CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182626_s0 (97656)

Formula C₂₄H₂₆O₇

MW 426.47

InChIKey RVGGCRQPGKFZDS-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 -241.23743

PM7_Total_Energy_ev -5365.20365

PM7_Electronic_Energy_ev -49363.70742

PM7_Dipole_Debye 4.77798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 391.01

PM7_COSMO_Volue_cubic_ang 519.03

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.2931045509342978

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

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

Canonical_SMILES C/C=C(C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)/C(=CC)/C)(C)C)ccc1c2oc(=O)cc1)/C

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

InChI_3D 1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,23,10,11,1,7,2,8,12,13,3,5,9,4,6,16,17,14,15,24,25,26,27,29,28,30,31/E:(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;w10;w11;s12;s13;s4;s16;s10;s11;s12;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;-.9142,2.9016,0;4.5395,7.604,0;-.3238,3.7087,0;3.7942,6.9372,0;.6704,3.601,0;3.999,5.9584,0;2.814,2.4976,0;3.817,2.5999,0;-1.9084,3.0093,0;5.4895,7.2919,0;-.7276,4.6236,0;2.8441,7.2492,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;1.2608,4.4081,0;4.9491,5.6464,0;.8679,1.5134,0;4.224,1.6775,0;1.0742,2.6861,0;3.2538,5.2916,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;-.7123,2.4442,0;4.437,8.0934,0;2.8156,2.9976,0;4.293,2.7529,0;-1.8545,3.5064,0;-2.4054,3.0632,0;-1.9622,2.5122,0;5.3335,6.8169,0;5.6455,7.767,0;5.9646,7.1359,0;-.2702,4.8255,0;-.9295,5.081,0;-1.185,4.4217,0;2.6881,6.7742,0;3.0001,7.7242,0;2.3691,7.4052,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;

Duplicates ChEBI182626_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182626_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182626_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182626_s0.sdf

Formula	C₂₄H₂₆O₇
MW	426.47
InChIKey	RVGGCRQPGKFZDS-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	-241.23743
PM7_Total_Energy_ev	-5365.20365
PM7_Electronic_Energy_ev	-49363.70742
PM7_Dipole_Debye	4.77798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	391.01
PM7_COSMO_Volue_cubic_ang	519.03
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.2931045509342978
OPENEYE_Name	[(8~{S},9~{R})-8-[1-methyl-1-[(~{Z})-2-methylbut-2-enoyl]oxy-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (~{Z})-2-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C(=CC)C)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)/C(=CC)/C)(C)C)ccc1c2oc(=O)cc1)/C
InChI	1/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3
InChI_3D	1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,23,10,11,1,7,2,8,12,13,3,5,9,4,6,16,17,14,15,24,25,26,27,29,28,30,31/E:(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;w10;w11;s12;s13;s4;s16;s10;s11;s12;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;-.9142,2.9016,0;4.5395,7.604,0;-.3238,3.7087,0;3.7942,6.9372,0;.6704,3.601,0;3.999,5.9584,0;2.814,2.4976,0;3.817,2.5999,0;-1.9084,3.0093,0;5.4895,7.2919,0;-.7276,4.6236,0;2.8441,7.2492,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;1.2608,4.4081,0;4.9491,5.6464,0;.8679,1.5134,0;4.224,1.6775,0;1.0742,2.6861,0;3.2538,5.2916,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;-.7123,2.4442,0;4.437,8.0934,0;2.8156,2.9976,0;4.293,2.7529,0;-1.8545,3.5064,0;-2.4054,3.0632,0;-1.9622,2.5122,0;5.3335,6.8169,0;5.6455,7.767,0;5.9646,7.1359,0;-.2702,4.8255,0;-.9295,5.081,0;-1.185,4.4217,0;2.6881,6.7742,0;3.0001,7.7242,0;2.3691,7.4052,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;
Duplicates	ChEBI182626_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182626_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182626_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182626_s0.sdf