CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186555_s0 (101071)

Formula C₂₄H₂₂O₇

MW 422.43

InChIKey XMJHOTVIJNLONQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.0112

PSA 84.2

MR 112.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.61504

PM7_Total_Energy_ev -5309.59461

PM7_Electronic_Energy_ev -46753.3416

PM7_Dipole_Debye 3.88387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 393.16

PM7_COSMO_Volue_cubic_ang 485.54

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.2087659176029963

OPENEYE_Name [(12~{R},15~{S},16~{R})-8-methoxy-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,4,7,9-tetraen-15-yl] acetate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c4c(cc3OC)OC5C4C(C(O5)(C)C)OC(=O)C

Canonical_SMILES COc1cc2O[C@H]3[C@H](c2c2c1c(=O)cc(o2)c1ccccc1)[C@@H](C(O3)(C)C)OC(=O)C

InChI 1/C24H22O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-11,20,22-23H,1-4H3

InChI_3D 1S/C24H22O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-11,20,22-23H,1-4H3/t20-,22+,23-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,13,6,16,7,15,14,12,10,8,9,17,11,18,19,20,26,25,30,31,27,28,29/E:(2,3)(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7d13;s8s13;;s9;s17;s17;s18;s16;s20;s20;;d15;d16;s11s14;s10s19;s19s20;s12s24;s16s18;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,7.2604,0;0,2.0104,0;0,5.7604,0;1.732,5.7604,0;1.732,6.7604,0;.866,5.2604,0;0,6.7604,0;-.866,4.2604,0;0,3.7604,0;-.866,5.2604,0;3.0898,2.9198,0;2.6831,5.4514,0;3.2709,4.6424,0;3.2709,6.2604,0;4.2219,4.9514,0;3.4966,2.0063,0;4.5858,3.2396,0;5.2165,5.0559,0;-.866,8.2604,0;-1.7321,5.7604,0;2.0953,3.0243,0;.866,4.2604,0;2.6831,7.0694,0;4.2219,5.9514,0;-.866,7.2604,0;3.6776,3.7288,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,7.7604,0;-1.299,4.0104,0;2.3892,5.0469,0;2.8379,4.3924,0;3.5648,6.6649,0;3.0398,1.8029,0;3.9534,2.2096,0;3.6999,1.5495,0;4.0967,3.1357,0;5.0749,3.3436,0;4.6897,2.7506,0;5.2687,4.5586,0;5.1642,5.5532,0;5.7137,5.1082,0;-1.366,8.2604,0;-.366,8.2604,0;-.866,8.7604,0;

Duplicates ChEBI186555_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186555_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186555_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186555_s0.sdf

Formula	C₂₄H₂₂O₇
MW	422.43
InChIKey	XMJHOTVIJNLONQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.0112
PSA	84.2
MR	112.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.61504
PM7_Total_Energy_ev	-5309.59461
PM7_Electronic_Energy_ev	-46753.3416
PM7_Dipole_Debye	3.88387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	393.16
PM7_COSMO_Volue_cubic_ang	485.54
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.2087659176029963
OPENEYE_Name	[(12~{R},15~{S},16~{R})-8-methoxy-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,4,7,9-tetraen-15-yl] acetate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c4c(cc3OC)OC5C4C(C(O5)(C)C)OC(=O)C
Canonical_SMILES	COc1cc2O[C@H]3[C@H](c2c2c1c(=O)cc(o2)c1ccccc1)[C@@H](C(O3)(C)C)OC(=O)C
InChI	1/C24H22O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-11,20,22-23H,1-4H3
InChI_3D	1S/C24H22O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-11,20,22-23H,1-4H3/t20-,22+,23-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,13,6,16,7,15,14,12,10,8,9,17,11,18,19,20,26,25,30,31,27,28,29/E:(2,3)(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7d13;s8s13;;s9;s17;s17;s18;s16;s20;s20;;d15;d16;s11s14;s10s19;s19s20;s12s24;s16s18;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,7.2604,0;0,2.0104,0;0,5.7604,0;1.732,5.7604,0;1.732,6.7604,0;.866,5.2604,0;0,6.7604,0;-.866,4.2604,0;0,3.7604,0;-.866,5.2604,0;3.0898,2.9198,0;2.6831,5.4514,0;3.2709,4.6424,0;3.2709,6.2604,0;4.2219,4.9514,0;3.4966,2.0063,0;4.5858,3.2396,0;5.2165,5.0559,0;-.866,8.2604,0;-1.7321,5.7604,0;2.0953,3.0243,0;.866,4.2604,0;2.6831,7.0694,0;4.2219,5.9514,0;-.866,7.2604,0;3.6776,3.7288,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,7.7604,0;-1.299,4.0104,0;2.3892,5.0469,0;2.8379,4.3924,0;3.5648,6.6649,0;3.0398,1.8029,0;3.9534,2.2096,0;3.6999,1.5495,0;4.0967,3.1357,0;5.0749,3.3436,0;4.6897,2.7506,0;5.2687,4.5586,0;5.1642,5.5532,0;5.7137,5.1082,0;-1.366,8.2604,0;-.366,8.2604,0;-.866,8.7604,0;
Duplicates	ChEBI186555_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186555_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186555_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186555_s0.sdf