CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34482 (10995)

Formula C₂₀H₁₂O

MW 268.31

InChIKey CNQAYISXCZTDQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.4428

PSA 20.23

MR 89.675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.04594

PM7_Total_Energy_ev -2913.19664

PM7_Electronic_Energy_ev -20865.20793

PM7_Dipole_Debye 1.38965

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.746

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 274.71

PM7_COSMO_Volue_cubic_ang 311.48

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 7.746

PM7_Energy_Gap_ev 6.211

PM7_Global_Hardness_ev 3.1055

PM7_Global_Softness_ev 0.32200933827080985

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.776375

PM7_Electrophilicity_ev 3.4671132265335696

OPENEYE_Name benzo[a]pyren-7-ol

SMILES c1cc2ccc3cc4c(cccc4O)c5c3c2c(c1)cc5

Canonical_SMILES Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3

InChI 1/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H

InChI_3D 1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H

AuxInfo 1/0/N:1,2,3,4,5,10,6,8,7,9,11,12,13,14,15,16,17,20,18,19,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;d7;s2;;s3s6;d4s7;s8d11;s5;s9s15;s11d15;d12s13;s14d16s18;d10s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:6.0957,2.5573,0;.0015,1.0096,0;6.1038,1.5444,0;5.209,3.0555,0;.87,1.5131,0;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;1.743,1.0139,0;2.6098,1.5194,0;1.744,.0051,0;4.3489,1.5292,0;3.4835,1.0215,0;.8722,-.5039,0;.8745,-1.5039,0;6.5262,2.8116,0;-.4316,1.2595,0;6.5388,1.2979,0;5.2017,3.5554,0;.8685,2.0131,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;-.4332,-.2496,0;2.6181,-.9964,0;1.3081,-1.7529,0;

Duplicates ChEBI34482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34482.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	CNQAYISXCZTDQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.4428
PSA	20.23
MR	89.675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.04594
PM7_Total_Energy_ev	-2913.19664
PM7_Electronic_Energy_ev	-20865.20793
PM7_Dipole_Debye	1.38965
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.746
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	274.71
PM7_COSMO_Volue_cubic_ang	311.48
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	7.746
PM7_Energy_Gap_ev	6.211
PM7_Global_Hardness_ev	3.1055
PM7_Global_Softness_ev	0.32200933827080985
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.776375
PM7_Electrophilicity_ev	3.4671132265335696
OPENEYE_Name	benzo[a]pyren-7-ol
SMILES	c1cc2ccc3cc4c(cccc4O)c5c3c2c(c1)cc5
Canonical_SMILES	Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3
InChI	1/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H
InChI_3D	1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H
AuxInfo	1/0/N:1,2,3,4,5,10,6,8,7,9,11,12,13,14,15,16,17,20,18,19,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;d7;s2;;s3s6;d4s7;s8d11;s5;s9s15;s11d15;d12s13;s14d16s18;d10s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:6.0957,2.5573,0;.0015,1.0096,0;6.1038,1.5444,0;5.209,3.0555,0;.87,1.5131,0;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;1.743,1.0139,0;2.6098,1.5194,0;1.744,.0051,0;4.3489,1.5292,0;3.4835,1.0215,0;.8722,-.5039,0;.8745,-1.5039,0;6.5262,2.8116,0;-.4316,1.2595,0;6.5388,1.2979,0;5.2017,3.5554,0;.8685,2.0131,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;-.4332,-.2496,0;2.6181,-.9964,0;1.3081,-1.7529,0;
Duplicates	ChEBI34482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34482.sdf