CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189318 (103566)

Formula C₁₀H₁₀

MW 130.19

InChIKey MYRTYDVEIRVNKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.3

logP 2.9726

PSA 0

MR 46.624

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.05767

PM7_Total_Energy_ev -1361.92442

PM7_Electronic_Energy_ev -7031.67391

PM7_Dipole_Debye 0.17619

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 183.25

PM7_COSMO_Volue_cubic_ang 184.25

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.449135102131439

OPENEYE_Name 1,2-divinylbenzene

SMILES c1ccc(c(c1)C=C)C=C

Canonical_SMILES C=Cc1ccccc1C=C

InChI 1/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2

InChI_3D 1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6d8;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2502,1.8707,0;.866,3.5104,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2487,1.3707,0;3.6839,2.1194,0;.866,4.0104,0;1.299,3.2604,0;2.3871,2.8732,0;-.433,3.2604,0;

Duplicates ChEBI189318

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189318.sdf

Formula	C₁₀H₁₀
MW	130.19
InChIKey	MYRTYDVEIRVNKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.3
logP	2.9726
PSA	0
MR	46.624
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.05767
PM7_Total_Energy_ev	-1361.92442
PM7_Electronic_Energy_ev	-7031.67391
PM7_Dipole_Debye	0.17619
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	183.25
PM7_COSMO_Volue_cubic_ang	184.25
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.449135102131439
OPENEYE_Name	1,2-divinylbenzene
SMILES	c1ccc(c(c1)C=C)C=C
Canonical_SMILES	C=Cc1ccccc1C=C
InChI	1/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2
InChI_3D	1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6d8;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2502,1.8707,0;.866,3.5104,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2487,1.3707,0;3.6839,2.1194,0;.866,4.0104,0;1.299,3.2604,0;2.3871,2.8732,0;-.433,3.2604,0;
Duplicates	ChEBI189318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189318.sdf