CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35642 (11600)

Formula C₁₅H₁₂

MW 192.26

InChIKey QPJORFLSOJAUNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

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 5.26

logP 3.7612

PSA 0

MR 64.823

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.83775

PM7_Total_Energy_ev -2003.72515

PM7_Electronic_Energy_ev -12710.15125

PM7_Dipole_Debye 0.3731

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 226.22

PM7_COSMO_Volue_cubic_ang 244.61

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.516033120416371

OPENEYE_Name tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

SMILES c1ccc2c(c1)C=Cc3ccccc3C2

Canonical_SMILES c1ccc2c(c1)C=Cc1c(C2)cccc1

InChI 1/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2

InChI_3D 1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,15,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;3.1576,-1.4053,0;2.535,-1.408,0;

Duplicates ChEBI35642

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35642.sdf

Formula	C₁₅H₁₂
MW	192.26
InChIKey	QPJORFLSOJAUNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
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	5.26
logP	3.7612
PSA	0
MR	64.823
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.83775
PM7_Total_Energy_ev	-2003.72515
PM7_Electronic_Energy_ev	-12710.15125
PM7_Dipole_Debye	0.3731
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	226.22
PM7_COSMO_Volue_cubic_ang	244.61
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.516033120416371
OPENEYE_Name	tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILES	c1ccc2c(c1)C=Cc3ccccc3C2
Canonical_SMILES	c1ccc2c(c1)C=Cc1c(C2)cccc1
InChI	1/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2
InChI_3D	1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,15,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;3.1576,-1.4053,0;2.535,-1.408,0;
Duplicates	ChEBI35642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35642.sdf