CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186822_s0_t0 (101309)

Formula C₃₂H₅₄O₁₁

MW 614.77

InChIKey SOVMHZODGWLPJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 18

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.52

logP 0.0629

PSA 192.83

MR 155.359

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.57275

PM7_Total_Energy_ev -7906.12762

PM7_Electronic_Energy_ev -89011.58183

PM7_Dipole_Debye 8.37967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev 1.015

PM7_COSMO_Area_square_ang 561.28

PM7_COSMO_Volue_cubic_ang 745.11

PM7_Electron_Affinity_ev -1.015

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 10.366

PM7_Global_Hardness_ev 5.183

PM7_Global_Softness_ev 0.19293845263360987

PM7_Chemical_Potential_ev -4.168

PM7_Electronigativity_ev 4.168

PM7_Back_Donation_Energy_ev -1.29575

PM7_Electrophilicity_ev 1.6758850086822303

OPENEYE_Name (1~{S},2~{S},5~{S},6~{S},8~{R},9~{R},11~{S},12~{S},13~{R},14~{R},15~{R},16~{S})-15-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-2,16-dimethyl-5-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadecane-9,11,13,14-tetrol

SMILES C1CC2(C(C(C(C2C(C)CCCC(C)CO)O)O)C3(C1C4(CCC(C5C4(O5)C(C3)O)OC6C(C(C(CO6)O)O)O)C)O)C

Canonical_SMILES OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@@]1(C)CC[C@@H]1[C@@]2(O)C[C@H]([C@@]23[C@@]1(C)CC[C@@H]([C@@H]3O2)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)C

InChI 1/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3

InChI_3D 1S/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+/m0/s1

AuxInfo 1/0/N:26,25,24,23,27,29,28,2,1,3,4,5,30,6,32,31,13,11,7,12,9,16,15,14,17,8,10,18,20,19,22,21,42,36,35,39,38,37,40,41,33,43,34/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;;;;s2s10;s5;s6;s8;s9s14;s13;s16;s17;s4s7;s3s8s9;s10s12s19;s5s7s8;s19;s20;;;;s27;s27;;s9s25s28;s26s29s30;s6s18;s10s21;s12;s13;s14;s15;s16;s17;s22;s30;s11s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-3.3,.5317,0;-5.9101,-.9745,0;-2.4181,1.0305,0;-5.0406,-.4727,0;-2.4286,-1.992,0;-8.9162,.2247,0;-3.3021,-.4767,0;-1.5558,-.4887,0;-.5845,.821,0;-5.0546,-2.4904,0;-5.9152,-1.9812,0;-3.3027,-2.4931,0;-9.9066,.0531,0;-.6003,-.8095,0;;-10.2488,-.8866,0;-9.6105,-1.6565,0;-8.62,-1.4849,0;-4.1705,-.9833,0;-1.5459,.519,0;-4.1709,-1.9916,0;-2.4298,-.9881,0;-5.0384,-1.4801,0;-.7427,-.0767,0;-.3632,2.8244,0;-3.7894,5.6986,0;-2.0763,4.2615,0;-1.6785,3.344,0;-2.4742,5.1789,0;-3.2698,7.0139,0;-1.2807,2.4266,0;-2.872,6.0964,0;-8.2679,-.5435,0;-4.1807,-3.0063,0;-2.1807,-3.836,0;-11.6297,.3588,0;.9066,-1.6993,0;1.3118,1.1583,0;-11.379,-2.2227,0;-9.0185,-3.3033,0;-3.2972,-1.4857,0;-3.6676,7.9313,0;-7.6365,-1.6654,0;-3.7928,.447,0;-3.4679,1.0027,0;-6.4028,-1.0596,0;-6.0803,-.5043,0;-2.7364,1.4161,0;-2.0938,1.4111,0;-5.361,-.0889,0;-4.7174,-.0912,0;-1.9362,-1.9053,0;-2.2584,-2.4621,0;-9.0867,.6947,0;-8.4834,.4751,0;-2.868,-.2286,0;-1.987,-.2356,0;-.1491,1.0668,0;-5.309,-2.9208,0;-6.0903,-2.4495,0;-3.6245,-2.8757,0;-9.9056,.5531,0;-.8081,-1.2643,0;.3683,-.3382,0;-10.6813,-.6357,0;-10.0447,-1.9043,0;-8.6225,-1.9849,0;-5.2868,-1.0461,0;-4.79,-1.914,0;-5.4723,-1.7284,0;-1.0405,-.4783,0;-.4448,.3249,0;-.3411,-.3745,0;-.1643,2.3656,0;-.5621,3.2831,0;.0955,3.0233,0;-3.5905,5.2399,0;-3.9883,6.1573,0;-4.2482,5.4997,0;-2.5351,4.0626,0;-1.6176,4.4604,0;-1.2198,3.5429,0;-2.1372,3.1451,0;-2.9329,4.98,0;-2.0154,5.3779,0;-2.8111,7.2128,0;-3.7285,6.815,0;-1.7394,2.2276,0;-2.4132,6.2953,0;-2.3527,-4.3055,0;-11.8002,.8288,0;.9017,-2.1992,0;1.7858,.9992,0;-11.871,-2.1339,0;-9.3414,-3.685,0;-3.7295,-1.2345,0;-4.1643,7.9884,0;

Duplicates ChEBI186822_s0_t0;ChEBI186822_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186822_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186822_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186822_s0_t0.sdf

