CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36376 (11804)

Formula C₉H₈N₂

MW 144.18

InChIKey OVTCUIZCVUGJHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.4318

PSA 28.15

MR 49.7277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.2611

PM7_Total_Energy_ev -1583.16584

PM7_Electronic_Energy_ev -8055.88094

PM7_Dipole_Debye 3.93541

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 181.54

PM7_COSMO_Volue_cubic_ang 178.55

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.4654221345229925

OPENEYE_Name (2~{Z})-2-(1~{H}-pyrrol-2-ylmethylene)pyrrole

SMILES c1cc([nH]c1)C=C2C=CC=N2

Canonical_SMILES C1=C/C(=C/c2ccc[nH]2)/N=C1

InChI 1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H

InChI_3D 1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-

AuxInfo 1/0/N:1,5,2,6,3,7,9,4,8,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:s1;d1;d2;;d5;s5;s6;s4w8;d7s8;s3s4;s1;s2;s3;s5;s6;s7;s9;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.3064,3.8506,0;1.8057,2.9833,0;3.284,3.6401,0;2.4741,2.2373,0;2.2648,1.2595,0;3.392,2.6456,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1037,4.3076,0;1.3084,2.9316,0;3.6554,3.9748,0;2.6359,.9244,0;.5,2.0426,0;

Duplicates ChEBI36376;ChEBI36377

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36376.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	OVTCUIZCVUGJHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.4318
PSA	28.15
MR	49.7277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.2611
PM7_Total_Energy_ev	-1583.16584
PM7_Electronic_Energy_ev	-8055.88094
PM7_Dipole_Debye	3.93541
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	181.54
PM7_COSMO_Volue_cubic_ang	178.55
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.4654221345229925
OPENEYE_Name	(2~{Z})-2-(1~{H}-pyrrol-2-ylmethylene)pyrrole
SMILES	c1cc([nH]c1)C=C2C=CC=N2
Canonical_SMILES	C1=C/C(=C/c2ccc[nH]2)/N=C1
InChI	1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H
InChI_3D	1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-
AuxInfo	1/0/N:1,5,2,6,3,7,9,4,8,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:s1;d1;d2;;d5;s5;s6;s4w8;d7s8;s3s4;s1;s2;s3;s5;s6;s7;s9;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.3064,3.8506,0;1.8057,2.9833,0;3.284,3.6401,0;2.4741,2.2373,0;2.2648,1.2595,0;3.392,2.6456,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1037,4.3076,0;1.3084,2.9316,0;3.6554,3.9748,0;2.6359,.9244,0;.5,2.0426,0;
Duplicates	ChEBI36376;ChEBI36377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36376.sdf