CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190981_s0 (104849)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey CEJSYHIZUAMEQV-HXTKINSTNA-N

Entry_Date 2023-11-01

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 -228.59037

PM7_Total_Energy_ev -5194.15634

PM7_Electronic_Energy_ev -48116.71213

PM7_Dipole_Debye 2.60266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 393.3

PM7_COSMO_Volue_cubic_ang 503.81

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.5862626397666504

OPENEYE_Name (3~{S})-3-[(7~{S},8~{S})-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)C(c2c3c(c(c4c2OC(C(C4=O)C)C)O)C=CC(O3)(C)C)CC(=O)O

Canonical_SMILES OC(=O)C[C@H](c1c2OC(C)(C)C=Cc2c(c2c1O[C@@H](C)[C@@H](C2=O)C)O)c1ccccc1

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

InChI_3D 1S/C25H26O6/c1-13-14(2)30-24-19(17(12-18(26)27)15-8-6-5-7-9-15)23-16(10-11-25(3,4)31-23)22(29)20(24)21(13)28/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;;d6s9;s7d9;s6d7;s6;d13;s7;;s15;s17;s14;s17;s18;s19;s19;s16;s8s9s24;d15;d16;s11s18;s10s19;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:-2.6168,-7.0177,0;-1.7489,-6.521,0;-3.4839,-6.5194,0;-1.7479,-5.5158,0;-3.4829,-5.5142,0;-3.4796,-.0028,0;-1.7419,-.0006,0;-2.6149,-5.0073,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-.6133,-3.2592,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;.3429,.9394,0;1.724,-.7051,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-1.6133,-3.2582,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.1124,-2.3937,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-2.6169,1.5039,0;-.1141,-4.1257,0;-2.6173,-7.5177,0;-1.3165,-6.7721,0;-3.9168,-6.7696,0;-1.3139,-5.2675,0;-3.9164,-5.265,0;-4.3475,1.005,0;-5.6491,.2459,0;.4924,-.087,0;.1707,-1.4782,0;.8126,.7679,0;-.1267,1.1108,0;.5144,1.409,0;1.6374,-.2127,0;1.8105,-1.1976,0;2.2164,-.6186,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;-1.6128,-2.7582,0;-1.6137,-3.7582,0;-3.1133,-3.2568,0;-3.0506,1.7527,0;.3859,-4.1262,0;

Duplicates ChEBI190981_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190981_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190981_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190981_s0.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	CEJSYHIZUAMEQV-HXTKINSTNA-N
Entry_Date	2023-11-01
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	-228.59037
PM7_Total_Energy_ev	-5194.15634
PM7_Electronic_Energy_ev	-48116.71213
PM7_Dipole_Debye	2.60266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	393.3
PM7_COSMO_Volue_cubic_ang	503.81
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.5862626397666504
OPENEYE_Name	(3~{S})-3-[(7~{S},8~{S})-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2c3c(c(c4c2OC(C(C4=O)C)C)O)C=CC(O3)(C)C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@H](c1c2OC(C)(C)C=Cc2c(c2c1O[C@@H](C)[C@@H](C2=O)C)O)c1ccccc1
InChI	1/C25H26O6/c1-13-14(2)30-24-19(17(12-18(26)27)15-8-6-5-7-9-15)23-16(10-11-25(3,4)31-23)22(29)20(24)21(13)28/h5-11,13-14,17,29H,12H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H26O6/c1-13-14(2)30-24-19(17(12-18(26)27)15-8-6-5-7-9-15)23-16(10-11-25(3,4)31-23)22(29)20(24)21(13)28/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;;d6s9;s7d9;s6d7;s6;d13;s7;;s15;s17;s14;s17;s18;s19;s19;s16;s8s9s24;d15;d16;s11s18;s10s19;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:-2.6168,-7.0177,0;-1.7489,-6.521,0;-3.4839,-6.5194,0;-1.7479,-5.5158,0;-3.4829,-5.5142,0;-3.4796,-.0028,0;-1.7419,-.0006,0;-2.6149,-5.0073,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-.6133,-3.2592,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;.3429,.9394,0;1.724,-.7051,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-1.6133,-3.2582,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.1124,-2.3937,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;-2.6169,1.5039,0;-.1141,-4.1257,0;-2.6173,-7.5177,0;-1.3165,-6.7721,0;-3.9168,-6.7696,0;-1.3139,-5.2675,0;-3.9164,-5.265,0;-4.3475,1.005,0;-5.6491,.2459,0;.4924,-.087,0;.1707,-1.4782,0;.8126,.7679,0;-.1267,1.1108,0;.5144,1.409,0;1.6374,-.2127,0;1.8105,-1.1976,0;2.2164,-.6186,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;-1.6128,-2.7582,0;-1.6137,-3.7582,0;-3.1133,-3.2568,0;-3.0506,1.7527,0;.3859,-4.1262,0;
Duplicates	ChEBI190981_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190981_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190981_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190981_s0.sdf