CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34876 (11315)

Formula C₁₆H₁₃N

MW 219.29

InChIKey XQVWYOYUZDUNRW-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 72.98698

PM7_Total_Energy_ev -2326.04632

PM7_Electronic_Energy_ev -15213.335

PM7_Dipole_Debye 0.84388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.004

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 257.8

PM7_COSMO_Volue_cubic_ang 273.25

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.004

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.6682647384445057

OPENEYE_Name ~{N}-phenylnaphthalen-1-amine

SMILES c1ccc(cc1)Nc2cccc3c2cccc3

Canonical_SMILES c1ccc(cc1)Nc1cccc2c1cccc2

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

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

AuxInfo 1/0/N:1,4,5,2,3,6,7,9,10,11,8,12,13,15,14,16,17/E:(2,3)(9,10)/rA:30nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;/rC:5.8501,4.4013,0;;0,1.0057,0;5.8557,3.4013,0;4.9842,4.9015,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.9865,2.8964,0;4.115,4.3966,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.1117,3.3914,0;2.6012,1.5124,0;2.5985,2.5124,0;6.2824,4.6524,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2897,3.1531,0;4.9835,5.4015,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.9893,2.3964,0;3.682,4.6467,0;3.9064,1.258,0;2.1648,2.7612,0;

Duplicates ChEBI34876

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34876.sdf

Formula	C₁₆H₁₃N
MW	219.29
InChIKey	XQVWYOYUZDUNRW-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	72.98698
PM7_Total_Energy_ev	-2326.04632
PM7_Electronic_Energy_ev	-15213.335
PM7_Dipole_Debye	0.84388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.004
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	257.8
PM7_COSMO_Volue_cubic_ang	273.25
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.004
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.6682647384445057
OPENEYE_Name	~{N}-phenylnaphthalen-1-amine
SMILES	c1ccc(cc1)Nc2cccc3c2cccc3
Canonical_SMILES	c1ccc(cc1)Nc1cccc2c1cccc2
InChI	1/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H
InChI_3D	1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H
AuxInfo	1/0/N:1,4,5,2,3,6,7,9,10,11,8,12,13,15,14,16,17/E:(2,3)(9,10)/rA:30nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;/rC:5.8501,4.4013,0;;0,1.0057,0;5.8557,3.4013,0;4.9842,4.9015,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.9865,2.8964,0;4.115,4.3966,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.1117,3.3914,0;2.6012,1.5124,0;2.5985,2.5124,0;6.2824,4.6524,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2897,3.1531,0;4.9835,5.4015,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.9893,2.3964,0;3.682,4.6467,0;3.9064,1.258,0;2.1648,2.7612,0;
Duplicates	ChEBI34876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34876.sdf