CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112094_s0 (13230)

Formula C₁₉H₂₆O₇

MW 366.41

InChIKey VWFBOBPUOVYOOB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.1357

PSA 116.45

MR 92.9332

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.89104

PM7_Total_Energy_ev -4752.09258

PM7_Electronic_Energy_ev -39077.10532

PM7_Dipole_Debye 3.13783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 357.76

PM7_COSMO_Volue_cubic_ang 432.52

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.3964688023684504

OPENEYE_Name 1-[4-methoxy-3-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]phenyl]cyclohexanecarboxylic acid

SMILES c1cc(c(cc1C2(CCCCC2)C(=O)O)C3C(C(C(CO3)O)O)O)OC

Canonical_SMILES COc1ccc(cc1[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C1(CCCCC1)C(=O)O

InChI 1/C19H26O7/c1-25-14-6-5-11(19(18(23)24)7-3-2-4-8-19)9-12(14)17-16(22)15(21)13(20)10-26-17/h5-6,9,13,15-17,20-22H,2-4,7-8,10H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H26O7/c1-25-14-6-5-11(19(18(23)24)7-3-2-4-8-19)9-12(14)17-16(22)15(21)13(20)10-26-17/h5-6,9,13,15-17,20-22H,2-4,7-8,10H2,1H3,(H,23,24)/t13-,15-,16+,17+/m0/s1

AuxInfo 1/1/N:19,8,9,10,1,2,11,12,3,13,4,5,15,6,17,16,14,7,18,23,25,24,20,22,26,21/E:(3,4)(7,8)(23,24)/F:19,8,9,10,1,2,11,12,3,13,4,5,15,6,17,16,14,7,18,23,25,24,22,20,26,21/E:(3,4)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s8;s9;s10;;s5;s13;s14;s15s16;s4s7s11s12;;d7;s13s14;s7;s15;s16;s17;s6s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s22;s23;s24;s25;/rC:1.898,4.3256,0;2.5434,3.555,0;.5678,3.2117,0;.9135,4.1501,0;1.2132,2.441,0;2.2043,2.6088,0;1.3029,6.3712,0;-2.1902,5.8389,0;-1.85,4.8985,0;-1.5504,6.6075,0;-.8599,4.725,0;-.5603,6.4339,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-.21,5.4918,0;3.8313,2.0148,0;2.1704,5.8738,0;0,2.0104,0;1.3,7.3712,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;2.8463,1.8421,0;2.0688,4.7956,0;3.0356,3.6428,0;.0752,3.1261,0;-2.5124,6.2213,0;-2.6232,5.5889,0;-2.3425,4.8122,0;-1.85,4.3985,0;-1.3803,7.0777,0;-1.9842,6.8562,0;-1.0314,4.2553,0;-.4276,4.4737,0;-.0683,6.5232,0;-.5618,6.9339,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;3.9176,1.5223,0;3.7449,2.5073,0;4.3238,2.1011,0;1.7322,7.6225,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;

Duplicates CHEMBL112094_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112094_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112094_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112094_s0.sdf

Formula	C₁₉H₂₆O₇
MW	366.41
InChIKey	VWFBOBPUOVYOOB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.1357
PSA	116.45
MR	92.9332
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.89104
PM7_Total_Energy_ev	-4752.09258
PM7_Electronic_Energy_ev	-39077.10532
PM7_Dipole_Debye	3.13783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	357.76
PM7_COSMO_Volue_cubic_ang	432.52
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.3964688023684504
OPENEYE_Name	1-[4-methoxy-3-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]phenyl]cyclohexanecarboxylic acid
SMILES	c1cc(c(cc1C2(CCCCC2)C(=O)O)C3C(C(C(CO3)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C1(CCCCC1)C(=O)O
InChI	1/C19H26O7/c1-25-14-6-5-11(19(18(23)24)7-3-2-4-8-19)9-12(14)17-16(22)15(21)13(20)10-26-17/h5-6,9,13,15-17,20-22H,2-4,7-8,10H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H26O7/c1-25-14-6-5-11(19(18(23)24)7-3-2-4-8-19)9-12(14)17-16(22)15(21)13(20)10-26-17/h5-6,9,13,15-17,20-22H,2-4,7-8,10H2,1H3,(H,23,24)/t13-,15-,16+,17+/m0/s1
AuxInfo	1/1/N:19,8,9,10,1,2,11,12,3,13,4,5,15,6,17,16,14,7,18,23,25,24,20,22,26,21/E:(3,4)(7,8)(23,24)/F:19,8,9,10,1,2,11,12,3,13,4,5,15,6,17,16,14,7,18,23,25,24,22,20,26,21/E:(3,4)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s8;s9;s10;;s5;s13;s14;s15s16;s4s7s11s12;;d7;s13s14;s7;s15;s16;s17;s6s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s22;s23;s24;s25;/rC:1.898,4.3256,0;2.5434,3.555,0;.5678,3.2117,0;.9135,4.1501,0;1.2132,2.441,0;2.2043,2.6088,0;1.3029,6.3712,0;-2.1902,5.8389,0;-1.85,4.8985,0;-1.5504,6.6075,0;-.8599,4.725,0;-.5603,6.4339,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-.21,5.4918,0;3.8313,2.0148,0;2.1704,5.8738,0;0,2.0104,0;1.3,7.3712,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;2.8463,1.8421,0;2.0688,4.7956,0;3.0356,3.6428,0;.0752,3.1261,0;-2.5124,6.2213,0;-2.6232,5.5889,0;-2.3425,4.8122,0;-1.85,4.3985,0;-1.3803,7.0777,0;-1.9842,6.8562,0;-1.0314,4.2553,0;-.4276,4.4737,0;-.0683,6.5232,0;-.5618,6.9339,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;3.9176,1.5223,0;3.7449,2.5073,0;4.3238,2.1011,0;1.7322,7.6225,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;
Duplicates	CHEMBL112094_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112094_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112094_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112094_s0.sdf