CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193034 (106493)

Formula C₃₄H₄₈O₁₂

MW 648.75

InChIKey GHMBTUCPPDHSEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.66

logP 0.292

PSA 195.74

MR 161.073

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.86944

PM7_Total_Energy_ev -8366.71746

PM7_Electronic_Energy_ev -90088.49555

PM7_Dipole_Debye 6.18822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 581.28

PM7_COSMO_Volue_cubic_ang 758.18

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 2.6152219557195573

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},10~{R},11~{S},14~{S},15~{S},18~{S})-5,15-dihydroxy-10,14-dimethyl-15-[(1~{R})-1-[(2~{R})-4-methyl-6-oxo-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

SMILES C1=CCC2(C3C(O3)C4C(C2(C1=O)C)CCC5(C4CCC5(C(C6CC(=C(C(=O)O6)COC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)C(=O)C=CC3)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H48O12/c1-15-12-20(44-29(40)17(15)14-43-30-26(39)25(38)24(37)21(13-35)45-30)16(2)33(41)11-8-18-23-19(7-10-31(18,33)3)32(4)22(36)6-5-9-34(32,42)28-27(23)46-28/h5-6,16,18-21,23-28,30,35,37-39,41-42H,7-14H2,1-4H3

InChI_3D 1S/C34H48O12/c1-15-12-20(44-29(40)17(15)14-43-30-26(39)25(38)24(37)21(13-35)45-30)16(2)33(41)11-8-18-23-19(7-10-31(18,33)3)32(4)22(36)6-5-9-34(32,42)28-27(23)46-28/h5-6,16,18-21,23-28,30,35,37-39,41-42H,7-14H2,1-4H3/t16-,18+,19+,20-,21-,23+,24-,25+,26-,27+,28+,30-,31+,32+,33+,34+/m1/s1

AuxInfo 1/0/N:28,31,30,29,2,1,9,10,7,11,12,8,33,32,4,34,3,14,13,21,22,5,15,19,18,20,16,17,6,23,25,24,27,26,45,35,41,40,42,36,44,43,46,37,39,38/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;s9;s10;s13s14;s15;s16;;s18;s18;s8;s19;s20;s5s13;s11s14;s7s17s24;s12s25;s4;s24;s25;;s3;s22;s21s27s31;d5;d6;s6s21;s16s17;s22s23;s18;s19;s20;s26;s27;s33;s23s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;s45;/rC:2.6621,7.833,0;1.9455,8.5305,0;-.8675,.4975,0;;2.4163,6.8637,0;-.8675,1.5027,0;.9831,8.2586,0;.8675,.4975,0;1.9249,4.925,0;-.8846,3.9153,0;1.6791,3.9557,0;-.7148,2.9298,0;1.2083,5.6225,0;.0002,4.3813,0;.2459,5.3506,0;-.4707,6.0481,0;-.225,7.0175,0;-5.0906,-1.6086,0;-5.4404,-.6717,0;-4.1054,-1.7798,0;.8675,1.5027,0;-4.7985,.1018,0;-3.4634,-1.0063,0;1.454,6.5918,0;.7168,3.6838,0;.7374,7.2893,0;.2749,2.7868,0;0,-1,0;1.6997,7.5612,0;.9625,4.6532,0;2.1516,2.0953,0;-1.7328,-.0038,0;-4.2153,1.7518,0;1.2132,2.441,0;3.1329,6.1662,0;-1.735,2.0001,0;0,2.0104,0;-1.1873,6.7456,0;-3.8067,-.0616,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;-.5167,8.5099,0;-.1552,1.0904,0;-3.882,2.6946,0;-2.5981,-.505,0;3.1432,7.9689,0;2.0683,9.0152,0;.4845,8.2955,0;.9328,8.7561,0;1.36,.5838,0;1.0376,.0273,0;2.2061,5.3384,0;2.3808,4.7198,0;-1.3658,3.7794,0;-1.0701,4.3796,0;2.1778,3.9188,0;1.7294,3.4582,0;-.7343,2.4302,0;-1.2138,2.8969,0;.85,5.9712,0;-.0714,3.8864,0;-.2353,5.2147,0;-.8194,5.6898,0;.1333,6.6687,0;-5.5825,-1.6985,0;-5.7643,-.2907,0;-4.2748,-2.2502,0;1.3597,1.4149,0;-5.2333,.3486,0;-3.1407,-1.3882,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.2151,7.684,0;2.1844,7.4383,0;1.8226,8.0458,0;.4778,4.776,0;1.4472,4.5303,0;1.0854,5.1378,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.6867,1.9184,0;-3.7439,1.5851,0;1.3861,2.9102,0;-5.5148,-3.6105,0;-7.3844,-1.3109,0;-2.5838,-3.1481,0;-.9978,8.374,0;.2031,.7417,0;-4.207,3.0746,0;

