CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182972_s0 (97861)

Formula C₃₆H₅₆O₁₁

MW 664.83

InChIKey KISJFUMXCJBLJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.41

logP 1.5737

PSA 194.21

MR 173.349

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.59334

PM7_Total_Energy_ev -8425.60498

PM7_Electronic_Energy_ev -100258.99028

PM7_Dipole_Debye 7.27743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 600.21

PM7_COSMO_Volue_cubic_ang 827.94

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 9.895

PM7_Global_Hardness_ev 4.9475

PM7_Global_Softness_ev 0.20212228398180898

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.236875

PM7_Electrophilicity_ev 1.9171682920667004

OPENEYE_Name (2~{S},3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-2,16-dihydroxy-17-[(1~{S})-1-hydroxy-1,5-dimethyl-2-oxo-hex-5-enyl]-4,4,9,13,14-pentamethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

SMILES C1=C2C(CC(C(C2(C)C)OC3C(C(C(C(O3)CO)O)O)O)O)C4(C(=O)CC5(C(C(CC5(C4C1)C)O)C(C(=O)CCC(=C)C)(C)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[C@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@H]3[C@@](C(=O)CCC(=C)C)(O)C)O)C)C2(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3

InChI_3D 1S/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3/t19-,20-,21+,22+,23+,26+,27-,28+,29+,30+,31-,33-,34+,35-,36+/m0/s1

AuxInfo 1/0/N:4,26,27,28,31,30,29,32,33,1,7,34,9,10,8,35,5,2,11,14,15,20,12,6,3,17,16,18,13,19,21,22,25,24,23,36,45,40,41,38,37,43,42,44,46,39,47/E:(3,4)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3;;;s2s9;s7;;s9;s10s13;;s16;s16;s14;s17;s18;s2s19;s3s11s12;s8s13;s10s12s24;s5;s22;s22;s23;s24;s25;;s5;s6s33;s20;s6s13s32;d3;d6;s20s21;s14;s15;s16;s17;s18;s35;s36;s19s21;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:3.0331,7.2597,0;2.3875,6.4961,0;.0618,7.7916,0;-5.0299,11.1427,0;-4.6815,12.08,0;-1.7236,12.5808,0;2.6954,8.2063,0;-.2776,8.7451,0;.7432,5.911,0;1.6828,11.0494,0;1.3979,6.6743,0;1.707,8.3867,0;.0297,10.4622,0;1.088,4.9664,0;.6891,11.231,0;;-.8675,.4975,0;.8675,.4975,0;2.0775,4.7869,0;-.8675,1.5027,0;.8675,1.5027,0;2.7221,5.552,0;1.0537,7.6162,0;.3757,9.5155,0;1.3693,9.334,0;-5.3191,12.8504,0;3.5913,6.0465,0;3.8414,4.2068,0;2.0382,7.4407,0;1.0204,10.2801,0;2.366,9.4147,0;-1.8565,11.1729,0;-3.6956,12.2469,0;-2.7096,12.4139,0;-1.2132,2.441,0;-1.0861,11.8104,0;-.5839,7.028,0;-1.3752,13.5182,0;0,2.0104,0;-.6357,4.6642,0;1.3004,12.8707,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;-.3157,12.448,0;1.4725,3.1448,0;3.5251,7.1704,0;-4.7112,10.7575,0;-5.5229,11.0592,0;2.6985,8.7063,0;3.1884,8.29,0;-.7122,8.4979,0;-.5967,9.13,0;.3095,5.6623,0;.4244,6.2962,0;1.7727,11.5412,0;2.1747,10.9595,0;1.5655,6.2032,0;1.2151,8.4764,0;-.404,10.2134,0;1.0866,4.4664,0;.2585,11.485,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;2.5098,4.5356,0;-1.3597,1.4149,0;1.3597,1.4149,0;-4.9339,13.1692,0;-5.7043,12.5316,0;-5.6379,13.2356,0;3.344,6.4811,0;3.8385,5.612,0;4.0259,6.2938,0;4.2258,4.5266,0;3.4571,3.887,0;4.1612,3.8224,0;2.126,7.9329,0;1.9504,6.9484,0;2.5304,7.3529,0;.6381,10.6024,0;1.4026,9.9577,0;1.3427,10.6623,0;2.3257,9.9131,0;2.8644,9.4551,0;2.4064,8.9164,0;-2.1753,11.5581,0;-1.5377,10.7877,0;-2.2417,10.8541,0;-3.779,12.7399,0;-3.6121,11.754,0;-2.7931,12.9069,0;-2.6261,11.9209,0;-1.6824,2.2682,0;-.744,2.6139,0;-.9567,5.0475,0;1.7935,12.9537,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;-.3991,12.941,0;

Duplicates ChEBI182972_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182972_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182972_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182972_s0.sdf

