CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190322_s0 (104400)

Formula C₃₆H₆₂O₁₁

MW 670.88

InChIKey JFTBERIHMIFXML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 16

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 2.49

logP 2.7637

PSA 189.53

MR 176.117

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.3345

PM7_Total_Energy_ev -8504.92712

PM7_Electronic_Energy_ev -106595.81536

PM7_Dipole_Debye 3.4964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev 0.674

PM7_COSMO_Area_square_ang 593.38

PM7_COSMO_Volue_cubic_ang 837.54

PM7_Electron_Affinity_ev -0.674

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 10.513

PM7_Global_Hardness_ev 5.2565

PM7_Global_Softness_ev 0.19024065442785124

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.314125

PM7_Electrophilicity_ev 1.9974608817654333

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(~{E},1~{S})-5-hydroperoxy-1,5-dimethyl-1-[(3~{R},5~{S},6~{S},8~{S},9~{R},10~{S},12~{R},13~{S},14~{S},17~{R})-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-3-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C(=CC(C)(C)OO)CC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)(C)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@]3([C@H]2[C@H](O)C[C@H]2[C@]3(C)C[C@@H]([C@H]3[C@@]2(C)CC[C@H](C3(C)C)O)O)C)(C/C=C/C(OO)(C)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3

InChI_3D 1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29-,30-,33+,34+,35+,36+/m1/s1

AuxInfo 1/0/N:30,31,28,29,25,26,27,32,1,3,4,2,33,6,5,7,8,34,12,14,15,19,9,13,10,17,16,18,11,20,35,24,21,22,23,36,44,39,40,38,42,41,43,45,37,46,47/E:(1,2)(3,4)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;s16;s16;s17;s18;s6s9s11;s5s10;s8s9s22;s11s13;s21;s22;s23;s24;s24;;;;s1;s19;s2s30s31;s12s32s33;s19s20;s13;s14;s15;s16;s17;s18;s34;;s20s36;s35s45;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s41;s42;s43;s44;s45;/rC:3.4356,2.688,0;3.6054,1.7025,0;3.0412,4.5152,0;1.3382,10.5571,0;3.9182,5.0163,0;1.3264,9.5515,0;1.3079,7.5514,0;3.9298,8.0343,0;2.1854,8.046,0;2.1762,6.0294,0;3.0718,9.5454,0;2.1639,5.0215,0;2.212,11.0548,0;1.3042,6.5393,0;3.9342,9.0393,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1973,9.0488,0;3.0532,6.5304,0;3.0573,7.536,0;3.074,10.547,0;3.0586,8.5406,0;4.7455,6.976,0;2.1888,7.0402,0;4.7961,10.2355,0;3.6834,12.1874,0;4.8894,2.2951,0;4.198,.4184,0;.6206,3.7251,0;2.4973,3.0337,0;-1.4725,3.1448,0;4.5437,1.3568,0;1.5589,3.3794,0;0,2.0104,0;1.0963,12.403,0;-.4179,6.8506,0;5.656,8.7263,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.6518,.0256,0;1.2132,2.441,0;5.4821,1.011,0;3.8199,3.0078,0;3.2211,1.3826,0;2.7193,4.1326,0;3.3614,4.1312,0;1.1709,11.0282,0;.845,10.475,0;4.1663,4.5821,0;4.3524,5.2643,0;.8347,9.6422,0;1.1536,9.0824,0;1.1407,8.0226,0;.815,7.4674,0;4.0987,7.5637,0;4.4226,8.1189,0;1.7552,8.3008,0;2.6071,5.7757,0;2.6399,9.7974,0;1.6722,5.1123,0;2.5364,11.4353,0;1.1309,6.0703,0;4.1081,9.5081,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3127,8.9712,0;2.8044,8.1099,0;3.4892,8.2864,0;4.8728,6.4925,0;4.6181,7.4596,0;5.229,7.1034,0;1.9409,7.4745,0;2.4367,6.606,0;1.7546,6.7924,0;4.7071,9.7434,0;4.8851,10.7275,0;5.2881,10.1465,0;4.1521,12.0133,0;3.2147,12.3615,0;3.8575,12.6562,0;4.4203,2.468,0;5.3586,2.1222,0;5.0623,2.7643,0;4.6672,.2456,0;3.7288,.5913,0;4.0251,-.0508,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.2705,12.8717,0;-.7409,6.4689,0;5.9794,9.1077,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;6.121,-.1473,0;

Duplicates ChEBI190322_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190322_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190322_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190322_s0.sdf

