CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50717 (14515)

Formula C₁₁H₁₀

MW 142.2

InChIKey QPUYECUOLPXSFR-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 1

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 3.1482

PSA 0

MR 48.914

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.33127

PM7_Total_Energy_ev -1485.82645

PM7_Electronic_Energy_ev -8149.08181

PM7_Dipole_Debye 0.66229

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 182.04

PM7_COSMO_Volue_cubic_ang 186.35

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 2.665144083365007

OPENEYE_Name 1-methylnaphthalene

SMILES c1ccc2c(c1)cccc2C

Canonical_SMILES Cc1cccc2c1cccc2

InChI 1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

InChI_3D 1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

AuxInfo 1/0/N:11,1,2,3,7,4,6,5,10,8,9/rA:21nCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;2.5972,3.0124,0;

Duplicates ChEBI50717

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50717.sdf

Formula	C₁₁H₁₀
MW	142.2
InChIKey	QPUYECUOLPXSFR-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	1
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	3.1482
PSA	0
MR	48.914
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.33127
PM7_Total_Energy_ev	-1485.82645
PM7_Electronic_Energy_ev	-8149.08181
PM7_Dipole_Debye	0.66229
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	182.04
PM7_COSMO_Volue_cubic_ang	186.35
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	2.665144083365007
OPENEYE_Name	1-methylnaphthalene
SMILES	c1ccc2c(c1)cccc2C
Canonical_SMILES	Cc1cccc2c1cccc2
InChI	1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
InChI_3D	1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
AuxInfo	1/0/N:11,1,2,3,7,4,6,5,10,8,9/rA:21nCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;2.5972,3.0124,0;
Duplicates	ChEBI50717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50717.sdf