CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34093 (10664)

Formula C₁₆H₁₀O

MW 218.25

InChIKey BIJNHUAPTJVVNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 30

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 3.53

logP 4.2896

PSA 20.23

MR 72.169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.88151

PM7_Total_Energy_ev -2395.11261

PM7_Electronic_Energy_ev -15462.69067

PM7_Dipole_Debye 1.7242

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.894

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 230.56

PM7_COSMO_Volue_cubic_ang 254.91

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 7.894

PM7_Energy_Gap_ev 6.622

PM7_Global_Hardness_ev 3.311

PM7_Global_Softness_ev 0.30202355783751134

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.82775

PM7_Electrophilicity_ev 3.171834642102084

OPENEYE_Name pyren-1-ol

SMILES c1cc2ccc3ccc(c4c3c2c(c1)cc4)O

Canonical_SMILES Oc1ccc2c3c1ccc1c3c(cc2)ccc1

InChI 1/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

InChI_3D 1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,16,14,15,17/rA:27nCCCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;d4;;d6;;d8;s2s4;d3s6;s5s8;s7;d10s11;d12s13s14;s9d13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;4.5588,.8573,0;5.0676,1.7182,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;5.5564,-.0385,0;4.822,2.1537,0;

Duplicates ChEBI34093

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34093.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34093.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34093.sdf

Formula	C₁₆H₁₀O
MW	218.25
InChIKey	BIJNHUAPTJVVNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	30
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	3.53
logP	4.2896
PSA	20.23
MR	72.169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.88151
PM7_Total_Energy_ev	-2395.11261
PM7_Electronic_Energy_ev	-15462.69067
PM7_Dipole_Debye	1.7242
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.894
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	230.56
PM7_COSMO_Volue_cubic_ang	254.91
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	7.894
PM7_Energy_Gap_ev	6.622
PM7_Global_Hardness_ev	3.311
PM7_Global_Softness_ev	0.30202355783751134
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.82775
PM7_Electrophilicity_ev	3.171834642102084
OPENEYE_Name	pyren-1-ol
SMILES	c1cc2ccc3ccc(c4c3c2c(c1)cc4)O
Canonical_SMILES	Oc1ccc2c3c1ccc1c3c(cc2)ccc1
InChI	1/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
InChI_3D	1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,16,14,15,17/rA:27nCCCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;d4;;d6;;d8;s2s4;d3s6;s5s8;s7;d10s11;d12s13s14;s9d13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;4.5588,.8573,0;5.0676,1.7182,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;5.5564,-.0385,0;4.822,2.1537,0;
Duplicates	ChEBI34093
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34093.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34093.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34093.sdf