CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2808_s0 (838)

Formula C₂₄H₂₆O₇

MW 426.47

InChIKey CRQDVOOXGMAUAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.3925

PSA 92.04

MR 115.979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.99997

PM7_Total_Energy_ev -5365.63417

PM7_Electronic_Energy_ev -47898.91025

PM7_Dipole_Debye 4.15457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 422.78

PM7_COSMO_Volue_cubic_ang 512.82

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 3.2024269500120743

OPENEYE_Name [1-methyl-1-[(8~{R},9~{R})-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (~{E})-2-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C(=CC)C)OC(=O)C=C(C)C

Canonical_SMILES C/C=C(/C(=O)OC([C@@H]1Oc2c([C@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(C)C)C

InChI 1/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3

InChI_3D 1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22-/m1/s1

AuxInfo 1/0/N:18,20,21,19,22,23,11,1,7,2,8,10,13,12,3,5,9,14,4,6,16,17,15,24,25,26,27,29,28,30,31/E:(2,3)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;w11;d10;s10;s12;s4;s16;s11;s12;s13;s13;;;s17s22s23;d9;d14;d15;s6s9;s5s17;s14s16;s15s24;s1;s2;s7;s8;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;.2353,1.9059,0;6.395,4.9272,0;5.7282,5.6725,0;-.1685,2.8208,0;1.2294,1.7982,0;4.7494,5.4677,0;2.814,2.4976,0;3.817,2.5999,0;6.0829,3.9772,0;6.0402,6.6226,0;-1.1627,2.9285,0;.4218,3.6279,0;2.4798,4.108,0;3.2538,5.2916,0;3.4586,4.3128,0;-.8675,1.5031,0;1.6332,.8834,0;4.0826,6.2129,0;.8679,1.5134,0;4.224,1.6775,0;1.8198,2.6053,0;4.4374,4.5176,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;-.0599,1.5024,0;6.8844,5.0297,0;2.8156,2.9976,0;4.293,2.7529,0;5.6079,4.1332,0;6.558,3.8212,0;5.9269,3.5021,0;5.5652,6.7786,0;6.5153,6.4666,0;6.1962,7.0976,0;-1.2166,2.4314,0;-1.1089,3.4256,0;-1.6598,2.9824,0;.0183,3.9231,0;.8254,3.3327,0;.717,4.0315,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;2.7644,5.1892,0;3.7432,5.394,0;3.1513,5.781,0;

Duplicates ChEBI2808_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2808_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2808_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2808_s0.sdf

Formula	C₂₄H₂₆O₇
MW	426.47
InChIKey	CRQDVOOXGMAUAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.3925
PSA	92.04
MR	115.979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.99997
PM7_Total_Energy_ev	-5365.63417
PM7_Electronic_Energy_ev	-47898.91025
PM7_Dipole_Debye	4.15457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	422.78
PM7_COSMO_Volue_cubic_ang	512.82
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	3.2024269500120743
OPENEYE_Name	[1-methyl-1-[(8~{R},9~{R})-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (~{E})-2-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C(=CC)C)OC(=O)C=C(C)C
Canonical_SMILES	C/C=C(/C(=O)OC([C@@H]1Oc2c([C@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(C)C)C
InChI	1/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3
InChI_3D	1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22-/m1/s1
AuxInfo	1/0/N:18,20,21,19,22,23,11,1,7,2,8,10,13,12,3,5,9,14,4,6,16,17,15,24,25,26,27,29,28,30,31/E:(2,3)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;w11;d10;s10;s12;s4;s16;s11;s12;s13;s13;;;s17s22s23;d9;d14;d15;s6s9;s5s17;s14s16;s15s24;s1;s2;s7;s8;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;.2353,1.9059,0;6.395,4.9272,0;5.7282,5.6725,0;-.1685,2.8208,0;1.2294,1.7982,0;4.7494,5.4677,0;2.814,2.4976,0;3.817,2.5999,0;6.0829,3.9772,0;6.0402,6.6226,0;-1.1627,2.9285,0;.4218,3.6279,0;2.4798,4.108,0;3.2538,5.2916,0;3.4586,4.3128,0;-.8675,1.5031,0;1.6332,.8834,0;4.0826,6.2129,0;.8679,1.5134,0;4.224,1.6775,0;1.8198,2.6053,0;4.4374,4.5176,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;-.0599,1.5024,0;6.8844,5.0297,0;2.8156,2.9976,0;4.293,2.7529,0;5.6079,4.1332,0;6.558,3.8212,0;5.9269,3.5021,0;5.5652,6.7786,0;6.5153,6.4666,0;6.1962,7.0976,0;-1.2166,2.4314,0;-1.1089,3.4256,0;-1.6598,2.9824,0;.0183,3.9231,0;.8254,3.3327,0;.717,4.0315,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;2.7644,5.1892,0;3.7432,5.394,0;3.1513,5.781,0;
Duplicates	ChEBI2808_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2808_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2808_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2808_s0.sdf