CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181161_s0 (96826)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey MQGBHJVUCRXIRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.3438

PSA 82.06

MR 103.785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.45617

PM7_Total_Energy_ev -4934.05387

PM7_Electronic_Energy_ev -48184.25558

PM7_Dipole_Debye 6.31204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.738

PM7_LUMO_Energy_ev 0.967

PM7_COSMO_Area_square_ang 360.09

PM7_COSMO_Volue_cubic_ang 489.45

PM7_Electron_Affinity_ev -0.967

PM7_Ionization_Energy_ev 9.738

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 1.7966006772536198

OPENEYE_Name (hydroxy-tetramethyl-oxo-dispiro[BLAH]yl) acetate

SMILES C1(=O)CC2(CCC3(O2)C(CC(C4C3(CCCC4(C)C)C)OC(=O)C)C)C(O1)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@H]1C(C)(C)CCC3)C)CC[C@]1(O2)CC(=O)O[C@H]1O

InChI 1/C22H34O6/c1-13-11-15(26-14(2)23)17-19(3,4)7-6-8-20(17,5)22(13)10-9-21(28-22)12-16(24)27-18(21)25/h13,15,17-18,25H,6-12H2,1-5H3

InChI_3D 1S/C22H34O6/c1-13-11-15(26-14(2)23)17-19(3,4)7-6-8-20(17,5)22(13)10-9-21(28-22)12-16(24)27-18(21)25/h13,15,17-18,25H,6-12H2,1-5H3/t13-,15-,17-,18-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:19,18,21,22,20,4,8,5,6,7,9,3,11,2,12,1,10,13,17,14,15,16,24,23,27,28,25,26/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;s4;;;s9;s9s10;;s5s10;s3s6s13;s7s11s14;s8s10;s2;s11;s14;s17;s17;d1;d2;s1s13;s15s16;s13;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:;4.1492,-6.0803,0;-.309,-.9511,0;-.808,-5.0093,0;-.4013,-4.0958,0;-.309,-2.1266,0;0,-3.0777,0;-.2202,-5.8183,0;2.5823,-3.7822,0;1.1811,-4.8002,0;1.9945,-2.9732,0;2.1756,-4.6957,0;1.309,-.9511,0;.5933,-3.9912,0;.5,-1.5388,0;1,-3.0777,0;.7743,-5.7138,0;5.1195,-6.3223,0;3.5674,-2.206,0;.1865,-4.9048,0;2.4723,-6.1372,0;.6522,-7.4595,0;-.5878,.809,0;3.4546,-6.7997,0;1,0,0;1.309,-2.1266,0;2.2226,-.5443,0;3.8736,-5.1191,0;-.559,-1.3841,0;-.7658,-.7477,0;-1.1553,-5.369,0;-1.2225,-4.7297,0;-.8864,-3.9748,0;-.3664,-3.597,0;-.7658,-2.33,0;-.559,-1.6936,0;.0523,-3.5749,0;-.4891,-3.1816,0;-.0824,-6.299,0;-.6696,-6.0375,0;2.9296,-3.4225,0;2.9968,-4.0618,0;1.3844,-4.3435,0;1.8567,-2.4925,0;2.1407,-5.1945,0;1.559,-1.3841,0;4.9986,-6.8074,0;5.2405,-5.8371,0;5.6047,-6.4432,0;3.7866,-2.6554,0;3.3482,-1.7566,0;4.0168,-1.9868,0;.6433,-5.1081,0;-.2702,-4.7014,0;-.0168,-5.3615,0;2.5933,-5.652,0;2.3514,-6.6223,0;2.9575,-6.2581,0;1.151,-7.4944,0;.1535,-7.4247,0;.6174,-7.9583,0;2.2748,-.0471,0;

Duplicates ChEBI181161_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181161_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181161_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181161_s0.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	MQGBHJVUCRXIRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.3438
PSA	82.06
MR	103.785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.45617
PM7_Total_Energy_ev	-4934.05387
PM7_Electronic_Energy_ev	-48184.25558
PM7_Dipole_Debye	6.31204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.738
PM7_LUMO_Energy_ev	0.967
PM7_COSMO_Area_square_ang	360.09
PM7_COSMO_Volue_cubic_ang	489.45
PM7_Electron_Affinity_ev	-0.967
PM7_Ionization_Energy_ev	9.738
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	1.7966006772536198
OPENEYE_Name	(hydroxy-tetramethyl-oxo-dispiro[BLAH]yl) acetate
SMILES	C1(=O)CC2(CCC3(O2)C(CC(C4C3(CCCC4(C)C)C)OC(=O)C)C)C(O1)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@H]1C(C)(C)CCC3)C)CC[C@]1(O2)CC(=O)O[C@H]1O
InChI	1/C22H34O6/c1-13-11-15(26-14(2)23)17-19(3,4)7-6-8-20(17,5)22(13)10-9-21(28-22)12-16(24)27-18(21)25/h13,15,17-18,25H,6-12H2,1-5H3
InChI_3D	1S/C22H34O6/c1-13-11-15(26-14(2)23)17-19(3,4)7-6-8-20(17,5)22(13)10-9-21(28-22)12-16(24)27-18(21)25/h13,15,17-18,25H,6-12H2,1-5H3/t13-,15-,17-,18-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:19,18,21,22,20,4,8,5,6,7,9,3,11,2,12,1,10,13,17,14,15,16,24,23,27,28,25,26/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;s4;;;s9;s9s10;;s5s10;s3s6s13;s7s11s14;s8s10;s2;s11;s14;s17;s17;d1;d2;s1s13;s15s16;s13;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:;4.1492,-6.0803,0;-.309,-.9511,0;-.808,-5.0093,0;-.4013,-4.0958,0;-.309,-2.1266,0;0,-3.0777,0;-.2202,-5.8183,0;2.5823,-3.7822,0;1.1811,-4.8002,0;1.9945,-2.9732,0;2.1756,-4.6957,0;1.309,-.9511,0;.5933,-3.9912,0;.5,-1.5388,0;1,-3.0777,0;.7743,-5.7138,0;5.1195,-6.3223,0;3.5674,-2.206,0;.1865,-4.9048,0;2.4723,-6.1372,0;.6522,-7.4595,0;-.5878,.809,0;3.4546,-6.7997,0;1,0,0;1.309,-2.1266,0;2.2226,-.5443,0;3.8736,-5.1191,0;-.559,-1.3841,0;-.7658,-.7477,0;-1.1553,-5.369,0;-1.2225,-4.7297,0;-.8864,-3.9748,0;-.3664,-3.597,0;-.7658,-2.33,0;-.559,-1.6936,0;.0523,-3.5749,0;-.4891,-3.1816,0;-.0824,-6.299,0;-.6696,-6.0375,0;2.9296,-3.4225,0;2.9968,-4.0618,0;1.3844,-4.3435,0;1.8567,-2.4925,0;2.1407,-5.1945,0;1.559,-1.3841,0;4.9986,-6.8074,0;5.2405,-5.8371,0;5.6047,-6.4432,0;3.7866,-2.6554,0;3.3482,-1.7566,0;4.0168,-1.9868,0;.6433,-5.1081,0;-.2702,-4.7014,0;-.0168,-5.3615,0;2.5933,-5.652,0;2.3514,-6.6223,0;2.9575,-6.2581,0;1.151,-7.4944,0;.1535,-7.4247,0;.6174,-7.9583,0;2.2748,-.0471,0;
Duplicates	ChEBI181161_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181161_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181161_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181161_s0.sdf