CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182278_s0 (97470)

Formula C₂₅H₃₅NO₅

MW 429.56

InChIKey ZHECNBLIOXZXBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.1852

PSA 90.23

MR 122.578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.51721

PM7_Total_Energy_ev -5206.22184

PM7_Electronic_Energy_ev -51089.99296

PM7_Dipole_Debye 3.80807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 412.54

PM7_COSMO_Volue_cubic_ang 528.81

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.504246765847348

OPENEYE_Name (2~{S},2'~{S},4'~{a}~{S},6'~{R},8'~{a}~{R})-2',4-dihydroxy-7-(2-hydroxyethyl)-1',1',4'~{a},6'-tetramethyl-spiro[3,8-dihydrofuro[2,3-e]isoindole-2,5'-decalin]-6-one

SMILES c1c2c(c3c(c1O)CC4(O3)C(CCC5C4(CCC(C5(C)C)O)C)C)CN(C2=O)CCO

Canonical_SMILES OCCN1Cc2c(C1=O)cc(c1c2O[C@@]2(C1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O)O

InChI 1/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3

InChI_3D 1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3/t14-,19-,20+,24+,25+/m1/s1

AuxInfo 1/0/N:20,22,23,21,11,10,12,13,24,25,1,8,9,15,2,4,3,6,14,16,5,7,19,17,18,26,31,29,30,27,28/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;s2;s4;s3;;s10;;s12;s10;s11;s12;s13s14;s8s15s17;s14s16;s15;s17;s19;s19;;s24;s7s9s24;d7;s5s18;s6;s16;s25;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1,0,0;-1.4781,-1.0739,0;2.4781,-1.0739,0;-.6691,-2.4752,0;4.3147,-3.0685,0;4.3147,-2.0685,0;1.7166,-4.5685,0;1.7166,-3.5685,0;3.4487,-3.5685,0;3.4487,-1.5685,0;2.5827,-5.0685,0;2.5827,-3.0685,0;2.5827,-2.0685,0;3.4487,-4.5685,0;4.5736,-.2279,0;2.5827,-4.0685,0;5.1721,-4.2646,0;4.0472,-6.2129,0;-2.4487,-2.5685,0;-3.3147,-3.0685,0;-1.5827,-2.0685,0;-2.2213,-.4048,0;1.6691,-2.4752,0;1.5,.866,0;1.4578,-6.409,0;-4.1808,-3.5685,0;-.25,.433,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.2646,-2.7691,0;-.9191,-2.9082,0;4.8071,-2.9816,0;4.4857,-3.5383,0;4.4857,-1.5986,0;4.8071,-2.1553,0;1.5456,-5.0383,0;1.2242,-4.4816,0;1.2242,-3.6553,0;1.5456,-3.0986,0;3.4487,-3.0685,0;3.1273,-1.1854,0;2.9041,-5.4515,0;4.1906,.0935,0;4.895,.1551,0;4.9566,-.5493,0;2.0827,-4.0685,0;3.0827,-4.0685,0;2.5827,-4.5685,0;5.0853,-3.7722,0;5.2589,-4.757,0;5.6645,-4.1778,0;4.5171,-6.0419,0;3.5774,-6.3839,0;4.2182,-6.6828,0;-2.6987,-2.1354,0;-2.1987,-3.0015,0;-3.0647,-3.5015,0;-3.5647,-2.6354,0;1.25,1.299,0;1.6288,-6.8789,0;-4.1808,-4.0685,0;

Duplicates ChEBI182278_s0;ChEBI183935_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182278_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182278_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182278_s0.sdf

Formula	C₂₅H₃₅NO₅
MW	429.56
InChIKey	ZHECNBLIOXZXBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.1852
PSA	90.23
MR	122.578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.51721
PM7_Total_Energy_ev	-5206.22184
PM7_Electronic_Energy_ev	-51089.99296
PM7_Dipole_Debye	3.80807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	412.54
PM7_COSMO_Volue_cubic_ang	528.81
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.504246765847348
OPENEYE_Name	(2~{S},2'~{S},4'~{a}~{S},6'~{R},8'~{a}~{R})-2',4-dihydroxy-7-(2-hydroxyethyl)-1',1',4'~{a},6'-tetramethyl-spiro[3,8-dihydrofuro[2,3-e]isoindole-2,5'-decalin]-6-one
SMILES	c1c2c(c3c(c1O)CC4(O3)C(CCC5C4(CCC(C5(C)C)O)C)C)CN(C2=O)CCO
Canonical_SMILES	OCCN1Cc2c(C1=O)cc(c1c2O[C@@]2(C1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O)O
InChI	1/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3
InChI_3D	1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3/t14-,19-,20+,24+,25+/m1/s1
AuxInfo	1/0/N:20,22,23,21,11,10,12,13,24,25,1,8,9,15,2,4,3,6,14,16,5,7,19,17,18,26,31,29,30,27,28/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;s2;s4;s3;;s10;;s12;s10;s11;s12;s13s14;s8s15s17;s14s16;s15;s17;s19;s19;;s24;s7s9s24;d7;s5s18;s6;s16;s25;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1,0,0;-1.4781,-1.0739,0;2.4781,-1.0739,0;-.6691,-2.4752,0;4.3147,-3.0685,0;4.3147,-2.0685,0;1.7166,-4.5685,0;1.7166,-3.5685,0;3.4487,-3.5685,0;3.4487,-1.5685,0;2.5827,-5.0685,0;2.5827,-3.0685,0;2.5827,-2.0685,0;3.4487,-4.5685,0;4.5736,-.2279,0;2.5827,-4.0685,0;5.1721,-4.2646,0;4.0472,-6.2129,0;-2.4487,-2.5685,0;-3.3147,-3.0685,0;-1.5827,-2.0685,0;-2.2213,-.4048,0;1.6691,-2.4752,0;1.5,.866,0;1.4578,-6.409,0;-4.1808,-3.5685,0;-.25,.433,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.2646,-2.7691,0;-.9191,-2.9082,0;4.8071,-2.9816,0;4.4857,-3.5383,0;4.4857,-1.5986,0;4.8071,-2.1553,0;1.5456,-5.0383,0;1.2242,-4.4816,0;1.2242,-3.6553,0;1.5456,-3.0986,0;3.4487,-3.0685,0;3.1273,-1.1854,0;2.9041,-5.4515,0;4.1906,.0935,0;4.895,.1551,0;4.9566,-.5493,0;2.0827,-4.0685,0;3.0827,-4.0685,0;2.5827,-4.5685,0;5.0853,-3.7722,0;5.2589,-4.757,0;5.6645,-4.1778,0;4.5171,-6.0419,0;3.5774,-6.3839,0;4.2182,-6.6828,0;-2.6987,-2.1354,0;-2.1987,-3.0015,0;-3.0647,-3.5015,0;-3.5647,-2.6354,0;1.25,1.299,0;1.6288,-6.8789,0;-4.1808,-4.0685,0;
Duplicates	ChEBI182278_s0;ChEBI183935_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182278_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182278_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182278_s0.sdf