CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28678 (8340)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey RDKDIPDDUFMMMT-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 -87.69165

PM7_Total_Energy_ev -2917.18282

PM7_Electronic_Energy_ev -18833.5024

PM7_Dipole_Debye 2.86042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 259.93

PM7_COSMO_Volue_cubic_ang 280.84

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.170139489194499

OPENEYE_Name 7-methoxy-9,10-dihydrophenanthrene-2,5-diol

SMILES c1cc(cc2c1-c3c(cc(cc3O)OC)CC2)O

Canonical_SMILES COc1cc(O)c2c(c1)CCc1c2ccc(c1)O

InChI 1/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3

InChI_3D 1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3

AuxInfo 1/0/N:15,13,14,2,1,3,4,5,8,9,10,11,6,12,7,16,17,18/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;s6;s3d6;d4s7;s2d3;s4d5;s5d7;s8;s9s13;;s10;s12;s11s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s17;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;4.5383,.8534,0;4.5328,-.9029,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;;5.0414,-.0275,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;6.5446,.833,0;-1,.007,0;3.0176,-1.7612,0;6.0414,-.0312,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;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;6.9767,.5814,0;6.1125,1.0846,0;6.7962,1.265,0;-1.253,-.4243,0;3.2658,-2.1953,0;

Duplicates ChEBI28678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28678.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	RDKDIPDDUFMMMT-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	-87.69165
PM7_Total_Energy_ev	-2917.18282
PM7_Electronic_Energy_ev	-18833.5024
PM7_Dipole_Debye	2.86042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	259.93
PM7_COSMO_Volue_cubic_ang	280.84
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.170139489194499
OPENEYE_Name	7-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILES	c1cc(cc2c1-c3c(cc(cc3O)OC)CC2)O
Canonical_SMILES	COc1cc(O)c2c(c1)CCc1c2ccc(c1)O
InChI	1/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3
InChI_3D	1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3
AuxInfo	1/0/N:15,13,14,2,1,3,4,5,8,9,10,11,6,12,7,16,17,18/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;s6;s3d6;d4s7;s2d3;s4d5;s5d7;s8;s9s13;;s10;s12;s11s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s17;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;4.5383,.8534,0;4.5328,-.9029,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;;5.0414,-.0275,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;6.5446,.833,0;-1,.007,0;3.0176,-1.7612,0;6.0414,-.0312,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;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;6.9767,.5814,0;6.1125,1.0846,0;6.7962,1.265,0;-1.253,-.4243,0;3.2658,-2.1953,0;
Duplicates	ChEBI28678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28678.sdf