CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189881 (103994)

Formula C₂₀H₁₄O₂

MW 286.33

InChIKey PPTXVXKCQZKFBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.0712

PSA 40.46

MR 90.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.71706

PM7_Total_Energy_ev -3235.1721

PM7_Electronic_Energy_ev -23953.36613

PM7_Dipole_Debye 0.72183

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 294.36

PM7_COSMO_Volue_cubic_ang 341.72

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.6771684577308843

OPENEYE_Name 1-(2-hydroxy-1-naphthyl)naphthalen-2-ol

SMILES c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3O)O

Canonical_SMILES Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2

InChI 1/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H

InChI_3D 1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;/rC:;5.1977,4.7748,0;0,1.0057,0;5.1977,3.7691,0;.8679,-.4978,0;4.3298,5.2726,0;.8679,1.5135,0;4.3298,3.2613,0;2.6038,-.4989,0;2.5939,5.2737,0;3.4748,.0022,0;1.7229,4.7726,0;1.7371,0,0;3.4606,4.7748,0;1.7358,1.0057,0;3.4619,3.7691,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;1.7242,3.7669,0;4.3394,1.5081,0;.8583,3.2667,0;-.4327,-.2506,0;5.6304,5.0254,0;-.4337,1.2544,0;5.6315,3.5203,0;.8677,-.9978,0;4.33,5.7726,0;.8679,2.0135,0;4.3298,2.7613,0;2.6037,-.9989,0;2.594,5.7737,0;3.9078,-.2478,0;1.2899,5.0226,0;4.7725,1.2583,0;.4253,3.5165,0;

Duplicates ChEBI189881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189881.sdf

Formula	C₂₀H₁₄O₂
MW	286.33
InChIKey	PPTXVXKCQZKFBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.0712
PSA	40.46
MR	90.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.71706
PM7_Total_Energy_ev	-3235.1721
PM7_Electronic_Energy_ev	-23953.36613
PM7_Dipole_Debye	0.72183
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	294.36
PM7_COSMO_Volue_cubic_ang	341.72
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.6771684577308843
OPENEYE_Name	1-(2-hydroxy-1-naphthyl)naphthalen-2-ol
SMILES	c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3O)O
Canonical_SMILES	Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2
InChI	1/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
InChI_3D	1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;/rC:;5.1977,4.7748,0;0,1.0057,0;5.1977,3.7691,0;.8679,-.4978,0;4.3298,5.2726,0;.8679,1.5135,0;4.3298,3.2613,0;2.6038,-.4989,0;2.5939,5.2737,0;3.4748,.0022,0;1.7229,4.7726,0;1.7371,0,0;3.4606,4.7748,0;1.7358,1.0057,0;3.4619,3.7691,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;1.7242,3.7669,0;4.3394,1.5081,0;.8583,3.2667,0;-.4327,-.2506,0;5.6304,5.0254,0;-.4337,1.2544,0;5.6315,3.5203,0;.8677,-.9978,0;4.33,5.7726,0;.8679,2.0135,0;4.3298,2.7613,0;2.6037,-.9989,0;2.594,5.7737,0;3.9078,-.2478,0;1.2899,5.0226,0;4.7725,1.2583,0;.4253,3.5165,0;
Duplicates	ChEBI189881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189881.sdf