CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2905 (904)

Formula C₂₄H₃₀O₇

MW 430.5

InChIKey KPLBOWKEQXYXSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

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 4.44

logP 4.5523

PSA 92.04

MR 116.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.24764

PM7_Total_Energy_ev -5420.53026

PM7_Electronic_Energy_ev -51364.03544

PM7_Dipole_Debye 5.76412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 541.38

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.3397861445783135

OPENEYE_Name [(8~{S},9~{R})-8-[1-methyl-1-(3-methylbutanoyloxy)ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate

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

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

InChI 1/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3

InChI_3D 1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,19,1,7,2,8,20,21,22,23,3,5,9,10,11,4,6,12,13,24,25,26,27,29,28,30,31/E:(1,2)(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;s4;s12;;;;;;;s10;s11;s14s15s20;s16s17s21;s13s18s19;d9;d10;d11;s6s9;s5s13;s10s12;s11s24;s1;s2;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;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;.6704,3.601,0;3.999,5.9584,0;2.814,2.4976,0;3.817,2.5999,0;-1.4257,2.8223,0;-2.3121,3.9242,0;4.5682,8.1208,0;3.3846,8.8948,0;4.4374,4.5176,0;2.4798,4.108,0;-.3238,3.7087,0;3.7942,6.9372,0;-1.318,3.8164,0;3.5894,7.916,0;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;2.8156,2.9976,0;4.293,2.7529,0;-1.9228,2.8761,0;-1.4796,2.3252,0;-.9286,2.7684,0;-2.366,3.4271,0;-2.2583,4.4213,0;-2.8092,3.978,0;4.6706,7.6314,0;4.4658,8.6102,0;5.0576,8.2232,0;3.874,8.9972,0;2.8952,8.7924,0;3.2822,9.3842,0;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;-.2699,4.2058,0;-.3777,3.2116,0;4.2836,7.0396,0;3.3048,6.8348,0;-1.2641,4.3135,0;3.1,7.8136,0;

Duplicates ChEBI2905

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2905.sdf

Formula	C₂₄H₃₀O₇
MW	430.5
InChIKey	KPLBOWKEQXYXSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
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	4.44
logP	4.5523
PSA	92.04
MR	116.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.24764
PM7_Total_Energy_ev	-5420.53026
PM7_Electronic_Energy_ev	-51364.03544
PM7_Dipole_Debye	5.76412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	541.38
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.3397861445783135
OPENEYE_Name	[(8~{S},9~{R})-8-[1-methyl-1-(3-methylbutanoyloxy)ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)CC(C)C)OC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)CC(C)C)(C)C)ccc1c2oc(=O)cc1)C
InChI	1/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3
InChI_3D	1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,19,1,7,2,8,20,21,22,23,3,5,9,10,11,4,6,12,13,24,25,26,27,29,28,30,31/E:(1,2)(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;s4;s12;;;;;;;s10;s11;s14s15s20;s16s17s21;s13s18s19;d9;d10;d11;s6s9;s5s13;s10s12;s11s24;s1;s2;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;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;.6704,3.601,0;3.999,5.9584,0;2.814,2.4976,0;3.817,2.5999,0;-1.4257,2.8223,0;-2.3121,3.9242,0;4.5682,8.1208,0;3.3846,8.8948,0;4.4374,4.5176,0;2.4798,4.108,0;-.3238,3.7087,0;3.7942,6.9372,0;-1.318,3.8164,0;3.5894,7.916,0;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;2.8156,2.9976,0;4.293,2.7529,0;-1.9228,2.8761,0;-1.4796,2.3252,0;-.9286,2.7684,0;-2.366,3.4271,0;-2.2583,4.4213,0;-2.8092,3.978,0;4.6706,7.6314,0;4.4658,8.6102,0;5.0576,8.2232,0;3.874,8.9972,0;2.8952,8.7924,0;3.2822,9.3842,0;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;-.2699,4.2058,0;-.3777,3.2116,0;4.2836,7.0396,0;3.3048,6.8348,0;-1.2641,4.3135,0;3.1,7.8136,0;
Duplicates	ChEBI2905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2905.sdf