430_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04430_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04430_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04430_t0.sdf