CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36425_s0 (11824)

Formula C₁₂H₉N

MW 167.21

InChIKey RPQOUNREXIWOPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 0.4007

PSA 12.36

MR 55.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.63537

PM7_Total_Energy_ev -1778.80135

PM7_Electronic_Energy_ev -10235.08742

PM7_Dipole_Debye 2.57095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 197.41

PM7_COSMO_Volue_cubic_ang 204.84

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 3.425304028436019

OPENEYE_Name (8~{a}~{S})-8~{a}~{H}-carbazole

SMILES c1ccc2=NC3C=CC=CC3=c2c1

Canonical_SMILES C1=C[C@H]2C(=c3c(=N2)cccc3)C=C1

InChI 1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H

InChI_3D 1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H/t11-/m0/s1

AuxInfo 1/0/N:3,1,7,2,5,4,8,6,10,9,12,11,13/rA:22cCCCCCCCCCCCCNHHHHHHHHH/rB:s1;;d1;d3;d2;s3;d7;s4;s5d9;s6s9;s8s10;d11s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.9434,-.0258,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;5.4334,.0738,0;4.4295,1.2094,0;3.3883,1.0169,0;

Duplicates ChEBI36425_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36425_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36425_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36425_s0.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	RPQOUNREXIWOPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	0.4007
PSA	12.36
MR	55.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.63537
PM7_Total_Energy_ev	-1778.80135
PM7_Electronic_Energy_ev	-10235.08742
PM7_Dipole_Debye	2.57095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	197.41
PM7_COSMO_Volue_cubic_ang	204.84
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	3.425304028436019
OPENEYE_Name	(8~{a}~{S})-8~{a}~{H}-carbazole
SMILES	c1ccc2=NC3C=CC=CC3=c2c1
Canonical_SMILES	C1=C[C@H]2C(=c3c(=N2)cccc3)C=C1
InChI	1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H
InChI_3D	1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H/t11-/m0/s1
AuxInfo	1/0/N:3,1,7,2,5,4,8,6,10,9,12,11,13/rA:22cCCCCCCCCCCCCNHHHHHHHHH/rB:s1;;d1;d3;d2;s3;d7;s4;s5d9;s6s9;s8s10;d11s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.9434,-.0258,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;5.4334,.0738,0;4.4295,1.2094,0;3.3883,1.0169,0;
Duplicates	ChEBI36425_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36425_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36425_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36425_s0.sdf