CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50720 (14516)

Formula C₁₁H₁₀

MW 142.2

InChIKey QIMMUPPBPVKWKM-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 32.69963

PM7_Total_Energy_ev -1485.86151

PM7_Electronic_Energy_ev -8070.31101

PM7_Dipole_Debye 0.64923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 184.16

PM7_COSMO_Volue_cubic_ang 185.55

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.7061345911553483

OPENEYE_Name 2-methylnaphthalene

SMILES c1ccc2cc(ccc2c1)C

Canonical_SMILES Cc1ccc2c(c1)cccc2

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

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

AuxInfo 1/0/N:11,1,2,3,4,6,5,7,10,8,9/rA:21nCCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;

Duplicates ChEBI50720

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50720.sdf

Formula	C₁₁H₁₀
MW	142.2
InChIKey	QIMMUPPBPVKWKM-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	32.69963
PM7_Total_Energy_ev	-1485.86151
PM7_Electronic_Energy_ev	-8070.31101
PM7_Dipole_Debye	0.64923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	184.16
PM7_COSMO_Volue_cubic_ang	185.55
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.7061345911553483
OPENEYE_Name	2-methylnaphthalene
SMILES	c1ccc2cc(ccc2c1)C
Canonical_SMILES	Cc1ccc2c(c1)cccc2
InChI	1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
InChI_3D	1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
AuxInfo	1/0/N:11,1,2,3,4,6,5,7,10,8,9/rA:21nCCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;
Duplicates	ChEBI50720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50720.sdf