CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190743_s0 (104641)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey NJSWAMFGWCSXPA-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.54

logP 2.5312

PSA 138.45

MR 97.8646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.88198

PM7_Total_Energy_ev -4793.67384

PM7_Electronic_Energy_ev -39594.78048

PM7_Dipole_Debye 4.99578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 339.23

PM7_COSMO_Volue_cubic_ang 425.39

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.459654326595503

OPENEYE_Name (1~{S},2~{S},6~{R})-6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-6-hydroxy-4-methyl-cyclohex-3-ene-1-carboxylic acid

SMILES c1cc(c(c(c1)O)C2C=C(CC(C2C(=O)O)(c3ccc(cc3O)O)O)C)O

Canonical_SMILES CC1=C[C@H](c2c(O)cccc2O)[C@@H]([C@@](C1)(O)c1ccc(cc1O)O)C(=O)O

InChI 1/C20H20O7/c1-10-7-12(17-14(22)3-2-4-15(17)23)18(19(25)26)20(27,9-10)13-6-5-11(21)8-16(13)24/h2-8,12,18,21-24,27H,9H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H20O7/c1-10-7-12(17-14(22)3-2-4-15(17)23)18(19(25)26)20(27,9-10)13-6-5-11(21)8-16(13)24/h2-8,12,18,21-24,27H,9H2,1H3,(H,25,26)/t12-,18-,20+/m1/s1

AuxInfo 1/1/N:20,1,3,4,5,2,13,6,16,14,9,17,7,10,11,12,8,18,15,19,22,23,24,25,21,26,27/E:(3,4)(14,15)(22,23)(25,26)/F:20,1,3,4,5,2,13,6,16,14,9,17,7,10,11,12,8,18,15,19,22,23,24,25,26,21,27/E:(3,4)(14,15)(22,23)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s5d6;s3d8;d4s8;s6d7;;d13;;s14;s8s13;s15s17;s7s16s18;s14;d15;s9;s10;s11;s12;s15;s19;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s20;s20;s20;s22;s23;s24;s25;s26;s27;/rC:-.8675,.4975,0;5.8392,4.654,0;;-.8675,1.5027,0;6.4813,5.4207,0;5.1543,6.5386,0;4.8496,4.8305,0;.8675,1.5027,0;6.1439,6.3621,0;.8675,.4975,0;0,2.0104,0;4.5022,5.7737,0;1.7458,3.1418,0;2.0861,4.0822,0;4.3597,2.3683,0;3.0762,4.2557,0;2.3856,2.3732,0;3.3757,2.5468,0;3.726,3.4889,0;1.443,4.8479,0;5.0062,3.1311,0;6.7893,7.1259,0;1.7328,-.0038,0;0,3.0104,0;3.5177,5.9493,0;4.697,1.4269,0;5.239,2.6094,0;-1.3001,.2469,0;6.01,4.1841,0;0,-.5,0;-1.3012,1.7514,0;6.9736,5.3329,0;4.9856,7.0093,0;1.2533,3.0555,0;2.9047,4.7254,0;3.5085,4.507,0;2.5557,1.903,0;3.3742,2.0468,0;1.0601,4.5264,0;1.8258,5.1695,0;1.1214,5.2308,0;6.6199,7.5963,0;2.1662,.2456,0;-.433,3.2604,0;3.3476,6.4195,0;5.189,1.3376,0;5.2375,2.1094,0;

Duplicates ChEBI190743_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190743_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190743_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190743_s0.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	NJSWAMFGWCSXPA-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.54
logP	2.5312
PSA	138.45
MR	97.8646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.88198
PM7_Total_Energy_ev	-4793.67384
PM7_Electronic_Energy_ev	-39594.78048
PM7_Dipole_Debye	4.99578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	339.23
PM7_COSMO_Volue_cubic_ang	425.39
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.459654326595503
OPENEYE_Name	(1~{S},2~{S},6~{R})-6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-6-hydroxy-4-methyl-cyclohex-3-ene-1-carboxylic acid
SMILES	c1cc(c(c(c1)O)C2C=C(CC(C2C(=O)O)(c3ccc(cc3O)O)O)C)O
Canonical_SMILES	CC1=C[C@H](c2c(O)cccc2O)[C@@H]([C@@](C1)(O)c1ccc(cc1O)O)C(=O)O
InChI	1/C20H20O7/c1-10-7-12(17-14(22)3-2-4-15(17)23)18(19(25)26)20(27,9-10)13-6-5-11(21)8-16(13)24/h2-8,12,18,21-24,27H,9H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H20O7/c1-10-7-12(17-14(22)3-2-4-15(17)23)18(19(25)26)20(27,9-10)13-6-5-11(21)8-16(13)24/h2-8,12,18,21-24,27H,9H2,1H3,(H,25,26)/t12-,18-,20+/m1/s1
AuxInfo	1/1/N:20,1,3,4,5,2,13,6,16,14,9,17,7,10,11,12,8,18,15,19,22,23,24,25,21,26,27/E:(3,4)(14,15)(22,23)(25,26)/F:20,1,3,4,5,2,13,6,16,14,9,17,7,10,11,12,8,18,15,19,22,23,24,25,26,21,27/E:(3,4)(14,15)(22,23)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s5d6;s3d8;d4s8;s6d7;;d13;;s14;s8s13;s15s17;s7s16s18;s14;d15;s9;s10;s11;s12;s15;s19;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s20;s20;s20;s22;s23;s24;s25;s26;s27;/rC:-.8675,.4975,0;5.8392,4.654,0;;-.8675,1.5027,0;6.4813,5.4207,0;5.1543,6.5386,0;4.8496,4.8305,0;.8675,1.5027,0;6.1439,6.3621,0;.8675,.4975,0;0,2.0104,0;4.5022,5.7737,0;1.7458,3.1418,0;2.0861,4.0822,0;4.3597,2.3683,0;3.0762,4.2557,0;2.3856,2.3732,0;3.3757,2.5468,0;3.726,3.4889,0;1.443,4.8479,0;5.0062,3.1311,0;6.7893,7.1259,0;1.7328,-.0038,0;0,3.0104,0;3.5177,5.9493,0;4.697,1.4269,0;5.239,2.6094,0;-1.3001,.2469,0;6.01,4.1841,0;0,-.5,0;-1.3012,1.7514,0;6.9736,5.3329,0;4.9856,7.0093,0;1.2533,3.0555,0;2.9047,4.7254,0;3.5085,4.507,0;2.5557,1.903,0;3.3742,2.0468,0;1.0601,4.5264,0;1.8258,5.1695,0;1.1214,5.2308,0;6.6199,7.5963,0;2.1662,.2456,0;-.433,3.2604,0;3.3476,6.4195,0;5.189,1.3376,0;5.2375,2.1094,0;
Duplicates	ChEBI190743_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190743_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190743_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190743_s0.sdf