CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36423_t0 (11822)

Formula C₁₂H₉N

MW 167.21

InChIKey UFLWECJWSGWVHB-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 0

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 2.51

logP 2.5516

PSA 12.36

MR 58.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.30797

PM7_Total_Energy_ev -1779.90415

PM7_Electronic_Energy_ev -10158.7499

PM7_Dipole_Debye 3.12491

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 198.21

PM7_COSMO_Volue_cubic_ang 204.16

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.433937180796731

OPENEYE_Name 1~{H}-carbazole

SMILES c1ccc2c(c1)C3=CC=CCC3=N2

Canonical_SMILES C1=CC=C2C(=Nc3c2cccc3)C1

InChI 1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2

InChI_3D 1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2

AuxInfo 1/0/N:1,7,2,9,3,8,4,12,5,10,6,11,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5d8;s10;s9s11;s6d11;s1;s2;s3;s4;s7;s8;s9;s12;s12;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;4.6229,-.9863,0;3.631,-1.1862,0;4.9434,-.0258,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.954,-1.3609,0;3.4721,-1.6603,0;5.4334,.0738,0;4.0871,1.1995,0;4.6979,.9966,0;

Duplicates ChEBI36423_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36423_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36423_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36423_t0.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	UFLWECJWSGWVHB-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	0
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	2.51
logP	2.5516
PSA	12.36
MR	58.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.30797
PM7_Total_Energy_ev	-1779.90415
PM7_Electronic_Energy_ev	-10158.7499
PM7_Dipole_Debye	3.12491
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	198.21
PM7_COSMO_Volue_cubic_ang	204.16
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.433937180796731
OPENEYE_Name	1~{H}-carbazole
SMILES	c1ccc2c(c1)C3=CC=CCC3=N2
Canonical_SMILES	C1=CC=C2C(=Nc3c2cccc3)C1
InChI	1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2
InChI_3D	1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2
AuxInfo	1/0/N:1,7,2,9,3,8,4,12,5,10,6,11,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5d8;s10;s9s11;s6d11;s1;s2;s3;s4;s7;s8;s9;s12;s12;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;4.6229,-.9863,0;3.631,-1.1862,0;4.9434,-.0258,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.954,-1.3609,0;3.4721,-1.6603,0;5.4334,.0738,0;4.0871,1.1995,0;4.6979,.9966,0;
Duplicates	ChEBI36423_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36423_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36423_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36423_t0.sdf