CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33089 (10493)

Formula C₁₈H₁₂

MW 228.29

InChIKey DIJNSQQKNIVDPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 33

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 6.39

logP 2.8108

PSA 0

MR 76.774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.09348

PM7_Total_Energy_ev -2370.78297

PM7_Electronic_Energy_ev -16107.04381

PM7_Dipole_Debye 0.71491

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.695

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 253.47

PM7_COSMO_Volue_cubic_ang 279.2

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 7.695

PM7_Energy_Gap_ev 6.494

PM7_Global_Hardness_ev 3.247

PM7_Global_Softness_ev 0.3079765937788728

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -0.81175

PM7_Electrophilicity_ev 3.04661287342162

OPENEYE_Name pleiadene

SMILES c1cc2cccc3c2c(c1)C=c4ccccc4=C3

Canonical_SMILES c1ccc2=Cc3c4c(C=c2c1)cccc4ccc3

InChI 1/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H

InChI_3D 1S/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H

AuxInfo 1/0/N:13,14,1,2,15,16,3,4,5,6,11,12,7,17,18,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:30nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;d13;d14;d11s15;d12s16s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;1,0,0;1,-3.4641,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;1.5,-2.5981,0;2.4888,-.717,0;2.3209,-2.9577,0;4.9491,-1.5266,0;4.8744,-2.5238,0;4.1229,-.9633,0;3.9734,-2.9577,0;3.2219,-1.3972,0;3.1472,-2.3944,0;-.25,.433,0;-.25,-3.8971,0;-1,-.866,0;-1,-2.5981,0;1.25,.433,0;1.25,-3.8971,0;2.6362,-.2392,0;2.3954,-3.4521,0;5.3996,-1.3097,0;5.2875,-2.8055,0;4.1602,-.4647,0;3.936,-3.4563,0;

Duplicates ChEBI33089

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33089.sdf

Formula	C₁₈H₁₂
MW	228.29
InChIKey	DIJNSQQKNIVDPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	33
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	6.39
logP	2.8108
PSA	0
MR	76.774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.09348
PM7_Total_Energy_ev	-2370.78297
PM7_Electronic_Energy_ev	-16107.04381
PM7_Dipole_Debye	0.71491
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.695
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	253.47
PM7_COSMO_Volue_cubic_ang	279.2
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	7.695
PM7_Energy_Gap_ev	6.494
PM7_Global_Hardness_ev	3.247
PM7_Global_Softness_ev	0.3079765937788728
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-0.81175
PM7_Electrophilicity_ev	3.04661287342162
OPENEYE_Name	pleiadene
SMILES	c1cc2cccc3c2c(c1)C=c4ccccc4=C3
Canonical_SMILES	c1ccc2=Cc3c4c(C=c2c1)cccc4ccc3
InChI	1/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H
InChI_3D	1S/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H
AuxInfo	1/0/N:13,14,1,2,15,16,3,4,5,6,11,12,7,17,18,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:30nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;d13;d14;d11s15;d12s16s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;1,0,0;1,-3.4641,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;1.5,-2.5981,0;2.4888,-.717,0;2.3209,-2.9577,0;4.9491,-1.5266,0;4.8744,-2.5238,0;4.1229,-.9633,0;3.9734,-2.9577,0;3.2219,-1.3972,0;3.1472,-2.3944,0;-.25,.433,0;-.25,-3.8971,0;-1,-.866,0;-1,-2.5981,0;1.25,.433,0;1.25,-3.8971,0;2.6362,-.2392,0;2.3954,-3.4521,0;5.3996,-1.3097,0;5.2875,-2.8055,0;4.1602,-.4647,0;3.936,-3.4563,0;
Duplicates	ChEBI33089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33089.sdf