CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03369 (3654)

Formula C₁₄H₁₁N

MW 193.25

InChIKey KIHQWOBUUIPWAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.1564

PSA 26.02

MR 65.8584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.02657

PM7_Total_Energy_ev -2053.82737

PM7_Electronic_Energy_ev -12805.16025

PM7_Dipole_Debye 2.33726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.928

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 221.17

PM7_COSMO_Volue_cubic_ang 237.69

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 7.928

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 2.536933957072097

OPENEYE_Name phenanthren-9-amine

SMILES c1ccc2c(c1)cc(c3c2cccc3)N

Canonical_SMILES Nc1cc2ccccc2c2c1cccc2

InChI 1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2

InChI_3D 1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5s9;d6s10;d7s11;d8s12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;5.0414,-.0275,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5383,.8534,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;3.5324,2.5965,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;5.5414,-.0294,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;4.7889,1.2861,0;1.7717,2.1673,0;3.2843,3.0306,0;4.0324,2.5944,0;

Duplicates DB03369

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03369.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03369.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03369.sdf

Formula	C₁₄H₁₁N
MW	193.25
InChIKey	KIHQWOBUUIPWAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.1564
PSA	26.02
MR	65.8584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.02657
PM7_Total_Energy_ev	-2053.82737
PM7_Electronic_Energy_ev	-12805.16025
PM7_Dipole_Debye	2.33726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.928
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	221.17
PM7_COSMO_Volue_cubic_ang	237.69
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	7.928
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	2.536933957072097
OPENEYE_Name	phenanthren-9-amine
SMILES	c1ccc2c(c1)cc(c3c2cccc3)N
Canonical_SMILES	Nc1cc2ccccc2c2c1cccc2
InChI	1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2
InChI_3D	1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5s9;d6s10;d7s11;d8s12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;5.0414,-.0275,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5383,.8534,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;3.5324,2.5965,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;5.5414,-.0294,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;4.7889,1.2861,0;1.7717,2.1673,0;3.2843,3.0306,0;4.0324,2.5944,0;
Duplicates	DB03369
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03369.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03369.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03369.sdf