CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181051_s0 (96761)

Formula C₂₄H₃₀O₇

MW 430.5

InChIKey SSFXFPCIUUFGJD-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 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.1817

PSA 110.13

MR 114.379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.94378

PM7_Total_Energy_ev -5420.81859

PM7_Electronic_Energy_ev -50516.71002

PM7_Dipole_Debye 2.72585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 411.93

PM7_COSMO_Volue_cubic_ang 521.29

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.915244690749863

OPENEYE_Name [(1~{R},3~{S},3~{a}~{R},4~{S},8~{a}~{S})-1-acetoxy-3-hydroxy-3-isopropyl-6,8~{a}-dimethyl-7-oxo-2,3~{a},4,8-tetrahydro-1~{H}-azulen-4-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC2C=C(C(=O)CC3(C2C(CC3OC(=O)C)(C(C)C)O)C)C)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@]([C@@H]2[C@]1(C)CC(=O)C(=C[C@@H]2OC(=O)c1ccc(cc1)O)C)(O)C(C)C

InChI 1/C24H30O7/c1-13(2)24(29)12-20(30-15(4)25)23(5)11-18(27)14(3)10-19(21(23)24)31-22(28)16-6-8-17(26)9-7-16/h6-10,13,19-21,26,29H,11-12H2,1-5H3

InChI_3D 1S/C24H30O7/c1-13(2)24(29)12-20(30-15(4)25)23(5)11-18(27)14(3)10-19(21(23)24)31-22(28)16-6-8-17(26)9-7-16/h6-10,13,19-21,26,29H,11-12H2,1-5H3/t19-,20+,21-,23+,24-/m0/s1

AuxInfo 1/0/N:22,23,19,20,21,1,2,3,4,7,12,13,24,8,11,5,6,9,14,16,15,10,17,18,27,28,25,26,29,31,30/E:(1,2)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s5;;s9;;s7;s14;s13;s12s15s16;s13s15;s8;s11;s17;;;s18s22s23;d9;d10;d11;s6;s18;s10s14;s11s16;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s29;/rC:.2817,-4.3665,0;-.3577,-2.7536,0;-.6528,-4.7369,0;-1.2921,-3.124,0;.4245,-3.3767,0;-1.4444,-4.1176,0;.434,-.9043,0;;.4318,.9084,0;2.0513,-2.7319,0;4.6829,2.6814,0;1.4123,1.1345,0;3.7428,.0008,0;1.4131,-1.1217,0;2.1989,-.4923,0;3.1582,.8139,0;2.2003,.5077,0;3.15,-.8066,0;-1,-.0019,0;5.5514,3.1772,0;1.2993,.0739,0;4.1568,-2.5527,0;5.5247,-2.1935,0;4.6612,-1.6892,0;-.1945,1.6879,0;2.8353,-3.3527,0;3.8194,3.1857,0;-2.3741,-4.486,0;2.7387,-1.7181,0;2.197,-1.7425,0;4.678,1.6815,0;.6741,-4.6764,0;-.2841,-2.259,0;-.7242,-5.2318,0;-1.6832,-2.8124,0;.1231,-1.2959,0;1.1945,1.5846,0;1.8027,1.4469,0;4.116,.3335,0;4.1127,-.3356,0;1.1983,-1.5732,0;2.6043,-.1997,0;2.957,1.2717,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.5,-.0028,0;5.3035,3.6114,0;5.7993,2.743,0;5.9856,3.4251,0;1.5162,-.3766,0;.8488,-.143,0;1.0824,.5244,0;4.5886,-2.8048,0;3.7251,-2.3005,0;3.9047,-2.9844,0;5.7768,-1.7617,0;5.2725,-2.6252,0;5.9564,-2.4457,0;4.9133,-1.2574,0;-2.4469,-4.9807,0;2.2412,-1.7679,0;

Duplicates ChEBI181051_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181051_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181051_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181051_s0.sdf

