CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197859 (2540765)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey VINRDBWIXZZBSP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.7827

PSA 93.06

MR 117.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.03162

PM7_Total_Energy_ev -5194.0952

PM7_Electronic_Energy_ev -47631.92818

PM7_Dipole_Debye 3.80177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 408.11

PM7_COSMO_Volue_cubic_ang 501.17

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.5843552408103845

OPENEYE_Name (3~{S})-3-[(2~{R},3~{S})-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)C(c2c3c(c4c(c2O)C(=O)C(C(O4)C)C)C=CC(O3)(C)C)CC(=O)O

Canonical_SMILES OC(=O)C[C@H](c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@H]([C@H](O2)C)C)c1ccccc1

InChI 1/C25H26O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-11,13-14,17,29H,12H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H26O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-11,13-14,17,29H,12H2,1-4H3,(H,26,27)/t13-,14+,17-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,13,14,24,17,18,8,6,25,16,9,7,15,12,10,11,19,27,31,26,30,28,29/E:(3,4)(6,7)(8,9)(26,27)/F:20,21,22,23,1,2,3,4,5,13,14,24,17,18,8,6,25,16,9,7,15,12,10,11,19,31,27,26,30,28,29/E:(3,4)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;d13;s7;;s15;s17;s14;s17;s18;s19;s19;s16;s8s9s24;d15;d16;s10s18;s11s19;s12;s16;s1;s2;s3;s4;s5;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s30;s31;/rC:-5.7609,6.542,0;-4.7609,6.5417,0;-6.2662,5.679,0;-4.2611,5.6695,0;-5.7664,4.8069,0;-3.0336,.0142,0;-1.5126,.8788,0;-4.7613,4.7977,0;-3.0211,1.761,0;-2.0212,.0035,0;-3.5316,.888,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-2.156,4.2738,0;;-.5086,-.8754,0;-5.0414,.0275,0;.7686,.6397,0;1.1337,-1.48,0;-6.3892,-1.0887,0;-6.3736,1.1623,0;-3.0236,3.7766,0;-3.8912,3.2794,0;-.002,1.7463,0;-1.2915,3.771,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.509,2.624,0;-2.1527,5.2738,0;-6.0095,6.9758,0;-4.5101,6.9742,0;-6.7662,5.6813,0;-3.7611,5.6694,0;-6.0191,4.3754,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;.3819,-.3227,0;-.5977,-1.3674,0;1.0885,.2554,0;1.1529,.9595,0;.4488,1.024,0;.9609,-1.9492,0;1.3064,-1.0107,0;1.6029,-1.6527,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-2.775,3.3427,0;-3.2722,4.2104,0;-4.325,3.0307,0;-1.009,2.6219,0;-1.7189,5.5224,0;

Duplicates CHEMBL5197859

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197859.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197859.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197859.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	VINRDBWIXZZBSP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.7827
PSA	93.06
MR	117.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.03162
PM7_Total_Energy_ev	-5194.0952
PM7_Electronic_Energy_ev	-47631.92818
PM7_Dipole_Debye	3.80177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	408.11
PM7_COSMO_Volue_cubic_ang	501.17
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.5843552408103845
OPENEYE_Name	(3~{S})-3-[(2~{R},3~{S})-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2c3c(c4c(c2O)C(=O)C(C(O4)C)C)C=CC(O3)(C)C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@H](c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@H]([C@H](O2)C)C)c1ccccc1
InChI	1/C25H26O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-11,13-14,17,29H,12H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H26O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-11,13-14,17,29H,12H2,1-4H3,(H,26,27)/t13-,14+,17-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,13,14,24,17,18,8,6,25,16,9,7,15,12,10,11,19,27,31,26,30,28,29/E:(3,4)(6,7)(8,9)(26,27)/F:20,21,22,23,1,2,3,4,5,13,14,24,17,18,8,6,25,16,9,7,15,12,10,11,19,31,27,26,30,28,29/E:(3,4)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;d13;s7;;s15;s17;s14;s17;s18;s19;s19;s16;s8s9s24;d15;d16;s10s18;s11s19;s12;s16;s1;s2;s3;s4;s5;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s30;s31;/rC:-5.7609,6.542,0;-4.7609,6.5417,0;-6.2662,5.679,0;-4.2611,5.6695,0;-5.7664,4.8069,0;-3.0336,.0142,0;-1.5126,.8788,0;-4.7613,4.7977,0;-3.0211,1.761,0;-2.0212,.0035,0;-3.5316,.888,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-2.156,4.2738,0;;-.5086,-.8754,0;-5.0414,.0275,0;.7686,.6397,0;1.1337,-1.48,0;-6.3892,-1.0887,0;-6.3736,1.1623,0;-3.0236,3.7766,0;-3.8912,3.2794,0;-.002,1.7463,0;-1.2915,3.771,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.509,2.624,0;-2.1527,5.2738,0;-6.0095,6.9758,0;-4.5101,6.9742,0;-6.7662,5.6813,0;-3.7611,5.6694,0;-6.0191,4.3754,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;.3819,-.3227,0;-.5977,-1.3674,0;1.0885,.2554,0;1.1529,.9595,0;.4488,1.024,0;.9609,-1.9492,0;1.3064,-1.0107,0;1.6029,-1.6527,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-2.775,3.3427,0;-3.2722,4.2104,0;-4.325,3.0307,0;-1.009,2.6219,0;-1.7189,5.5224,0;
Duplicates	CHEMBL5197859
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197859.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197859.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197859.sdf