Formula	C₃₆H₅₆O₁₁
MW	664.83
InChIKey	KISJFUMXCJBLJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.41
logP	1.5737
PSA	194.21
MR	173.349
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.59334
PM7_Total_Energy_ev	-8425.60498
PM7_Electronic_Energy_ev	-100258.99028
PM7_Dipole_Debye	7.27743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	600.21
PM7_COSMO_Volue_cubic_ang	827.94
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	9.895
PM7_Global_Hardness_ev	4.9475
PM7_Global_Softness_ev	0.20212228398180898
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.236875
PM7_Electrophilicity_ev	1.9171682920667004
OPENEYE_Name	(2~{S},3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-2,16-dihydroxy-17-[(1~{S})-1-hydroxy-1,5-dimethyl-2-oxo-hex-5-enyl]-4,4,9,13,14-pentamethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES	C1=C2C(CC(C(C2(C)C)OC3C(C(C(C(O3)CO)O)O)O)O)C4(C(=O)CC5(C(C(CC5(C4C1)C)O)C(C(=O)CCC(=C)C)(C)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[C@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@H]3[C@@](C(=O)CCC(=C)C)(O)C)O)C)C2(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3
InChI_3D	1S/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3/t19-,20-,21+,22+,23+,26+,27-,28+,29+,30+,31-,33-,34+,35-,36+/m0/s1
AuxInfo	1/0/N:4,26,27,28,31,30,29,32,33,1,7,34,9,10,8,35,5,2,11,14,15,20,12,6,3,17,16,18,13,19,21,22,25,24,23,36,45,40,41,38,37,43,42,44,46,39,47/E:(3,4)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3;;;s2s9;s7;;s9;s10s13;;s16;s16;s14;s17;s18;s2s19;s3s11s12;s8s13;s10s12s24;s5;s22;s22;s23;s24;s25;;s5;s6s33;s20;s6s13s32;d3;d6;s20s21;s14;s15;s16;s17;s18;s35;s36;s19s21;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:3.0331,7.2597,0;2.3875,6.4961,0;.0618,7.7916,0;-5.0299,11.1427,0;-4.6815,12.08,0;-1.7236,12.5808,0;2.6954,8.2063,0;-.2776,8.7451,0;.7432,5.911,0;1.6828,11.0494,0;1.3979,6.6743,0;1.707,8.3867,0;.0297,10.4622,0;1.088,4.9664,0;.6891,11.231,0;;-.8675,.4975,0;.8675,.4975,0;2.0775,4.7869,0;-.8675,1.5027,0;.8675,1.5027,0;2.7221,5.552,0;1.0537,7.6162,0;.3757,9.5155,0;1.3693,9.334,0;-5.3191,12.8504,0;3.5913,6.0465,0;3.8414,4.2068,0;2.0382,7.4407,0;1.0204,10.2801,0;2.366,9.4147,0;-1.8565,11.1729,0;-3.6956,12.2469,0;-2.7096,12.4139,0;-1.2132,2.441,0;-1.0861,11.8104,0;-.5839,7.028,0;-1.3752,13.5182,0;0,2.0104,0;-.6357,4.6642,0;1.3004,12.8707,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;-.3157,12.448,0;1.4725,3.1448,0;3.5251,7.1704,0;-4.7112,10.7575,0;-5.5229,11.0592,0;2.6985,8.7063,0;3.1884,8.29,0;-.7122,8.4979,0;-.5967,9.13,0;.3095,5.6623,0;.4244,6.2962,0;1.7727,11.5412,0;2.1747,10.9595,0;1.5655,6.2032,0;1.2151,8.4764,0;-.404,10.2134,0;1.0866,4.4664,0;.2585,11.485,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;2.5098,4.5356,0;-1.3597,1.4149,0;1.3597,1.4149,0;-4.9339,13.1692,0;-5.7043,12.5316,0;-5.6379,13.2356,0;3.344,6.4811,0;3.8385,5.612,0;4.0259,6.2938,0;4.2258,4.5266,0;3.4571,3.887,0;4.1612,3.8224,0;2.126,7.9329,0;1.9504,6.9484,0;2.5304,7.3529,0;.6381,10.6024,0;1.4026,9.9577,0;1.3427,10.6623,0;2.3257,9.9131,0;2.8644,9.4551,0;2.4064,8.9164,0;-2.1753,11.5581,0;-1.5377,10.7877,0;-2.2417,10.8541,0;-3.779,12.7399,0;-3.6121,11.754,0;-2.7931,12.9069,0;-2.6261,11.9209,0;-1.6824,2.2682,0;-.744,2.6139,0;-.9567,5.0475,0;1.7935,12.9537,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;-.3991,12.941,0;
Duplicates	ChEBI182972_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182972_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182972_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182972_s0.sdf