CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36429_s0_p0_t0 (11829)

Formula C₁₁H₈N₂

MW 168.2

InChIKey PQHUBOXHFILTPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 0.9066

PSA 24.72

MR 60.775

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.40303

PM7_Total_Energy_ev -1829.25422

PM7_Electronic_Energy_ev -10480.39984

PM7_Dipole_Debye 3.39262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -1.732

PM7_COSMO_Area_square_ang 187.52

PM7_COSMO_Volue_cubic_ang 196.89

PM7_Electron_Affinity_ev 1.732

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 3.888767576990122

OPENEYE_Name (9~{b}~{R})-9~{b}~{H}-perimidine

SMILES C1=CC2=CC=CC3=NC=NC(=C1)C23

Canonical_SMILES C1=CC2=CC=CC3=NC=NC(=C1)[C@@H]23

InChI 1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H

InChI_3D 1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(9,10)(12,13)/rA:21cCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;s2;s1;;s3d5;d6;s4;s8s9s10;d7s9;s7d10;s1;s2;s3;s4;s5;s6;s7;s11;/rC:;3.4805,-.0074,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;0,1.0089,0;1.7576,3.0193,0;1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;3.9176,1.2517,0;2.6011,-1.0053,0;-.4338,1.2576,0;1.7631,3.5193,0;1.3048,.7579,0;

Duplicates ChEBI36429_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p0_t0.sdf

Formula	C₁₁H₈N₂
MW	168.2
InChIKey	PQHUBOXHFILTPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	0.9066
PSA	24.72
MR	60.775
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.40303
PM7_Total_Energy_ev	-1829.25422
PM7_Electronic_Energy_ev	-10480.39984
PM7_Dipole_Debye	3.39262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-1.732
PM7_COSMO_Area_square_ang	187.52
PM7_COSMO_Volue_cubic_ang	196.89
PM7_Electron_Affinity_ev	1.732
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	3.888767576990122
OPENEYE_Name	(9~{b}~{R})-9~{b}~{H}-perimidine
SMILES	C1=CC2=CC=CC3=NC=NC(=C1)C23
Canonical_SMILES	C1=CC2=CC=CC3=NC=NC(=C1)[C@@H]23
InChI	1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H
InChI_3D	1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(9,10)(12,13)/rA:21cCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;s2;s1;;s3d5;d6;s4;s8s9s10;d7s9;s7d10;s1;s2;s3;s4;s5;s6;s7;s11;/rC:;3.4805,-.0074,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;0,1.0089,0;1.7576,3.0193,0;1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;3.9176,1.2517,0;2.6011,-1.0053,0;-.4338,1.2576,0;1.7631,3.5193,0;1.3048,.7579,0;
Duplicates	ChEBI36429_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p0_t0.sdf