CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34877 (11316)

Formula C₁₆H₁₃N

MW 219.29

InChIKey KEQFTVQCIQJIQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

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 3.88

logP 4.6564

PSA 12.03

MR 73.4917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.2565

PM7_Total_Energy_ev -2326.09361

PM7_Electronic_Energy_ev -15047.9228

PM7_Dipole_Debye 1.04191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.069

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 259.11

PM7_COSMO_Volue_cubic_ang 275.39

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.069

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 2.663371033916849

OPENEYE_Name ~{N}-phenylnaphthalen-2-amine

SMILES c1ccc(cc1)Nc2ccc3ccccc3c2

Canonical_SMILES c1ccc(cc1)Nc1ccc2c(c1)cccc2

InChI 1/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

InChI_3D 1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

AuxInfo 1/0/N:1,4,5,2,3,6,7,9,10,8,11,12,13,14,15,16,17/E:(2,3)(8,9)/rA:30nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;/rC:7.5965,-.3712,0;;0,1.0057,0;6.732,-.8739,0;7.5991,.6288,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.8614,-.3716,0;6.7285,1.1312,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.8552,.6335,0;3.4735,1.0079,0;4.3394,1.5081,0;8.0296,-.6211,0;-.4327,-.2506,0;-.4337,1.2544,0;6.7329,-1.3739,0;8.0324,.8783,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.4292,-.623,0;6.7298,1.6312,0;3.9078,-.2479,0;2.5999,2.0124,0;4.3393,2.0081,0;

Duplicates ChEBI34877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34877.sdf

Formula	C₁₆H₁₃N
MW	219.29
InChIKey	KEQFTVQCIQJIQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
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	3.88
logP	4.6564
PSA	12.03
MR	73.4917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.2565
PM7_Total_Energy_ev	-2326.09361
PM7_Electronic_Energy_ev	-15047.9228
PM7_Dipole_Debye	1.04191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.069
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	259.11
PM7_COSMO_Volue_cubic_ang	275.39
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.069
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	2.663371033916849
OPENEYE_Name	~{N}-phenylnaphthalen-2-amine
SMILES	c1ccc(cc1)Nc2ccc3ccccc3c2
Canonical_SMILES	c1ccc(cc1)Nc1ccc2c(c1)cccc2
InChI	1/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
InChI_3D	1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
AuxInfo	1/0/N:1,4,5,2,3,6,7,9,10,8,11,12,13,14,15,16,17/E:(2,3)(8,9)/rA:30nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;/rC:7.5965,-.3712,0;;0,1.0057,0;6.732,-.8739,0;7.5991,.6288,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.8614,-.3716,0;6.7285,1.1312,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.8552,.6335,0;3.4735,1.0079,0;4.3394,1.5081,0;8.0296,-.6211,0;-.4327,-.2506,0;-.4337,1.2544,0;6.7329,-1.3739,0;8.0324,.8783,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.4292,-.623,0;6.7298,1.6312,0;3.9078,-.2479,0;2.5999,2.0124,0;4.3393,2.0081,0;
Duplicates	ChEBI34877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34877.sdf