CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35299 (11503)

Formula C₂₂H₁₄

MW 278.35

InChIKey LHRCREOYAASXPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 40

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 7.39

logP 6.2994

PSA 0

MR 96.466

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.90761

PM7_Total_Energy_ev -2890.28916

PM7_Electronic_Energy_ev -21338.79065

PM7_Dipole_Debye 0.001

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 299.49

PM7_COSMO_Volue_cubic_ang 336.57

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 3.2294656609195402

OPENEYE_Name naphtho[1,2-b]phenanthrene

SMILES c1ccc2c(c1)ccc3c2cc4ccc5ccccc5c4c3

Canonical_SMILES c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4

InChI 1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

InChI_3D 1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d5s9;d6s10;s11s14;s12d13;d7s15;d8s16;s13d17s19;d14s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6.9774,4.0729,0;.8815,-.5093,0;6.098,4.5685,0;.0015,1.0204,0;6.984,3.0677,0;1.7652,.0006,0;5.2362,4.0581,0;.876,2.5375,0;6.1305,1.544,0;1.7476,3.047,0;5.2553,1.0344,0;3.5054,1.0278,0;3.5004,3.0482,0;.8793,1.5294,0;6.1186,2.5602,0;2.6311,2.5425,0;4.3782,1.5364,0;1.7571,1.0226,0;5.2451,3.0582,0;2.6311,1.5313,0;4.3756,2.5493,0;-.4332,-.2496,0;7.4083,4.3266,0;.8814,-1.0093,0;6.0926,5.0685,0;-.4316,1.2703,0;7.4187,2.8206,0;2.1992,-.2477,0;4.8007,4.3038,0;.4419,2.7856,0;6.5654,1.2973,0;1.7451,3.547,0;5.2572,.5344,0;3.5067,.5278,0;3.4982,3.5482,0;

Duplicates ChEBI35299

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35299.sdf

Formula	C₂₂H₁₄
MW	278.35
InChIKey	LHRCREOYAASXPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	40
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	7.39
logP	6.2994
PSA	0
MR	96.466
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.90761
PM7_Total_Energy_ev	-2890.28916
PM7_Electronic_Energy_ev	-21338.79065
PM7_Dipole_Debye	0.001
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	299.49
PM7_COSMO_Volue_cubic_ang	336.57
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	3.2294656609195402
OPENEYE_Name	naphtho[1,2-b]phenanthrene
SMILES	c1ccc2c(c1)ccc3c2cc4ccc5ccccc5c4c3
Canonical_SMILES	c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4
InChI	1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H
InChI_3D	1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d5s9;d6s10;s11s14;s12d13;d7s15;d8s16;s13d17s19;d14s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6.9774,4.0729,0;.8815,-.5093,0;6.098,4.5685,0;.0015,1.0204,0;6.984,3.0677,0;1.7652,.0006,0;5.2362,4.0581,0;.876,2.5375,0;6.1305,1.544,0;1.7476,3.047,0;5.2553,1.0344,0;3.5054,1.0278,0;3.5004,3.0482,0;.8793,1.5294,0;6.1186,2.5602,0;2.6311,2.5425,0;4.3782,1.5364,0;1.7571,1.0226,0;5.2451,3.0582,0;2.6311,1.5313,0;4.3756,2.5493,0;-.4332,-.2496,0;7.4083,4.3266,0;.8814,-1.0093,0;6.0926,5.0685,0;-.4316,1.2703,0;7.4187,2.8206,0;2.1992,-.2477,0;4.8007,4.3038,0;.4419,2.7856,0;6.5654,1.2973,0;1.7451,3.547,0;5.2572,.5344,0;3.5067,.5278,0;3.4982,3.5482,0;
Duplicates	ChEBI35299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35299.sdf