CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6540 (2886)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey HCZUQCKKYRIEGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.175

PSA 38.69

MR 74.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.32276

PM7_Total_Energy_ev -3066.33326

PM7_Electronic_Energy_ev -21354.63961

PM7_Dipole_Debye 1.77308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 272.83

PM7_COSMO_Volue_cubic_ang 306.09

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.203475788701394

OPENEYE_Name 5,7-dimethoxy-9,10-dihydrophenanthren-4-ol

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

Canonical_SMILES COc1cc(OC)c2c(c1)CCc1c2c(O)ccc1

InChI 1/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3

InChI_3D 1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,13,14,4,5,8,9,11,10,12,6,7,17,18,19/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d6;d4s7;d3s6;s4d5;s5d7;s8;s9s13;;;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s16;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;6.5446,.833,0;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;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;1.7504,-2.1815,0;

Duplicates ChEBI6540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6540.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	HCZUQCKKYRIEGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.175
PSA	38.69
MR	74.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.32276
PM7_Total_Energy_ev	-3066.33326
PM7_Electronic_Energy_ev	-21354.63961
PM7_Dipole_Debye	1.77308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	272.83
PM7_COSMO_Volue_cubic_ang	306.09
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.203475788701394
OPENEYE_Name	5,7-dimethoxy-9,10-dihydrophenanthren-4-ol
SMILES	c1cc2c(c(c1)O)-c3c(cc(cc3OC)OC)CC2
Canonical_SMILES	COc1cc(OC)c2c(c1)CCc1c2c(O)ccc1
InChI	1/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3
InChI_3D	1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,13,14,4,5,8,9,11,10,12,6,7,17,18,19/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d6;d4s7;d3s6;s4d5;s5d7;s8;s9s13;;;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s16;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;6.5446,.833,0;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;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;1.7504,-2.1815,0;
Duplicates	ChEBI6540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6540.sdf