Formula	C₃₆H₆₂O₁₁
MW	670.88
InChIKey	JFTBERIHMIFXML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	16
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	2.49
logP	2.7637
PSA	189.53
MR	176.117
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.3345
PM7_Total_Energy_ev	-8504.92712
PM7_Electronic_Energy_ev	-106595.81536
PM7_Dipole_Debye	3.4964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	0.674
PM7_COSMO_Area_square_ang	593.38
PM7_COSMO_Volue_cubic_ang	837.54
PM7_Electron_Affinity_ev	-0.674
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	10.513
PM7_Global_Hardness_ev	5.2565
PM7_Global_Softness_ev	0.19024065442785124
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.314125
PM7_Electrophilicity_ev	1.9974608817654333
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(~{E},1~{S})-5-hydroperoxy-1,5-dimethyl-1-[(3~{R},5~{S},6~{S},8~{S},9~{R},10~{S},12~{R},13~{S},14~{S},17~{R})-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-3-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=CC(C)(C)OO)CC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)(C)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@]3([C@H]2[C@H](O)C[C@H]2[C@]3(C)C[C@@H]([C@H]3[C@@]2(C)CC[C@H](C3(C)C)O)O)C)(C/C=C/C(OO)(C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3
InChI_3D	1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29-,30-,33+,34+,35+,36+/m1/s1
AuxInfo	1/0/N:30,31,28,29,25,26,27,32,1,3,4,2,33,6,5,7,8,34,12,14,15,19,9,13,10,17,16,18,11,20,35,24,21,22,23,36,44,39,40,38,42,41,43,45,37,46,47/E:(1,2)(3,4)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;s16;s16;s17;s18;s6s9s11;s5s10;s8s9s22;s11s13;s21;s22;s23;s24;s24;;;;s1;s19;s2s30s31;s12s32s33;s19s20;s13;s14;s15;s16;s17;s18;s34;;s20s36;s35s45;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s41;s42;s43;s44;s45;/rC:3.4356,2.688,0;3.6054,1.7025,0;3.0412,4.5152,0;1.3382,10.5571,0;3.9182,5.0163,0;1.3264,9.5515,0;1.3079,7.5514,0;3.9298,8.0343,0;2.1854,8.046,0;2.1762,6.0294,0;3.0718,9.5454,0;2.1639,5.0215,0;2.212,11.0548,0;1.3042,6.5393,0;3.9342,9.0393,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1973,9.0488,0;3.0532,6.5304,0;3.0573,7.536,0;3.074,10.547,0;3.0586,8.5406,0;4.7455,6.976,0;2.1888,7.0402,0;4.7961,10.2355,0;3.6834,12.1874,0;4.8894,2.2951,0;4.198,.4184,0;.6206,3.7251,0;2.4973,3.0337,0;-1.4725,3.1448,0;4.5437,1.3568,0;1.5589,3.3794,0;0,2.0104,0;1.0963,12.403,0;-.4179,6.8506,0;5.656,8.7263,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.6518,.0256,0;1.2132,2.441,0;5.4821,1.011,0;3.8199,3.0078,0;3.2211,1.3826,0;2.7193,4.1326,0;3.3614,4.1312,0;1.1709,11.0282,0;.845,10.475,0;4.1663,4.5821,0;4.3524,5.2643,0;.8347,9.6422,0;1.1536,9.0824,0;1.1407,8.0226,0;.815,7.4674,0;4.0987,7.5637,0;4.4226,8.1189,0;1.7552,8.3008,0;2.6071,5.7757,0;2.6399,9.7974,0;1.6722,5.1123,0;2.5364,11.4353,0;1.1309,6.0703,0;4.1081,9.5081,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3127,8.9712,0;2.8044,8.1099,0;3.4892,8.2864,0;4.8728,6.4925,0;4.6181,7.4596,0;5.229,7.1034,0;1.9409,7.4745,0;2.4367,6.606,0;1.7546,6.7924,0;4.7071,9.7434,0;4.8851,10.7275,0;5.2881,10.1465,0;4.1521,12.0133,0;3.2147,12.3615,0;3.8575,12.6562,0;4.4203,2.468,0;5.3586,2.1222,0;5.0623,2.7643,0;4.6672,.2456,0;3.7288,.5913,0;4.0251,-.0508,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.2705,12.8717,0;-.7409,6.4689,0;5.9794,9.1077,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;6.121,-.1473,0;
Duplicates	ChEBI190322_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190322_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190322_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190322_s0.sdf