CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5726 (2460)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey UZIPEBBTICXJHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.872

PSA 49.69

MR 70.234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.41252

PM7_Total_Energy_ev -2916.82248

PM7_Electronic_Energy_ev -19538.81003

PM7_Dipole_Debye 3.16912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 253.55

PM7_COSMO_Volue_cubic_ang 284.54

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.323272470545366

OPENEYE_Name 4-methoxy-9,10-dihydrophenanthrene-2,5-diol

SMILES c1cc2c(c(c1)O)-c3c(cc(cc3OC)O)CC2

Canonical_SMILES COc1cc(O)cc2c1c1c(O)cccc1CC2

InChI 1/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3

InChI_3D 1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3

AuxInfo 1/0/N:15,1,2,3,13,14,4,5,8,9,11,10,12,6,7,17,16,18/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d6;d4s7;d3s6;s4d5;s5d7;s8;s9s13;;s10;s11;s12s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s17;/rC:;.5098,.866,0;.4981,-.8737,0;4.5383,.8534,0;4.5328,-.9029,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;3.514,-2.6293,0;2.0022,-1.7495,0;6.0414,-.0312,0;3.0176,-1.7612,0;-.5,.0035,0;.2628,1.3007,0;.2453,-1.3051,0;4.7889,1.2861,0;4.781,-1.3369,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;1.7504,-2.1815,0;6.293,.4009,0;

Duplicates ChEBI5726

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5726.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	UZIPEBBTICXJHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.872
PSA	49.69
MR	70.234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.41252
PM7_Total_Energy_ev	-2916.82248
PM7_Electronic_Energy_ev	-19538.81003
PM7_Dipole_Debye	3.16912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	253.55
PM7_COSMO_Volue_cubic_ang	284.54
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.323272470545366
OPENEYE_Name	4-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILES	c1cc2c(c(c1)O)-c3c(cc(cc3OC)O)CC2
Canonical_SMILES	COc1cc(O)cc2c1c1c(O)cccc1CC2
InChI	1/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3
InChI_3D	1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3
AuxInfo	1/0/N:15,1,2,3,13,14,4,5,8,9,11,10,12,6,7,17,16,18/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d6;d4s7;d3s6;s4d5;s5d7;s8;s9s13;;s10;s11;s12s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s17;/rC:;.5098,.866,0;.4981,-.8737,0;4.5383,.8534,0;4.5328,-.9029,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;3.514,-2.6293,0;2.0022,-1.7495,0;6.0414,-.0312,0;3.0176,-1.7612,0;-.5,.0035,0;.2628,1.3007,0;.2453,-1.3051,0;4.7889,1.2861,0;4.781,-1.3369,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;1.7504,-2.1815,0;6.293,.4009,0;
Duplicates	ChEBI5726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5726.sdf