Duplicates ChEBI193034

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193034.sdf

Formula	C₃₄H₄₈O₁₂
MW	648.75
InChIKey	GHMBTUCPPDHSEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.66
logP	0.292
PSA	195.74
MR	161.073
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.86944
PM7_Total_Energy_ev	-8366.71746
PM7_Electronic_Energy_ev	-90088.49555
PM7_Dipole_Debye	6.18822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	581.28
PM7_COSMO_Volue_cubic_ang	758.18
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	2.6152219557195573
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},10~{R},11~{S},14~{S},15~{S},18~{S})-5,15-dihydroxy-10,14-dimethyl-15-[(1~{R})-1-[(2~{R})-4-methyl-6-oxo-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one
SMILES	C1=CCC2(C3C(O3)C4C(C2(C1=O)C)CCC5(C4CCC5(C(C6CC(=C(C(=O)O6)COC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)C(=O)C=CC3)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H48O12/c1-15-12-20(44-29(40)17(15)14-43-30-26(39)25(38)24(37)21(13-35)45-30)16(2)33(41)11-8-18-23-19(7-10-31(18,33)3)32(4)22(36)6-5-9-34(32,42)28-27(23)46-28/h5-6,16,18-21,23-28,30,35,37-39,41-42H,7-14H2,1-4H3
InChI_3D	1S/C34H48O12/c1-15-12-20(44-29(40)17(15)14-43-30-26(39)25(38)24(37)21(13-35)45-30)16(2)33(41)11-8-18-23-19(7-10-31(18,33)3)32(4)22(36)6-5-9-34(32,42)28-27(23)46-28/h5-6,16,18-21,23-28,30,35,37-39,41-42H,7-14H2,1-4H3/t16-,18+,19+,20-,21-,23+,24-,25+,26-,27+,28+,30-,31+,32+,33+,34+/m1/s1
AuxInfo	1/0/N:28,31,30,29,2,1,9,10,7,11,12,8,33,32,4,34,3,14,13,21,22,5,15,19,18,20,16,17,6,23,25,24,27,26,45,35,41,40,42,36,44,43,46,37,39,38/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;s9;s10;s13s14;s15;s16;;s18;s18;s8;s19;s20;s5s13;s11s14;s7s17s24;s12s25;s4;s24;s25;;s3;s22;s21s27s31;d5;d6;s6s21;s16s17;s22s23;s18;s19;s20;s26;s27;s33;s23s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;s45;/rC:2.6621,7.833,0;1.9455,8.5305,0;-.8675,.4975,0;;2.4163,6.8637,0;-.8675,1.5027,0;.9831,8.2586,0;.8675,.4975,0;1.9249,4.925,0;-.8846,3.9153,0;1.6791,3.9557,0;-.7148,2.9298,0;1.2083,5.6225,0;.0002,4.3813,0;.2459,5.3506,0;-.4707,6.0481,0;-.225,7.0175,0;-5.0906,-1.6086,0;-5.4404,-.6717,0;-4.1054,-1.7798,0;.8675,1.5027,0;-4.7985,.1018,0;-3.4634,-1.0063,0;1.454,6.5918,0;.7168,3.6838,0;.7374,7.2893,0;.2749,2.7868,0;0,-1,0;1.6997,7.5612,0;.9625,4.6532,0;2.1516,2.0953,0;-1.7328,-.0038,0;-4.2153,1.7518,0;1.2132,2.441,0;3.1329,6.1662,0;-1.735,2.0001,0;0,2.0104,0;-1.1873,6.7456,0;-3.8067,-.0616,0;-5.0829,-3.3585,0;-6.9495,-1.5578,0;-2.586,-2.6481,0;-.5167,8.5099,0;-.1552,1.0904,0;-3.882,2.6946,0;-2.5981,-.505,0;3.1432,7.9689,0;2.0683,9.0152,0;.4845,8.2955,0;.9328,8.7561,0;1.36,.5838,0;1.0376,.0273,0;2.2061,5.3384,0;2.3808,4.7198,0;-1.3658,3.7794,0;-1.0701,4.3796,0;2.1778,3.9188,0;1.7294,3.4582,0;-.7343,2.4302,0;-1.2138,2.8969,0;.85,5.9712,0;-.0714,3.8864,0;-.2353,5.2147,0;-.8194,5.6898,0;.1333,6.6687,0;-5.5825,-1.6985,0;-5.7643,-.2907,0;-4.2748,-2.2502,0;1.3597,1.4149,0;-5.2333,.3486,0;-3.1407,-1.3882,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.2151,7.684,0;2.1844,7.4383,0;1.8226,8.0458,0;.4778,4.776,0;1.4472,4.5303,0;1.0854,5.1378,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.6867,1.9184,0;-3.7439,1.5851,0;1.3861,2.9102,0;-5.5148,-3.6105,0;-7.3844,-1.3109,0;-2.5838,-3.1481,0;-.9978,8.374,0;.2031,.7417,0;-4.207,3.0746,0;
Duplicates	ChEBI193034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193034.sdf