CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48519 (14036)

Formula C₁₅H₁₀

MW 190.24

InChIKey AISVOBZYODPANH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 4

Number_Bonds 28

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 4.49

logP 4.0239

PSA 0

MR 64.709

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.06893

PM7_Total_Energy_ev -1975.4313

PM7_Electronic_Energy_ev -12391.51861

PM7_Dipole_Debye 0.7431

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 217.37

PM7_COSMO_Volue_cubic_ang 232.02

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 2.8864072722357395

OPENEYE_Name 8~{H}-cyclopenta[a]acenaphthylene

SMILES c1cc2cccc3c2c(c1)C4=CCC=C34

Canonical_SMILES C1C=C2C(=C1)c1c3c2cccc3ccc1

InChI 1/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2

InChI_3D 1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2

AuxInfo 1/0/N:1,2,15,3,4,11,12,5,6,7,13,14,9,10,8/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:25nCCCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;s9d11;s10d12s13;s11s12;s1;s2;s3;s4;s5;s6;s11;s12;s15;s15;/rC:;3.5482,-.0055,0;.8823,-.5153,0;2.6611,-.514,0;.0052,1.0273,0;3.5486,1.0177,0;1.7801,-.0049,0;1.7805,1.0183,0;.8926,1.5394,0;2.6619,1.5325,0;.9283,3.452,0;2.5906,3.452,0;1.2457,2.4749,0;2.2731,2.4749,0;1.7589,4.0575,0;-.4343,-.2478,0;3.9808,-.2563,0;.8794,-1.0153,0;2.6602,-1.014,0;-.4272,1.2784,0;3.982,1.2671,0;.4527,3.6061,0;3.0662,3.6063,0;1.4241,4.4288,0;2.0935,4.429,0;

Duplicates ChEBI48519

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48519.sdf

Formula	C₁₅H₁₀
MW	190.24
InChIKey	AISVOBZYODPANH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	4
Number_Bonds	28
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	4.49
logP	4.0239
PSA	0
MR	64.709
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.06893
PM7_Total_Energy_ev	-1975.4313
PM7_Electronic_Energy_ev	-12391.51861
PM7_Dipole_Debye	0.7431
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	217.37
PM7_COSMO_Volue_cubic_ang	232.02
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	2.8864072722357395
OPENEYE_Name	8~{H}-cyclopenta[a]acenaphthylene
SMILES	c1cc2cccc3c2c(c1)C4=CCC=C34
Canonical_SMILES	C1C=C2C(=C1)c1c3c2cccc3ccc1
InChI	1/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2
InChI_3D	1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2
AuxInfo	1/0/N:1,2,15,3,4,11,12,5,6,7,13,14,9,10,8/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:25nCCCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;s9d11;s10d12s13;s11s12;s1;s2;s3;s4;s5;s6;s11;s12;s15;s15;/rC:;3.5482,-.0055,0;.8823,-.5153,0;2.6611,-.514,0;.0052,1.0273,0;3.5486,1.0177,0;1.7801,-.0049,0;1.7805,1.0183,0;.8926,1.5394,0;2.6619,1.5325,0;.9283,3.452,0;2.5906,3.452,0;1.2457,2.4749,0;2.2731,2.4749,0;1.7589,4.0575,0;-.4343,-.2478,0;3.9808,-.2563,0;.8794,-1.0153,0;2.6602,-1.014,0;-.4272,1.2784,0;3.982,1.2671,0;.4527,3.6061,0;3.0662,3.6063,0;1.4241,4.4288,0;2.0935,4.429,0;
Duplicates	ChEBI48519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48519.sdf