CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35860 (11659)

Formula C₁₅H₁₂

MW 192.26

InChIKey DOWJXOHBNXRUOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

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 1

XLogP3 0

XLogP 5.2

logP 4.3014

PSA 0

MR 66.42

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.46059

PM7_Total_Energy_ev -2004.04926

PM7_Electronic_Energy_ev -12694.82427

PM7_Dipole_Debye 0.6792

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 226.15

PM7_COSMO_Volue_cubic_ang 245.14

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.774643121830711

OPENEYE_Name 1-methylphenanthrene

SMILES c1ccc2c(c1)ccc3c2cccc3C

Canonical_SMILES Cc1cccc2c1ccc1c2cccc1

InChI 1/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3

InChI_3D 1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3

AuxInfo 1/0/N:15,1,2,3,9,4,5,6,7,8,14,10,13,11,12/rA:27nCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;5.0394,1.7188,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;5.4721,1.4682,0;4.6067,1.9693,0;5.29,2.1515,0;

Duplicates ChEBI35860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35860.sdf

Formula	C₁₅H₁₂
MW	192.26
InChIKey	DOWJXOHBNXRUOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
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	1
XLogP3	0
XLogP	5.2
logP	4.3014
PSA	0
MR	66.42
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.46059
PM7_Total_Energy_ev	-2004.04926
PM7_Electronic_Energy_ev	-12694.82427
PM7_Dipole_Debye	0.6792
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	226.15
PM7_COSMO_Volue_cubic_ang	245.14
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.774643121830711
OPENEYE_Name	1-methylphenanthrene
SMILES	c1ccc2c(c1)ccc3c2cccc3C
Canonical_SMILES	Cc1cccc2c1ccc1c2cccc1
InChI	1/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3
InChI_3D	1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3
AuxInfo	1/0/N:15,1,2,3,9,4,5,6,7,8,14,10,13,11,12/rA:27nCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;5.0394,1.7188,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;5.4721,1.4682,0;4.6067,1.9693,0;5.29,2.1515,0;
Duplicates	ChEBI35860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35860.sdf