CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190561 (104504)

Formula C₁₈H₁₃N

MW 243.31

InChIKey QZQYNZZUBLVQAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.2422

PSA 12.89

MR 77.171

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.68357

PM7_Total_Energy_ev -2571.616

PM7_Electronic_Energy_ev -18116.92114

PM7_Dipole_Debye 2.69226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 268.95

PM7_COSMO_Volue_cubic_ang 299.37

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.726160058257044

OPENEYE_Name 4-(9~{H}-fluoren-9-yl)pyridine

SMILES c1ccc2c(c1)-c3ccccc3C2c4ccncc4

Canonical_SMILES n1ccc(cc1)C1c2ccccc2c2c1cccc2

InChI 1/C18H13N/c1-3-7-16-14(5-1)15-6-2-4-8-17(15)18(16)13-9-11-19-12-10-13/h1-12,18H

InChI_3D 1S/C18H13N/c1-3-7-16-14(5-1)15-6-2-4-8-17(15)18(16)13-9-11-19-12-10-13/h1-12,18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,17,13,14,15,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:32nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7s13;d8s14;s9d10;s15s16s17;s11d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;/rC:-2.9977,-1.845,0;.1858,-4.76,0;-2.5822,-.9283,0;1.0677,-4.2624,0;-2.412,-2.666,0;-.6841,-4.2431,0;-1.581,-.8327,0;1.0796,-3.2478,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4137,-2.563,0;-.6742,-3.2362,0;-.9981,-1.6463,0;.2077,-2.7385,0;;0,-1.75,0;0,2.0104,0;-3.4954,-1.8934,0;.1802,-5.26,0;-2.8728,-.5214,0;1.4979,-4.5171,0;-2.6178,-3.1217,0;-1.1199,-4.4883,0;-1.3739,-.3775,0;1.5147,-3.0014,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4973,-1.6983,0;

Duplicates ChEBI190561

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190561.sdf

Formula	C₁₈H₁₃N
MW	243.31
InChIKey	QZQYNZZUBLVQAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.2422
PSA	12.89
MR	77.171
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.68357
PM7_Total_Energy_ev	-2571.616
PM7_Electronic_Energy_ev	-18116.92114
PM7_Dipole_Debye	2.69226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	268.95
PM7_COSMO_Volue_cubic_ang	299.37
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.726160058257044
OPENEYE_Name	4-(9~{H}-fluoren-9-yl)pyridine
SMILES	c1ccc2c(c1)-c3ccccc3C2c4ccncc4
Canonical_SMILES	n1ccc(cc1)C1c2ccccc2c2c1cccc2
InChI	1/C18H13N/c1-3-7-16-14(5-1)15-6-2-4-8-17(15)18(16)13-9-11-19-12-10-13/h1-12,18H
InChI_3D	1S/C18H13N/c1-3-7-16-14(5-1)15-6-2-4-8-17(15)18(16)13-9-11-19-12-10-13/h1-12,18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,17,13,14,15,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:32nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7s13;d8s14;s9d10;s15s16s17;s11d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;/rC:-2.9977,-1.845,0;.1858,-4.76,0;-2.5822,-.9283,0;1.0677,-4.2624,0;-2.412,-2.666,0;-.6841,-4.2431,0;-1.581,-.8327,0;1.0796,-3.2478,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4137,-2.563,0;-.6742,-3.2362,0;-.9981,-1.6463,0;.2077,-2.7385,0;;0,-1.75,0;0,2.0104,0;-3.4954,-1.8934,0;.1802,-5.26,0;-2.8728,-.5214,0;1.4979,-4.5171,0;-2.6178,-3.1217,0;-1.1199,-4.4883,0;-1.3739,-.3775,0;1.5147,-3.0014,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4973,-1.6983,0;
Duplicates	ChEBI190561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190561.sdf