Formula	C₂₄H₃₀O₇
MW	430.5
InChIKey	SSFXFPCIUUFGJD-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	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.1817
PSA	110.13
MR	114.379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.94378
PM7_Total_Energy_ev	-5420.81859
PM7_Electronic_Energy_ev	-50516.71002
PM7_Dipole_Debye	2.72585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	411.93
PM7_COSMO_Volue_cubic_ang	521.29
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.915244690749863
OPENEYE_Name	[(1~{R},3~{S},3~{a}~{R},4~{S},8~{a}~{S})-1-acetoxy-3-hydroxy-3-isopropyl-6,8~{a}-dimethyl-7-oxo-2,3~{a},4,8-tetrahydro-1~{H}-azulen-4-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC2C=C(C(=O)CC3(C2C(CC3OC(=O)C)(C(C)C)O)C)C)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@]([C@@H]2[C@]1(C)CC(=O)C(=C[C@@H]2OC(=O)c1ccc(cc1)O)C)(O)C(C)C
InChI	1/C24H30O7/c1-13(2)24(29)12-20(30-15(4)25)23(5)11-18(27)14(3)10-19(21(23)24)31-22(28)16-6-8-17(26)9-7-16/h6-10,13,19-21,26,29H,11-12H2,1-5H3
InChI_3D	1S/C24H30O7/c1-13(2)24(29)12-20(30-15(4)25)23(5)11-18(27)14(3)10-19(21(23)24)31-22(28)16-6-8-17(26)9-7-16/h6-10,13,19-21,26,29H,11-12H2,1-5H3/t19-,20+,21-,23+,24-/m0/s1
AuxInfo	1/0/N:22,23,19,20,21,1,2,3,4,7,12,13,24,8,11,5,6,9,14,16,15,10,17,18,27,28,25,26,29,31,30/E:(1,2)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s5;;s9;;s7;s14;s13;s12s15s16;s13s15;s8;s11;s17;;;s18s22s23;d9;d10;d11;s6;s18;s10s14;s11s16;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s29;/rC:.2817,-4.3665,0;-.3577,-2.7536,0;-.6528,-4.7369,0;-1.2921,-3.124,0;.4245,-3.3767,0;-1.4444,-4.1176,0;.434,-.9043,0;;.4318,.9084,0;2.0513,-2.7319,0;4.6829,2.6814,0;1.4123,1.1345,0;3.7428,.0008,0;1.4131,-1.1217,0;2.1989,-.4923,0;3.1582,.8139,0;2.2003,.5077,0;3.15,-.8066,0;-1,-.0019,0;5.5514,3.1772,0;1.2993,.0739,0;4.1568,-2.5527,0;5.5247,-2.1935,0;4.6612,-1.6892,0;-.1945,1.6879,0;2.8353,-3.3527,0;3.8194,3.1857,0;-2.3741,-4.486,0;2.7387,-1.7181,0;2.197,-1.7425,0;4.678,1.6815,0;.6741,-4.6764,0;-.2841,-2.259,0;-.7242,-5.2318,0;-1.6832,-2.8124,0;.1231,-1.2959,0;1.1945,1.5846,0;1.8027,1.4469,0;4.116,.3335,0;4.1127,-.3356,0;1.1983,-1.5732,0;2.6043,-.1997,0;2.957,1.2717,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.5,-.0028,0;5.3035,3.6114,0;5.7993,2.743,0;5.9856,3.4251,0;1.5162,-.3766,0;.8488,-.143,0;1.0824,.5244,0;4.5886,-2.8048,0;3.7251,-2.3005,0;3.9047,-2.9844,0;5.7768,-1.7617,0;5.2725,-2.6252,0;5.9564,-2.4457,0;4.9133,-1.2574,0;-2.4469,-4.9807,0;2.2412,-1.7679,0;
Duplicates	ChEBI181051_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181051_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181051_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181051_s0.sdf