CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188436_s0 (102764)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey YHVXQLPNJVSDTP-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 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.2626

PSA 96.22

MR 114.068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.37024

PM7_Total_Energy_ev -5293.08177

PM7_Electronic_Energy_ev -53394.28908

PM7_Dipole_Debye 4.56352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 379.48

PM7_COSMO_Volue_cubic_ang 513.57

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 2.4015352281602143

OPENEYE_Name (4~{S},9~{R},12~{S},13~{S},15~{S},18~{S},20~{R},21~{S},22~{S})-18,20,22-trihydroxy-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-dien-19-one

SMILES C1=C2C3C(C4(CCC5(C(=C(CC5)C(C)C)C4C1)C)C)OC6C3(C(=O)C(C2O)(CO6)O)O

Canonical_SMILES CC(C1=C2[C@@H]3CC=C4[C@H]5[C@@H]([C@@]3(C)CC[C@]2(CC1)C)O[C@H]1[C@@]5(O)C(=O)[C@]([C@H]4O)(O)CO1)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/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3

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/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3/t15-,17-,18-,19-,21-,22+,23-,24-,25-/m0/s1

AuxInfo 1/0/N:23,24,21,22,1,6,7,8,9,10,11,25,4,2,13,3,12,14,15,5,16,17,20,18,19,29,26,30,31,27,28/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s4;s7;;s9;;s2;s3s6;s2;s12;;s3s8s9;s5s11s14;s5s12s16;s10s13s15;s17;s20;;;s4s23s24;d5;s11s16;s15s16;s14;s18;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s29;s30;s31;/rC:;-.6235,.7818,0;2.5791,.4871,0;2.9994,-.4203,0;-2.0635,2.2425,0;1,0,0;3.9923,-.3009,0;4.1855,.6803,0;3.0896,2.1422,0;2.134,2.4369,0;-3.3154,1.0455,0;-.401,1.7568,0;1.6235,.7818,0;-1.6529,.5598,0;.5,2.1906,0;-.6182,3.3601,0;3.3121,1.1672,0;-2.3439,1.2826,0;-1.092,2.4796,0;1.401,1.7568,0;2.3565,1.462,0;1.1401,3.4872,0;3.0206,-2.4357,0;1.6602,-2.8222,0;2.1472,-1.9487,0;-2.7546,2.9653,0;-4.0065,1.7683,0;.3658,3.1816,0;-1.2507,-.3558,0;-3.5533,2.5475,0;-2.1625,3.8639,0;-.2169,-.4505,0;1.4505,-.2169,0;.8887,-.4875,0;4.4903,-.3457,0;3.9997,-.8008,0;4.382,1.14,0;4.6633,.5329,0;3.1518,2.6383,0;3.589,2.1671,0;1.7355,2.7388,0;2.3621,2.8819,0;-3.1144,.5877,0;-3.7313,.768,0;-.8788,1.6094,0;1.136,.8931,0;-2.0688,.2823,0;.5,1.6906,0;-.3365,3.7733,0;2.2092,.9842,0;2.5039,1.9398,0;1.8788,1.6094,0;1.6346,3.5617,0;.6457,3.4127,0;1.0656,3.9816,0;2.7771,-2.8724,0;3.2641,-1.999,0;3.4573,-2.6792,0;1.2235,-2.5787,0;2.0969,-3.0657,0;1.4167,-3.2589,0;1.7105,-1.7053,0;-1.5466,-.7588,0;-4.0391,2.429,0;-1.9729,4.3266,0;

Duplicates ChEBI188436_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188436_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188436_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188436_s0.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	YHVXQLPNJVSDTP-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	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.2626
PSA	96.22
MR	114.068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.37024
PM7_Total_Energy_ev	-5293.08177
PM7_Electronic_Energy_ev	-53394.28908
PM7_Dipole_Debye	4.56352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	379.48
PM7_COSMO_Volue_cubic_ang	513.57
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	2.4015352281602143
OPENEYE_Name	(4~{S},9~{R},12~{S},13~{S},15~{S},18~{S},20~{R},21~{S},22~{S})-18,20,22-trihydroxy-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-dien-19-one
SMILES	C1=C2C3C(C4(CCC5(C(=C(CC5)C(C)C)C4C1)C)C)OC6C3(C(=O)C(C2O)(CO6)O)O
Canonical_SMILES	CC(C1=C2[C@@H]3CC=C4[C@H]5[C@@H]([C@@]3(C)CC[C@]2(CC1)C)O[C@H]1[C@@]5(O)C(=O)[C@]([C@H]4O)(O)CO1)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/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3
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/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3/t15-,17-,18-,19-,21-,22+,23-,24-,25-/m0/s1
AuxInfo	1/0/N:23,24,21,22,1,6,7,8,9,10,11,25,4,2,13,3,12,14,15,5,16,17,20,18,19,29,26,30,31,27,28/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s4;s7;;s9;;s2;s3s6;s2;s12;;s3s8s9;s5s11s14;s5s12s16;s10s13s15;s17;s20;;;s4s23s24;d5;s11s16;s15s16;s14;s18;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s29;s30;s31;/rC:;-.6235,.7818,0;2.5791,.4871,0;2.9994,-.4203,0;-2.0635,2.2425,0;1,0,0;3.9923,-.3009,0;4.1855,.6803,0;3.0896,2.1422,0;2.134,2.4369,0;-3.3154,1.0455,0;-.401,1.7568,0;1.6235,.7818,0;-1.6529,.5598,0;.5,2.1906,0;-.6182,3.3601,0;3.3121,1.1672,0;-2.3439,1.2826,0;-1.092,2.4796,0;1.401,1.7568,0;2.3565,1.462,0;1.1401,3.4872,0;3.0206,-2.4357,0;1.6602,-2.8222,0;2.1472,-1.9487,0;-2.7546,2.9653,0;-4.0065,1.7683,0;.3658,3.1816,0;-1.2507,-.3558,0;-3.5533,2.5475,0;-2.1625,3.8639,0;-.2169,-.4505,0;1.4505,-.2169,0;.8887,-.4875,0;4.4903,-.3457,0;3.9997,-.8008,0;4.382,1.14,0;4.6633,.5329,0;3.1518,2.6383,0;3.589,2.1671,0;1.7355,2.7388,0;2.3621,2.8819,0;-3.1144,.5877,0;-3.7313,.768,0;-.8788,1.6094,0;1.136,.8931,0;-2.0688,.2823,0;.5,1.6906,0;-.3365,3.7733,0;2.2092,.9842,0;2.5039,1.9398,0;1.8788,1.6094,0;1.6346,3.5617,0;.6457,3.4127,0;1.0656,3.9816,0;2.7771,-2.8724,0;3.2641,-1.999,0;3.4573,-2.6792,0;1.2235,-2.5787,0;2.0969,-3.0657,0;1.4167,-3.2589,0;1.7105,-1.7053,0;-1.5466,-.7588,0;-4.0391,2.429,0;-1.9729,4.3266,0;
Duplicates	ChEBI188436_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188436_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188436_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188436_s0.sdf