CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188520 (102824)

Formula C₂₀H₁₄

MW 254.33

InChIKey NGDCLPXRKSWRPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 4.6738

PSA 0

MR 81.438

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.39884

PM7_Total_Energy_ev -2644.60235

PM7_Electronic_Energy_ev -19816.79907

PM7_Dipole_Debye 0.0018

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 272.31

PM7_COSMO_Volue_cubic_ang 306.2

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 2.203114266230224

OPENEYE_Name pentacyclo[6.6.6.0^{2,7}.0^{9,14}.0^{15,20}]icosa-2,4,6,9,11,13,15,17,19-nonaene

SMILES c1ccc2c(c1)C3c4ccccc4C2c5c3cccc5

Canonical_SMILES c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3

InChI 1/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H

InChI_3D 1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H/t19-,20+

AuxInfo 1/0/N:1,3,2,5,4,6,7,9,8,11,10,12,13,15,14,17,16,18,19,20/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8;d9s13;d10s14;d11;d12s17;s13s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;/rC:;-1.8901,-5.0154,0;1.0055,-.0053,0;-2.4006,-4.1415,0;2.8871,-4.9962,0;3.3904,-4.1221,0;-.5102,-.8688,0;-.8758,-5.0122,0;1.5008,-.8793,0;-1.8971,-3.2644,0;1.8792,-4.9947,0;2.8858,-3.2463,0;-.0091,-1.7375,0;-.3799,-4.1331,0;.9963,-1.7427,0;-.8905,-3.2592,0;1.3766,-4.1265,0;1.8798,-3.2524,0;.4978,-3.6262,0;1.002,-2.7483,0;-.2473,.4346,0;-2.1383,-5.4494,0;1.2584,.426,0;-2.9006,-4.1434,0;3.137,-5.4293,0;3.8904,-4.122,0;-1.0102,-.8669,0;-.623,-5.4436,0;2.0008,-.8826,0;-2.1488,-2.8323,0;1.6291,-5.4277,0;3.1347,-2.8126,0;.8935,-3.3205,0;1.434,-2.4966,0;

Duplicates ChEBI188520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188520.sdf

Formula	C₂₀H₁₄
MW	254.33
InChIKey	NGDCLPXRKSWRPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	4.6738
PSA	0
MR	81.438
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.39884
PM7_Total_Energy_ev	-2644.60235
PM7_Electronic_Energy_ev	-19816.79907
PM7_Dipole_Debye	0.0018
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	272.31
PM7_COSMO_Volue_cubic_ang	306.2
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	2.203114266230224
OPENEYE_Name	pentacyclo[6.6.6.0^{2,7}.0^{9,14}.0^{15,20}]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILES	c1ccc2c(c1)C3c4ccccc4C2c5c3cccc5
Canonical_SMILES	c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
InChI	1/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H
InChI_3D	1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H/t19-,20+
AuxInfo	1/0/N:1,3,2,5,4,6,7,9,8,11,10,12,13,15,14,17,16,18,19,20/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8;d9s13;d10s14;d11;d12s17;s13s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;/rC:;-1.8901,-5.0154,0;1.0055,-.0053,0;-2.4006,-4.1415,0;2.8871,-4.9962,0;3.3904,-4.1221,0;-.5102,-.8688,0;-.8758,-5.0122,0;1.5008,-.8793,0;-1.8971,-3.2644,0;1.8792,-4.9947,0;2.8858,-3.2463,0;-.0091,-1.7375,0;-.3799,-4.1331,0;.9963,-1.7427,0;-.8905,-3.2592,0;1.3766,-4.1265,0;1.8798,-3.2524,0;.4978,-3.6262,0;1.002,-2.7483,0;-.2473,.4346,0;-2.1383,-5.4494,0;1.2584,.426,0;-2.9006,-4.1434,0;3.137,-5.4293,0;3.8904,-4.122,0;-1.0102,-.8669,0;-.623,-5.4436,0;2.0008,-.8826,0;-2.1488,-2.8323,0;1.6291,-5.4277,0;3.1347,-2.8126,0;.8935,-3.3205,0;1.434,-2.4966,0;
Duplicates	ChEBI188520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188520.sdf