Formula	C₃₂H₅₄O₁₁
MW	614.77
InChIKey	SOVMHZODGWLPJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	18
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.52
logP	0.0629
PSA	192.83
MR	155.359
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.57275
PM7_Total_Energy_ev	-7906.12762
PM7_Electronic_Energy_ev	-89011.58183
PM7_Dipole_Debye	8.37967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	1.015
PM7_COSMO_Area_square_ang	561.28
PM7_COSMO_Volue_cubic_ang	745.11
PM7_Electron_Affinity_ev	-1.015
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	10.366
PM7_Global_Hardness_ev	5.183
PM7_Global_Softness_ev	0.19293845263360987
PM7_Chemical_Potential_ev	-4.168
PM7_Electronigativity_ev	4.168
PM7_Back_Donation_Energy_ev	-1.29575
PM7_Electrophilicity_ev	1.6758850086822303
OPENEYE_Name	(1~{S},2~{S},5~{S},6~{S},8~{R},9~{R},11~{S},12~{S},13~{R},14~{R},15~{R},16~{S})-15-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-2,16-dimethyl-5-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadecane-9,11,13,14-tetrol
SMILES	C1CC2(C(C(C(C2C(C)CCCC(C)CO)O)O)C3(C1C4(CCC(C5C4(O5)C(C3)O)OC6C(C(C(CO6)O)O)O)C)O)C
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@@]1(C)CC[C@@H]1[C@@]2(O)C[C@H]([C@@]23[C@@]1(C)CC[C@@H]([C@@H]3O2)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)C
InChI	1/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3
InChI_3D	1S/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+/m0/s1
AuxInfo	1/0/N:26,25,24,23,27,29,28,2,1,3,4,5,30,6,32,31,13,11,7,12,9,16,15,14,17,8,10,18,20,19,22,21,42,36,35,39,38,37,40,41,33,43,34/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;;;;s2s10;s5;s6;s8;s9s14;s13;s16;s17;s4s7;s3s8s9;s10s12s19;s5s7s8;s19;s20;;;;s27;s27;;s9s25s28;s26s29s30;s6s18;s10s21;s12;s13;s14;s15;s16;s17;s22;s30;s11s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-3.3,.5317,0;-5.9101,-.9745,0;-2.4181,1.0305,0;-5.0406,-.4727,0;-2.4286,-1.992,0;-8.9162,.2247,0;-3.3021,-.4767,0;-1.5558,-.4887,0;-.5845,.821,0;-5.0546,-2.4904,0;-5.9152,-1.9812,0;-3.3027,-2.4931,0;-9.9066,.0531,0;-.6003,-.8095,0;;-10.2488,-.8866,0;-9.6105,-1.6565,0;-8.62,-1.4849,0;-4.1705,-.9833,0;-1.5459,.519,0;-4.1709,-1.9916,0;-2.4298,-.9881,0;-5.0384,-1.4801,0;-.7427,-.0767,0;-.3632,2.8244,0;-3.7894,5.6986,0;-2.0763,4.2615,0;-1.6785,3.344,0;-2.4742,5.1789,0;-3.2698,7.0139,0;-1.2807,2.4266,0;-2.872,6.0964,0;-8.2679,-.5435,0;-4.1807,-3.0063,0;-2.1807,-3.836,0;-11.6297,.3588,0;.9066,-1.6993,0;1.3118,1.1583,0;-11.379,-2.2227,0;-9.0185,-3.3033,0;-3.2972,-1.4857,0;-3.6676,7.9313,0;-7.6365,-1.6654,0;-3.7928,.447,0;-3.4679,1.0027,0;-6.4028,-1.0596,0;-6.0803,-.5043,0;-2.7364,1.4161,0;-2.0938,1.4111,0;-5.361,-.0889,0;-4.7174,-.0912,0;-1.9362,-1.9053,0;-2.2584,-2.4621,0;-9.0867,.6947,0;-8.4834,.4751,0;-2.868,-.2286,0;-1.987,-.2356,0;-.1491,1.0668,0;-5.309,-2.9208,0;-6.0903,-2.4495,0;-3.6245,-2.8757,0;-9.9056,.5531,0;-.8081,-1.2643,0;.3683,-.3382,0;-10.6813,-.6357,0;-10.0447,-1.9043,0;-8.6225,-1.9849,0;-5.2868,-1.0461,0;-4.79,-1.914,0;-5.4723,-1.7284,0;-1.0405,-.4783,0;-.4448,.3249,0;-.3411,-.3745,0;-.1643,2.3656,0;-.5621,3.2831,0;.0955,3.0233,0;-3.5905,5.2399,0;-3.9883,6.1573,0;-4.2482,5.4997,0;-2.5351,4.0626,0;-1.6176,4.4604,0;-1.2198,3.5429,0;-2.1372,3.1451,0;-2.9329,4.98,0;-2.0154,5.3779,0;-2.8111,7.2128,0;-3.7285,6.815,0;-1.7394,2.2276,0;-2.4132,6.2953,0;-2.3527,-4.3055,0;-11.8002,.8288,0;.9017,-2.1992,0;1.7858,.9992,0;-11.871,-2.1339,0;-9.3414,-3.685,0;-3.7295,-1.2345,0;-4.1643,7.9884,0;
Duplicates	ChEBI186822_s0_t0;ChEBI186822_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186822_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186822_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186822_s0_t0.sdf