CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192897_s0 (106396)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey IFVVQPINBOCQHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.8304

PSA 99.38

MR 114.556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.6489

PM7_Total_Energy_ev -5292.0078

PM7_Electronic_Energy_ev -53489.53377

PM7_Dipole_Debye 2.77038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 373.82

PM7_COSMO_Volue_cubic_ang 505.73

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.080838437257725

OPENEYE_Name (4~{S},9~{R},12~{S},13~{S},15~{S},18~{S},19~{S},20~{S},21~{S},22~{S})-6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0^{4,12}.0^{5,9}.0^{13,21}.0^{15,20}]docosa-1,5,7-triene-18,19,20,22-tetrol

SMILES C1=CC2(C(=C1C(C)C)C3CC=C4C5C(C3(CC2)C)OC6C5(C(C(C4O)(CO6)O)O)O)C

Canonical_SMILES CC(C1=C2[C@@H]3CC=C4[C@H]5[C@@H]([C@@]3(C)CC[C@@]2(C=C1)C)O[C@H]1[C@@]5(O)[C@H]([C@]([C@H]4O)(O)CO1)O)C

InChI 1/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3

InChI_3D 1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m0/s1

AuxInfo 1/0/N:23,24,21,22,3,7,1,2,8,9,10,25,4,5,12,6,11,13,14,15,16,17,18,19,20,28,29,30,31,26,27/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s3;;s8;;s5;s6s7;s5;s11;;;s2s6s8;s9s12s14;s10s13s15;s11s15s16;s17;s18;;;s4s23s24;s10s16;s14s16;s13;s15;s19;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s28;s29;s30;s31;/rC:;-.309,-.9511,0;3.9278,-.7754,0;1,0,0;4.4535,-1.6261,0;1.309,-.9511,0;2.9349,-.656,0;.6045,-2.5334,0;1.5181,-2.9401,0;7.0947,-2.2093,0;4.1161,-2.5675,0;2.2226,-1.3578,0;5.502,-1.5285,0;3.1698,-2.8907,0;5.7088,-3.2482,0;4.1403,-4.1853,0;.5,-1.5388,0;2.3271,-2.3523,0;6.1018,-2.3287,0;4.716,-3.3676,0;-1.0155,-2.4138,0;1.4135,-1.9456,0;.7788,1.3968,0;2.1756,1.618,0;1.5878,.809,0;7.6945,-3.0094,0;3.1848,-3.8906,0;5.212,-.5715,0;5.654,-4.2467,0;7.1515,-3.7289,0;5.109,-2.4481,0;-.2939,.4045,0;-.7845,-1.1056,0;4.197,-.354,0;2.5136,-.3868,0;3.1036,-.1853,0;.4836,-3.0185,0;.1057,-2.4985,0;1.8777,-3.2874,0;1.2385,-3.3546,0;6.9497,-1.7308,0;7.5407,-1.9834,0;3.7652,-2.2113,0;2.6933,-1.5265,0;5.9481,-1.3027,0;2.7331,-3.1342,0;6.1957,-3.3619,0;3.8114,-4.5618,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;1.2102,-2.4023,0;1.6169,-1.4888,0;.9568,-1.7422,0;.4849,.9923,0;1.0727,1.8013,0;.3743,1.6907,0;2.5801,1.3241,0;2.4695,2.0225,0;1.7711,1.9119,0;1.9923,.5151,0;5.5539,-.2067,0;5.2079,-4.4726,0;7.6479,-3.6692,0;4.8091,-2.048,0;

Duplicates ChEBI192897_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192897_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192897_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192897_s0.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	IFVVQPINBOCQHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.8304
PSA	99.38
MR	114.556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.6489
PM7_Total_Energy_ev	-5292.0078
PM7_Electronic_Energy_ev	-53489.53377
PM7_Dipole_Debye	2.77038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	373.82
PM7_COSMO_Volue_cubic_ang	505.73
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.080838437257725
OPENEYE_Name	(4~{S},9~{R},12~{S},13~{S},15~{S},18~{S},19~{S},20~{S},21~{S},22~{S})-6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0^{4,12}.0^{5,9}.0^{13,21}.0^{15,20}]docosa-1,5,7-triene-18,19,20,22-tetrol
SMILES	C1=CC2(C(=C1C(C)C)C3CC=C4C5C(C3(CC2)C)OC6C5(C(C(C4O)(CO6)O)O)O)C
Canonical_SMILES	CC(C1=C2[C@@H]3CC=C4[C@H]5[C@@H]([C@@]3(C)CC[C@@]2(C=C1)C)O[C@H]1[C@@]5(O)[C@H]([C@]([C@H]4O)(O)CO1)O)C
InChI	1/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3
InChI_3D	1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m0/s1
AuxInfo	1/0/N:23,24,21,22,3,7,1,2,8,9,10,25,4,5,12,6,11,13,14,15,16,17,18,19,20,28,29,30,31,26,27/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s3;;s8;;s5;s6s7;s5;s11;;;s2s6s8;s9s12s14;s10s13s15;s11s15s16;s17;s18;;;s4s23s24;s10s16;s14s16;s13;s15;s19;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s28;s29;s30;s31;/rC:;-.309,-.9511,0;3.9278,-.7754,0;1,0,0;4.4535,-1.6261,0;1.309,-.9511,0;2.9349,-.656,0;.6045,-2.5334,0;1.5181,-2.9401,0;7.0947,-2.2093,0;4.1161,-2.5675,0;2.2226,-1.3578,0;5.502,-1.5285,0;3.1698,-2.8907,0;5.7088,-3.2482,0;4.1403,-4.1853,0;.5,-1.5388,0;2.3271,-2.3523,0;6.1018,-2.3287,0;4.716,-3.3676,0;-1.0155,-2.4138,0;1.4135,-1.9456,0;.7788,1.3968,0;2.1756,1.618,0;1.5878,.809,0;7.6945,-3.0094,0;3.1848,-3.8906,0;5.212,-.5715,0;5.654,-4.2467,0;7.1515,-3.7289,0;5.109,-2.4481,0;-.2939,.4045,0;-.7845,-1.1056,0;4.197,-.354,0;2.5136,-.3868,0;3.1036,-.1853,0;.4836,-3.0185,0;.1057,-2.4985,0;1.8777,-3.2874,0;1.2385,-3.3546,0;6.9497,-1.7308,0;7.5407,-1.9834,0;3.7652,-2.2113,0;2.6933,-1.5265,0;5.9481,-1.3027,0;2.7331,-3.1342,0;6.1957,-3.3619,0;3.8114,-4.5618,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;1.2102,-2.4023,0;1.6169,-1.4888,0;.9568,-1.7422,0;.4849,.9923,0;1.0727,1.8013,0;.3743,1.6907,0;2.5801,1.3241,0;2.4695,2.0225,0;1.7711,1.9119,0;1.9923,.5151,0;5.5539,-.2067,0;5.2079,-4.4726,0;7.6479,-3.6692,0;4.8091,-2.048,0;
Duplicates	ChEBI192897_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192897_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192897_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192897_s0.sdf