CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2996 (962)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey KGYHMWVRKYFQQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.7244

PSA 47.92

MR 82.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.30805

PM7_Total_Energy_ev -3483.70564

PM7_Electronic_Energy_ev -24244.70983

PM7_Dipole_Debye 3.46747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 298.81

PM7_COSMO_Volue_cubic_ang 332.1

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 2.8420651105651107

OPENEYE_Name 2,5,7-trimethoxyphenanthren-3-ol

SMILES c1cc2cc(c(cc2c3c1cc(cc3OC)OC)O)OC

Canonical_SMILES COc1cc(OC)c2c(c1)ccc1c2cc(O)c(c1)OC

InChI 1/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3

InChI_3D 1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3

AuxInfo 1/0/N:15,16,17,2,1,3,4,6,5,8,7,11,9,12,13,14,10,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2d4;d5s8;s7s9;s3d6;s5;s4d12;s6d10;;;;s12;s11s15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;3.5212,-.8973,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0078,-.0133,0;;4.5328,-.9029,0;5.0414,-.0275,0;1.5058,-.8814,0;-1.506,-.8556,0;6.5446,.833,0;1.4986,-2.6134,0;5.0292,-1.771,0;-1,.007,0;6.0414,-.0312,0;2.0022,-1.7495,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;4.7889,1.2861,0;3.2694,-1.3293,0;.2453,-1.3051,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.9767,.5814,0;6.1125,1.0846,0;6.7962,1.265,0;1.9305,-2.8652,0;1.0666,-2.3616,0;1.2468,-3.0454,0;5.5292,-1.773,0;

Duplicates ChEBI2996

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2996.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	KGYHMWVRKYFQQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.7244
PSA	47.92
MR	82.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.30805
PM7_Total_Energy_ev	-3483.70564
PM7_Electronic_Energy_ev	-24244.70983
PM7_Dipole_Debye	3.46747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	298.81
PM7_COSMO_Volue_cubic_ang	332.1
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	2.8420651105651107
OPENEYE_Name	2,5,7-trimethoxyphenanthren-3-ol
SMILES	c1cc2cc(c(cc2c3c1cc(cc3OC)OC)O)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)ccc1c2cc(O)c(c1)OC
InChI	1/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
InChI_3D	1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
AuxInfo	1/0/N:15,16,17,2,1,3,4,6,5,8,7,11,9,12,13,14,10,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2d4;d5s8;s7s9;s3d6;s5;s4d12;s6d10;;;;s12;s11s15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;3.5212,-.8973,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0078,-.0133,0;;4.5328,-.9029,0;5.0414,-.0275,0;1.5058,-.8814,0;-1.506,-.8556,0;6.5446,.833,0;1.4986,-2.6134,0;5.0292,-1.771,0;-1,.007,0;6.0414,-.0312,0;2.0022,-1.7495,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;4.7889,1.2861,0;3.2694,-1.3293,0;.2453,-1.3051,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.9767,.5814,0;6.1125,1.0846,0;6.7962,1.265,0;1.9305,-2.8652,0;1.0666,-2.3616,0;1.2468,-3.0454,0;5.5292,-1.773,0;
Duplicates	ChEBI2996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2996.sdf