CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36424_s0_t0 (11823)

Formula C₁₂H₉N

MW 167.21

InChIKey CYBHWCLUGRHMCK-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 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.4179

PSA 12.36

MR 57.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.04909

PM7_Total_Energy_ev -1779.69511

PM7_Electronic_Energy_ev -10227.70705

PM7_Dipole_Debye 2.98535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 196.7

PM7_COSMO_Volue_cubic_ang 204.46

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.068000521664416

OPENEYE_Name (4~{a}~{S})-4~{a}~{H}-carbazole

SMILES c1ccc2c(c1)C3C=CC=CC3=N2

Canonical_SMILES c1ccc2c(c1)N=C1[C@H]2C=CC=C1

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

InChI_3D 1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H/t9-/m0/s1

AuxInfo 1/0/N:9,1,7,2,10,3,8,4,12,5,11,6,13/rA:22cCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s5s10s11;s6d11;s1;s2;s3;s4;s7;s8;s9;s10;s12;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;4.9434,-.0258,0;4.2719,.7349,0;4.6229,-.9863,0;3.631,-1.1862,0;3.2835,.528,0;2.9631,-.4326,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;5.4334,.0738,0;4.4295,1.2094,0;4.954,-1.3609,0;3.4721,-1.6603,0;2.7571,-.8882,0;

Duplicates ChEBI36424_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36424_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36424_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36424_s0_t0.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	CYBHWCLUGRHMCK-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	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.4179
PSA	12.36
MR	57.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.04909
PM7_Total_Energy_ev	-1779.69511
PM7_Electronic_Energy_ev	-10227.70705
PM7_Dipole_Debye	2.98535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	196.7
PM7_COSMO_Volue_cubic_ang	204.46
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.068000521664416
OPENEYE_Name	(4~{a}~{S})-4~{a}~{H}-carbazole
SMILES	c1ccc2c(c1)C3C=CC=CC3=N2
Canonical_SMILES	c1ccc2c(c1)N=C1[C@H]2C=CC=C1
InChI	1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H
InChI_3D	1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H/t9-/m0/s1
AuxInfo	1/0/N:9,1,7,2,10,3,8,4,12,5,11,6,13/rA:22cCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s5s10s11;s6d11;s1;s2;s3;s4;s7;s8;s9;s10;s12;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;4.9434,-.0258,0;4.2719,.7349,0;4.6229,-.9863,0;3.631,-1.1862,0;3.2835,.528,0;2.9631,-.4326,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;5.4334,.0738,0;4.4295,1.2094,0;4.954,-1.3609,0;3.4721,-1.6603,0;2.7571,-.8882,0;
Duplicates	ChEBI36424_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36424_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36424_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36424_s0_t0.sdf