CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181855 (97243)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey IQOUQPBWTJSPDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.4866

PSA 36.92

MR 85.664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.27452

PM7_Total_Energy_ev -3660.7194

PM7_Electronic_Energy_ev -27174.91059

PM7_Dipole_Debye 3.68893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 321.98

PM7_COSMO_Volue_cubic_ang 363.16

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.143002110228401

OPENEYE_Name 2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene

SMILES c1c-2c(cc(c1OC)OC)CCc3c2c(cc(c3)OC)OC

Canonical_SMILES COc1cc2CCc3c(c2c(c1)OC)cc(c(c3)OC)OC

InChI 1/C18H20O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h7-10H,5-6H2,1-4H3

InChI_3D 1S/C18H20O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h7-10H,5-6H2,1-4H3

AuxInfo 1/0/N:16,17,15,18,13,14,3,2,4,1,7,8,10,5,11,9,12,6,20,21,19,22/rA:42nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s7;s8s13;;;;;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:3.5212,-.8973,0;4.5383,.8534,0;.5098,.866,0;.4981,-.8737,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.0288,1.7326,0;2.0203,1.7335,0;4.5256,-2.6349,0;-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;3.2694,-1.3293,0;4.7889,1.2861,0;.2628,1.3007,0;.2453,-1.3051,0;2.9435,2.2253,0;3.4995,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;4.0937,-2.3831,0;4.9576,-2.8867,0;4.2739,-3.0669,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;1.0666,-2.3616,0;1.9305,-2.8652,0;1.2468,-3.0454,0;

Duplicates ChEBI181855

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181855.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	IQOUQPBWTJSPDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.4866
PSA	36.92
MR	85.664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.27452
PM7_Total_Energy_ev	-3660.7194
PM7_Electronic_Energy_ev	-27174.91059
PM7_Dipole_Debye	3.68893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	321.98
PM7_COSMO_Volue_cubic_ang	363.16
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.143002110228401
OPENEYE_Name	2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene
SMILES	c1c-2c(cc(c1OC)OC)CCc3c2c(cc(c3)OC)OC
Canonical_SMILES	COc1cc2CCc3c(c2c(c1)OC)cc(c(c3)OC)OC
InChI	1/C18H20O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h7-10H,5-6H2,1-4H3
InChI_3D	1S/C18H20O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h7-10H,5-6H2,1-4H3
AuxInfo	1/0/N:16,17,15,18,13,14,3,2,4,1,7,8,10,5,11,9,12,6,20,21,19,22/rA:42nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s7;s8s13;;;;;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:3.5212,-.8973,0;4.5383,.8534,0;.5098,.866,0;.4981,-.8737,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.0288,1.7326,0;2.0203,1.7335,0;4.5256,-2.6349,0;-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;3.2694,-1.3293,0;4.7889,1.2861,0;.2628,1.3007,0;.2453,-1.3051,0;2.9435,2.2253,0;3.4995,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;4.0937,-2.3831,0;4.9576,-2.8867,0;4.2739,-3.0669,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;1.0666,-2.3616,0;1.9305,-2.8652,0;1.2468,-3.0454,0;
Duplicates	ChEBI181855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181855.sdf