CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03490_t0 (3770)

Formula C₁₅H₁₁N₃

MW 233.27

InChIKey NHOACLCXCKJMAK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.0429

PSA 41.57

MR 70.2657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.92151

PM7_Total_Energy_ev -2547.33385

PM7_Electronic_Energy_ev -16635.8784

PM7_Dipole_Debye 0.57869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 255.42

PM7_COSMO_Volue_cubic_ang 273.51

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.9762475731100593

OPENEYE_Name 3-(4-pyridyl)-2,4-dihydroindeno[1,2-c]pyrazole

SMILES c1ccc2c(c1)-c3c(c([nH]n3)c4ccncc4)C2

Canonical_SMILES n1ccc(cc1)c1[nH]nc2c1Cc1c2cccc1

InChI 1/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

AuxInfo 1/1/N:2,1,4,3,5,6,7,8,15,10,11,9,12,14,13,16,18,17/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;;s9s12;s10d12;s11s12;s7d8;d13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;5.9644,.6408,0;4.9506,-.7672,0;6.7801,.0535,0;5.7664,-1.3545,0;1.7426,.9967,0;5.0537,.2275,0;1.7415,-.0079,0;3.2908,.4981,0;2.6984,1.3061,0;4.2422,.8118,0;2.6967,-.3194,0;6.6853,-.9471,0;3.2838,2.1191,0;4.2379,1.8138,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;6.0138,1.1384,0;4.4944,-.9719,0;7.2354,.2602,0;5.7148,-1.8518,0;3.1296,-.5696,0;2.493,-.776,0;4.6411,2.1095,0;

Duplicates DB03490_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03490_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03490_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03490_t0.sdf

Formula	C₁₅H₁₁N₃
MW	233.27
InChIKey	NHOACLCXCKJMAK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.0429
PSA	41.57
MR	70.2657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.92151
PM7_Total_Energy_ev	-2547.33385
PM7_Electronic_Energy_ev	-16635.8784
PM7_Dipole_Debye	0.57869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	255.42
PM7_COSMO_Volue_cubic_ang	273.51
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.9762475731100593
OPENEYE_Name	3-(4-pyridyl)-2,4-dihydroindeno[1,2-c]pyrazole
SMILES	c1ccc2c(c1)-c3c(c([nH]n3)c4ccncc4)C2
Canonical_SMILES	n1ccc(cc1)c1[nH]nc2c1Cc1c2cccc1
InChI	1/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
AuxInfo	1/1/N:2,1,4,3,5,6,7,8,15,10,11,9,12,14,13,16,18,17/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;;s9s12;s10d12;s11s12;s7d8;d13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;5.9644,.6408,0;4.9506,-.7672,0;6.7801,.0535,0;5.7664,-1.3545,0;1.7426,.9967,0;5.0537,.2275,0;1.7415,-.0079,0;3.2908,.4981,0;2.6984,1.3061,0;4.2422,.8118,0;2.6967,-.3194,0;6.6853,-.9471,0;3.2838,2.1191,0;4.2379,1.8138,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;6.0138,1.1384,0;4.4944,-.9719,0;7.2354,.2602,0;5.7148,-1.8518,0;3.1296,-.5696,0;2.493,-.776,0;4.6411,2.1095,0;
Duplicates	DB03490_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03490_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03490_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03490_t0.sdf