CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103583 (3691)

Formula C₁₆H₁₁N

MW 217.27

InChIKey VHGJAFIHUSTRGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 31

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 3.87

logP 4.6506

PSA 26.02

MR 72.7824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.50848

PM7_Total_Energy_ev -2299.01094

PM7_Electronic_Energy_ev -15186.00418

PM7_Dipole_Debye 3.2333

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 239.39

PM7_COSMO_Volue_cubic_ang 260.7

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 2.894215234880046

OPENEYE_Name fluoranthen-3-amine

SMILES c1ccc-2c(c1)-c3cccc4c3c2ccc4N

Canonical_SMILES Nc1ccc2c3c1cccc3c1c2cccc1

InChI 1/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2

InChI_3D 1S/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2

AuxInfo 1/0/N:1,2,3,5,6,7,4,8,9,14,15,12,13,10,16,11,17/rA:28nCCCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;s10;d7s11;s8d11;d5s12;d6s13s14;s9d10;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;/rC:;0,-1.0092,0;3.497,2.0198,0;4.3709,1.5064,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;5.2191,-1.0129,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;5.2212,-.0073,0;6.0888,.49,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;4.8073,1.7504,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;5.6512,-1.2644,0;6.0903,.99,0;6.521,.2387,0;

Duplicates CHEMBL103583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103583.sdf

Formula	C₁₆H₁₁N
MW	217.27
InChIKey	VHGJAFIHUSTRGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	31
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	3.87
logP	4.6506
PSA	26.02
MR	72.7824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.50848
PM7_Total_Energy_ev	-2299.01094
PM7_Electronic_Energy_ev	-15186.00418
PM7_Dipole_Debye	3.2333
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	239.39
PM7_COSMO_Volue_cubic_ang	260.7
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	2.894215234880046
OPENEYE_Name	fluoranthen-3-amine
SMILES	c1ccc-2c(c1)-c3cccc4c3c2ccc4N
Canonical_SMILES	Nc1ccc2c3c1cccc3c1c2cccc1
InChI	1/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2
InChI_3D	1S/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2
AuxInfo	1/0/N:1,2,3,5,6,7,4,8,9,14,15,12,13,10,16,11,17/rA:28nCCCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;s10;d7s11;s8d11;d5s12;d6s13s14;s9d10;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;/rC:;0,-1.0092,0;3.497,2.0198,0;4.3709,1.5064,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;5.2191,-1.0129,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;5.2212,-.0073,0;6.0888,.49,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;4.8073,1.7504,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;5.6512,-1.2644,0;6.0903,.99,0;6.521,.2387,0;
Duplicates	CHEMBL103583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103583.sdf