CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36422 (11821)

Formula C₁₂H₉N

MW 167.21

InChIKey YWYHKRGWAKXZRM-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 87.03861

PM7_Total_Energy_ev -1779.831

PM7_Electronic_Energy_ev -10146.64564

PM7_Dipole_Debye 4.25164

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 198.17

PM7_COSMO_Volue_cubic_ang 203.79

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.2532297263051193

OPENEYE_Name 3~{H}-carbazole

SMILES c1ccc2c(c1)C3=CCC=CC3=N2

Canonical_SMILES C1=CC2=Nc3c(C2=CC1)cccc3

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

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

AuxInfo 1/0/N:1,12,2,8,3,9,4,7,5,10,6,11,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s5d9;s7s10;s8s9;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;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;2.9631,-.4326,0;3.2835,.528,0;4.6229,-.9863,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;5.1174,-1.0602,0;4.6355,-1.4861,0;

Duplicates ChEBI36422

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36422.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	YWYHKRGWAKXZRM-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	87.03861
PM7_Total_Energy_ev	-1779.831
PM7_Electronic_Energy_ev	-10146.64564
PM7_Dipole_Debye	4.25164
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	198.17
PM7_COSMO_Volue_cubic_ang	203.79
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.2532297263051193
OPENEYE_Name	3~{H}-carbazole
SMILES	c1ccc2c(c1)C3=CCC=CC3=N2
Canonical_SMILES	C1=CC2=Nc3c(C2=CC1)cccc3
InChI	1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2
InChI_3D	1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2
AuxInfo	1/0/N:1,12,2,8,3,9,4,7,5,10,6,11,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s5d9;s7s10;s8s9;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;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;2.9631,-.4326,0;3.2835,.528,0;4.6229,-.9863,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;5.1174,-1.0602,0;4.6355,-1.4861,0;
Duplicates	ChEBI36422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36422.sdf