CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178562_s0 (94684)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey SSJOJPHKKKSPGS-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 3.97

logP 4.6924

PSA 93.06

MR 117.929

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.46601

PM7_Total_Energy_ev -5166.56095

PM7_Electronic_Energy_ev -46431.15188

PM7_Dipole_Debye 4.51896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 404.04

PM7_COSMO_Volue_cubic_ang 497.02

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.6105361973191643

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

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

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

InChI 1/C25H24O6/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/h5-14,29H,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H24O6/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/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14-/m1/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,13,14,16,19,20,8,6,17,18,9,7,15,12,10,11,21,27,31,26,30,28,29/E:(3,4)(6,7)(8,9)(26,27)/F:22,23,24,25,1,2,3,4,5,13,14,16,19,20,8,6,17,18,9,7,15,12,10,11,21,31,27,26,30,28,29/E:(3,4)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;d13;s7;;s8s9w16;s16;s15;s19;s14;s19;s20;s21;s21;d15;d18;s10s20;s11s21;s12;s18;s1;s2;s3;s4;s5;s13;s14;s16;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:-1.6276,5.8792,0;-1.1279,5.013,0;-2.6277,5.8853,0;-1.6333,4.144,0;-3.1331,5.0164,0;-3.0336,.0142,0;-1.5126,.8788,0;-2.6384,4.1414,0;-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;-4.5183,2.6318,0;-3.5183,2.6286,0;-5.0155,3.4995,0;;-.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;-.002,1.7463,0;-4.5127,4.3639,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.509,2.624,0;-6.0155,3.5027,0;-1.3763,6.3114,0;-.6279,5.0121,0;-2.8756,6.3195,0;-1.3834,3.711,0;-3.633,5.0195,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-4.7697,2.1996,0;.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;-1.009,2.6219,0;-6.2641,3.9365,0;

Duplicates ChEBI178562_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178562_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178562_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178562_s0.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	SSJOJPHKKKSPGS-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	3.97
logP	4.6924
PSA	93.06
MR	117.929
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.46601
PM7_Total_Energy_ev	-5166.56095
PM7_Electronic_Energy_ev	-46431.15188
PM7_Dipole_Debye	4.51896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	404.04
PM7_COSMO_Volue_cubic_ang	497.02
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.6105361973191643
OPENEYE_Name	(~{Z})-3-[(2~{R},3~{R})-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenyl-prop-2-enoic acid
SMILES	c1ccc(cc1)C(=CC(=O)O)c2c3c(c4c(c2O)C(=O)C(C(O4)C)C)C=CC(O3)(C)C
Canonical_SMILES	OC(=O)/C=C(c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@@H]([C@H](O2)C)C)/c1ccccc1
InChI	1/C25H24O6/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/h5-14,29H,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H24O6/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/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14-/m1/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,13,14,16,19,20,8,6,17,18,9,7,15,12,10,11,21,27,31,26,30,28,29/E:(3,4)(6,7)(8,9)(26,27)/F:22,23,24,25,1,2,3,4,5,13,14,16,19,20,8,6,17,18,9,7,15,12,10,11,21,31,27,26,30,28,29/E:(3,4)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;d13;s7;;s8s9w16;s16;s15;s19;s14;s19;s20;s21;s21;d15;d18;s10s20;s11s21;s12;s18;s1;s2;s3;s4;s5;s13;s14;s16;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:-1.6276,5.8792,0;-1.1279,5.013,0;-2.6277,5.8853,0;-1.6333,4.144,0;-3.1331,5.0164,0;-3.0336,.0142,0;-1.5126,.8788,0;-2.6384,4.1414,0;-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;-4.5183,2.6318,0;-3.5183,2.6286,0;-5.0155,3.4995,0;;-.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;-.002,1.7463,0;-4.5127,4.3639,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.509,2.624,0;-6.0155,3.5027,0;-1.3763,6.3114,0;-.6279,5.0121,0;-2.8756,6.3195,0;-1.3834,3.711,0;-3.633,5.0195,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-4.7697,2.1996,0;.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;-1.009,2.6219,0;-6.2641,3.9365,0;
Duplicates	ChEBI178562_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178562_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178562_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178562_s0.sdf