CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37513 (12098)

Formula C₁₁H₁₀

MW 142.2

InChIKey XHVULKQHRQZNMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

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 0

XLogP3 0

XLogP 3.92

logP 2.8121

PSA 0

MR 48.525

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.46387

PM7_Total_Energy_ev -1485.12578

PM7_Electronic_Energy_ev -8142.64514

PM7_Dipole_Debye 0.47924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 181.7

PM7_COSMO_Volue_cubic_ang 186.89

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.4034074537414174

OPENEYE_Name 9~{H}-benzo[7]annulene

SMILES c1ccc2c(c1)C=CC=CC2

Canonical_SMILES C1=CCc2c(C=C1)cccc2

InChI 1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2

InChI_3D 1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2

AuxInfo 1/0/N:9,8,10,1,2,7,11,3,4,5,6/rA:21nCCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.5,.0004,0;.1262,1.3065,0;1.2129,1.5927,0;1.821,1.4522,0;

Duplicates ChEBI37513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37513.sdf

Formula	C₁₁H₁₀
MW	142.2
InChIKey	XHVULKQHRQZNMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
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	0
XLogP3	0
XLogP	3.92
logP	2.8121
PSA	0
MR	48.525
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.46387
PM7_Total_Energy_ev	-1485.12578
PM7_Electronic_Energy_ev	-8142.64514
PM7_Dipole_Debye	0.47924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	181.7
PM7_COSMO_Volue_cubic_ang	186.89
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.4034074537414174
OPENEYE_Name	9~{H}-benzo[7]annulene
SMILES	c1ccc2c(c1)C=CC=CC2
Canonical_SMILES	C1=CCc2c(C=C1)cccc2
InChI	1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2
InChI_3D	1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2
AuxInfo	1/0/N:9,8,10,1,2,7,11,3,4,5,6/rA:21nCCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.5,.0004,0;.1262,1.3065,0;1.2129,1.5927,0;1.821,1.4522,0;
Duplicates	ChEBI37513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37513.sdf