CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7779 (3468)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey HOVUVTNDNLNINP-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 -80.99044

PM7_Total_Energy_ev -3066.59815

PM7_Electronic_Energy_ev -20922.01306

PM7_Dipole_Debye 2.73934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 276.6

PM7_COSMO_Volue_cubic_ang 305.57

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.203725424868566

OPENEYE_Name 5,7-dimethoxy-9,10-dihydrophenanthren-2-ol

SMILES c1cc(cc2c1-c3c(cc(cc3OC)OC)CC2)O

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

InChI 1/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3

InChI_3D 1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3

AuxInfo 1/0/N:15,16,13,14,2,1,3,4,5,8,9,10,11,6,12,7,17,18,19/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s6;s3d6;d4s7;s2d3;s4d5;s5d7;s8;s9s13;;;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s16;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;3.514,-2.6293,0;-1,.007,0;6.0414,-.0312,0;3.0176,-1.7612,0;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;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;-1.253,-.4243,0;

Duplicates ChEBI7779

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7779.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	HOVUVTNDNLNINP-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	-80.99044
PM7_Total_Energy_ev	-3066.59815
PM7_Electronic_Energy_ev	-20922.01306
PM7_Dipole_Debye	2.73934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	276.6
PM7_COSMO_Volue_cubic_ang	305.57
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.203725424868566
OPENEYE_Name	5,7-dimethoxy-9,10-dihydrophenanthren-2-ol
SMILES	c1cc(cc2c1-c3c(cc(cc3OC)OC)CC2)O
Canonical_SMILES	COc1cc(OC)c2c(c1)CCc1c2ccc(c1)O
InChI	1/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3
InChI_3D	1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3
AuxInfo	1/0/N:15,16,13,14,2,1,3,4,5,8,9,10,11,6,12,7,17,18,19/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s6;s3d6;d4s7;s2d3;s4d5;s5d7;s8;s9s13;;;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s16;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;3.514,-2.6293,0;-1,.007,0;6.0414,-.0312,0;3.0176,-1.7612,0;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;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;-1.253,-.4243,0;
Duplicates	ChEBI7779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7779.sdf