CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07301 (6716)

Formula C₁₂H₉N

MW 167.21

InChIKey UJOBWOGCFQCDNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.3211

PSA 15.79

MR 55.8047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.14372

PM7_Total_Energy_ev -1780.94737

PM7_Electronic_Energy_ev -10200.81147

PM7_Dipole_Debye 1.35579

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 198.64

PM7_COSMO_Volue_cubic_ang 204.05

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.416582731798382

OPENEYE_Name 9~{H}-carbazole

SMILES c1ccc2c(c1)c3ccccc3[nH]2

Canonical_SMILES c1ccc2c(c1)[nH]c1c2cccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;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;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.4659,1.622,0;

Duplicates DB07301

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07301.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07301.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07301.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	UJOBWOGCFQCDNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.3211
PSA	15.79
MR	55.8047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.14372
PM7_Total_Energy_ev	-1780.94737
PM7_Electronic_Energy_ev	-10200.81147
PM7_Dipole_Debye	1.35579
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	198.64
PM7_COSMO_Volue_cubic_ang	204.05
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.416582731798382
OPENEYE_Name	9~{H}-carbazole
SMILES	c1ccc2c(c1)c3ccccc3[nH]2
Canonical_SMILES	c1ccc2c(c1)[nH]c1c2cccc1
InChI	1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
InChI_3D	1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;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;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.4659,1.622,0;
Duplicates	DB07301
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07301.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07301.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07301.sdf