CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182539_s0 (97600)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey MUBLYIKZGKHTMF-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 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.4692

PSA 80.92

MR 86.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.31507

PM7_Total_Energy_ev -3662.12553

PM7_Electronic_Energy_ev -27407.56239

PM7_Dipole_Debye 3.62749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 310.06

PM7_COSMO_Volue_cubic_ang 361.7

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.2587723758200564

OPENEYE_Name (1~{S},2~{R},3~{S})-1-(3,4-dihydroxyphenyl)-2,3-dimethyl-tetralin-6,7-diol

SMILES c1cc(c(cc1C2c3cc(c(cc3CC(C2C)C)O)O)O)O

Canonical_SMILES C[C@@H]1[C@@H](C)Cc2c([C@@H]1c1ccc(c(c1)O)O)cc(c(c2)O)O

InChI 1/C18H20O4/c1-9-5-12-7-16(21)17(22)8-13(12)18(10(9)2)11-3-4-14(19)15(20)6-11/h3-4,6-10,18-22H,5H2,1-2H3

InChI_3D 1S/C18H20O4/c1-9-5-12-7-16(21)17(22)8-13(12)18(10(9)2)11-3-4-14(19)15(20)6-11/h3-4,6-10,18-22H,5H2,1-2H3/t9-,10+,18-/m0/s1

AuxInfo 1/0/N:17,18,1,2,13,3,4,5,15,16,6,7,8,9,10,11,12,14,19,20,21,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;s7;s6s8;s13;s14s15;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:.4868,2.6727,0;-.1623,3.4335,0;1.81,3.7951,0;.8679,-.4978,0;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;.1766,4.3799,0;1.1644,4.5655,0;;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0724,-1.6426,0;4.0722,2.6523,0;-.4725,5.1406,0;1.5015,5.5069,0;-.8653,-.5012,0;-.8675,1.5032,0;.3183,2.202,0;-.6541,3.3434,0;2.3022,3.883,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.922,1.8959,0;3.9672,.0892,0;3.966,.9214,0;4.5423,-1.4719,0;3.6024,-1.8133,0;4.2431,-2.1126,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;-.9642,5.0497,0;1.1781,5.8883,0;-.8646,-1.0012,0;-1.2998,1.2519,0;

Duplicates ChEBI182539_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182539_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182539_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182539_s0.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	MUBLYIKZGKHTMF-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	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.4692
PSA	80.92
MR	86.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.31507
PM7_Total_Energy_ev	-3662.12553
PM7_Electronic_Energy_ev	-27407.56239
PM7_Dipole_Debye	3.62749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	310.06
PM7_COSMO_Volue_cubic_ang	361.7
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.2587723758200564
OPENEYE_Name	(1~{S},2~{R},3~{S})-1-(3,4-dihydroxyphenyl)-2,3-dimethyl-tetralin-6,7-diol
SMILES	c1cc(c(cc1C2c3cc(c(cc3CC(C2C)C)O)O)O)O
Canonical_SMILES	C[C@@H]1[C@@H](C)Cc2c([C@@H]1c1ccc(c(c1)O)O)cc(c(c2)O)O
InChI	1/C18H20O4/c1-9-5-12-7-16(21)17(22)8-13(12)18(10(9)2)11-3-4-14(19)15(20)6-11/h3-4,6-10,18-22H,5H2,1-2H3
InChI_3D	1S/C18H20O4/c1-9-5-12-7-16(21)17(22)8-13(12)18(10(9)2)11-3-4-14(19)15(20)6-11/h3-4,6-10,18-22H,5H2,1-2H3/t9-,10+,18-/m0/s1
AuxInfo	1/0/N:17,18,1,2,13,3,4,5,15,16,6,7,8,9,10,11,12,14,19,20,21,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;s7;s6s8;s13;s14s15;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:.4868,2.6727,0;-.1623,3.4335,0;1.81,3.7951,0;.8679,-.4978,0;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;.1766,4.3799,0;1.1644,4.5655,0;;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0724,-1.6426,0;4.0722,2.6523,0;-.4725,5.1406,0;1.5015,5.5069,0;-.8653,-.5012,0;-.8675,1.5032,0;.3183,2.202,0;-.6541,3.3434,0;2.3022,3.883,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.922,1.8959,0;3.9672,.0892,0;3.966,.9214,0;4.5423,-1.4719,0;3.6024,-1.8133,0;4.2431,-2.1126,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;-.9642,5.0497,0;1.1781,5.8883,0;-.8646,-1.0012,0;-1.2998,1.2519,0;
Duplicates	ChEBI182539_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182539_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182539_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182539_s0.sdf