CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34562_s0 (11067)

Formula C₂₀H₁₄O₂

MW 286.33

InChIKey YDXRLMMGARHIIC-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.0051

PSA 40.46

MR 90.2196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.08906

PM7_Total_Energy_ev -3235.4365

PM7_Electronic_Energy_ev -23795.41928

PM7_Dipole_Debye 2.70427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 285.58

PM7_COSMO_Volue_cubic_ang 323.9

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 3.6549409791827294

OPENEYE_Name (7~{S},8~{R})-7,8-dihydrobenzo[a]pyrene-7,8-diol

SMILES c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C=CC(C4O)O

Canonical_SMILES O[C@@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2

InChI 1/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

InChI_3D 1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,17,18,8,9,10,11,15,12,16,20,13,14,19,22,21/rA:36cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s12;s8d15;s15;d17;s16;s18s19;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.743,1.0139,0;1.744,.0051,0;.87,1.5131,0;.0015,1.0096,0;.8722,-.5039,0;;1.5174,-1.2679,0;-.5997,-1.6441,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;2.6181,-.9964,0;.8685,2.0131,0;-.4316,1.2595,0;.5514,-.8874,0;-.4923,.0874,0;1.3479,-1.7383,0;-1.0921,-1.7305,0;

Duplicates ChEBI34562_s0;ChEBI81626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34562_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34562_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34562_s0.sdf

Formula	C₂₀H₁₄O₂
MW	286.33
InChIKey	YDXRLMMGARHIIC-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.0051
PSA	40.46
MR	90.2196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.08906
PM7_Total_Energy_ev	-3235.4365
PM7_Electronic_Energy_ev	-23795.41928
PM7_Dipole_Debye	2.70427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	285.58
PM7_COSMO_Volue_cubic_ang	323.9
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	3.6549409791827294
OPENEYE_Name	(7~{S},8~{R})-7,8-dihydrobenzo[a]pyrene-7,8-diol
SMILES	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C=CC(C4O)O
Canonical_SMILES	O[C@@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2
InChI	1/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H
InChI_3D	1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,17,18,8,9,10,11,15,12,16,20,13,14,19,22,21/rA:36cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s12;s8d15;s15;d17;s16;s18s19;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.743,1.0139,0;1.744,.0051,0;.87,1.5131,0;.0015,1.0096,0;.8722,-.5039,0;;1.5174,-1.2679,0;-.5997,-1.6441,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;2.6181,-.9964,0;.8685,2.0131,0;-.4316,1.2595,0;.5514,-.8874,0;-.4923,.0874,0;1.3479,-1.7383,0;-1.0921,-1.7305,0;
Duplicates	ChEBI34562_s0;ChEBI81626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34562_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34562_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34562_s0.sdf