CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48388 (13966)

Formula C₁₇H₁₂

MW 216.28

InChIKey BZFTXMNGGSHPNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 32

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 1

XLogP3 0

XLogP 5.61

logP 2.9577

PSA 0

MR 74.441

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.25392

PM7_Total_Energy_ev -2248.77837

PM7_Electronic_Energy_ev -15065.75219

PM7_Dipole_Debye 0.78627

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 242.62

PM7_COSMO_Volue_cubic_ang 265.25

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.6937625750031917

OPENEYE_Name 2~{H}-cyclopenta[l]phenanthrene

SMILES c1ccc2c(c1)c3ccccc3c4=CCC=c24

Canonical_SMILES c1ccc2c(c1)c1ccccc1c1=CCC=c21

InChI 1/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2

InChI_3D 1S/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2

AuxInfo 1/0/N:1,2,3,4,17,5,6,7,8,13,14,9,10,11,12,15,16/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11d13;s12d14s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;/rC:;3.4983,-2.0124,0;.0016,1.0152,0;4.3708,-1.505,0;.8719,-.5045,0;2.628,-1.5092,0;.88,1.516,0;4.367,-.5035,0;1.7445,-.0045,0;2.6286,-.506,0;1.751,1.0068,0;3.5001,-.0049,0;2.62,2.5278,0;4.38,1.5116,0;2.6236,1.5132,0;3.5,1.0035,0;4.38,2.5278,0;-.4333,-.2495,0;3.4989,-2.5124,0;-.4305,1.2667,0;4.8047,-1.7535,0;.8708,-1.0045,0;2.1948,-1.7589,0;.8827,2.016,0;4.7993,-.2523,0;2.2658,2.8807,0;4.813,1.2616,0;4.38,3.0278,0;4.88,2.5278,0;

Duplicates ChEBI48388

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48388.sdf

Formula	C₁₇H₁₂
MW	216.28
InChIKey	BZFTXMNGGSHPNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	32
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	1
XLogP3	0
XLogP	5.61
logP	2.9577
PSA	0
MR	74.441
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.25392
PM7_Total_Energy_ev	-2248.77837
PM7_Electronic_Energy_ev	-15065.75219
PM7_Dipole_Debye	0.78627
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	242.62
PM7_COSMO_Volue_cubic_ang	265.25
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.6937625750031917
OPENEYE_Name	2~{H}-cyclopenta[l]phenanthrene
SMILES	c1ccc2c(c1)c3ccccc3c4=CCC=c24
Canonical_SMILES	c1ccc2c(c1)c1ccccc1c1=CCC=c21
InChI	1/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2
InChI_3D	1S/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2
AuxInfo	1/0/N:1,2,3,4,17,5,6,7,8,13,14,9,10,11,12,15,16/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11d13;s12d14s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;/rC:;3.4983,-2.0124,0;.0016,1.0152,0;4.3708,-1.505,0;.8719,-.5045,0;2.628,-1.5092,0;.88,1.516,0;4.367,-.5035,0;1.7445,-.0045,0;2.6286,-.506,0;1.751,1.0068,0;3.5001,-.0049,0;2.62,2.5278,0;4.38,1.5116,0;2.6236,1.5132,0;3.5,1.0035,0;4.38,2.5278,0;-.4333,-.2495,0;3.4989,-2.5124,0;-.4305,1.2667,0;4.8047,-1.7535,0;.8708,-1.0045,0;2.1948,-1.7589,0;.8827,2.016,0;4.7993,-.2523,0;2.2658,2.8807,0;4.813,1.2616,0;4.38,3.0278,0;4.88,2.5278,0;
Duplicates	ChEBI48388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48388.sdf