CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33084 (10490)

Formula C₁₄H₁₂

MW 180.25

InChIKey OVPVGJFDFSJUIG-MFLXERHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

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 5.3

logP 3.5358

PSA 0

MR 59.37

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.69825

PM7_Total_Energy_ev -1878.44222

PM7_Electronic_Energy_ev -11742.59671

PM7_Dipole_Debye 0.14763

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 213.72

PM7_COSMO_Volue_cubic_ang 238.49

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.3681081389608787

OPENEYE_Name octalene

SMILES c1cccc2=c(cc1)cccccc2

Canonical_SMILES c1ccccc2=c(c1)cccccc2

InChI 1/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1?,4-3?,5-1-,6-2-,7-3-,8-4-,9-5?,10-6?,11-7?,12-8?,13-9-,13-11-,14-10-,14-12-,14-13-

InChI_3D 1S/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;s4;w5;w6;w7;w8;s9s11;s10s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.0028,-1.0004,0;-4.8907,.0312,0;-4.8958,-.9742,0;-.7239,.7265,0;-.7138,-1.7109,0;-4.1747,.7421,0;-4.185,-1.6852,0;-1.7293,.7265,0;-1.7396,-1.7008,0;-3.1693,.7421,0;-3.1592,-1.6953,0;-2.4453,.0156,0;-2.4505,-.9898,0;.4618,.1916,0;.4646,-1.1921,0;-5.3518,.2245,0;-5.3582,-1.1643,0;-.5321,1.1883,0;-.5257,-2.1742,0;-4.3652,1.2044,0;-4.3786,-2.1462,0;-1.9198,1.1888,0;-1.9332,-2.1618,0;-2.9776,1.2039,0;-2.9707,-2.1584,0;

Duplicates ChEBI33084

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33084.sdf

Formula	C₁₄H₁₂
MW	180.25
InChIKey	OVPVGJFDFSJUIG-MFLXERHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
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	5.3
logP	3.5358
PSA	0
MR	59.37
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.69825
PM7_Total_Energy_ev	-1878.44222
PM7_Electronic_Energy_ev	-11742.59671
PM7_Dipole_Debye	0.14763
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	213.72
PM7_COSMO_Volue_cubic_ang	238.49
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.3681081389608787
OPENEYE_Name	octalene
SMILES	c1cccc2=c(cc1)cccccc2
Canonical_SMILES	c1ccccc2=c(c1)cccccc2
InChI	1/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1?,4-3?,5-1-,6-2-,7-3-,8-4-,9-5?,10-6?,11-7?,12-8?,13-9-,13-11-,14-10-,14-12-,14-13-
InChI_3D	1S/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;s4;w5;w6;w7;w8;s9s11;s10s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.0028,-1.0004,0;-4.8907,.0312,0;-4.8958,-.9742,0;-.7239,.7265,0;-.7138,-1.7109,0;-4.1747,.7421,0;-4.185,-1.6852,0;-1.7293,.7265,0;-1.7396,-1.7008,0;-3.1693,.7421,0;-3.1592,-1.6953,0;-2.4453,.0156,0;-2.4505,-.9898,0;.4618,.1916,0;.4646,-1.1921,0;-5.3518,.2245,0;-5.3582,-1.1643,0;-.5321,1.1883,0;-.5257,-2.1742,0;-4.3652,1.2044,0;-4.3786,-2.1462,0;-1.9198,1.1888,0;-1.9332,-2.1618,0;-2.9776,1.2039,0;-2.9707,-2.1584,0;
Duplicates	ChEBI33084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33084.sdf