CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186360_s0 (100897)

Formula C₃₆H₆₂O₉

MW 638.88

InChIKey SLPPUMWTJMNBCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.66

logP 3.2956

PSA 160.07

MR 173.423

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.96152

PM7_Total_Energy_ev -7917.35235

PM7_Electronic_Energy_ev -102109.42227

PM7_Dipole_Debye 2.87331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev 1.21

PM7_COSMO_Area_square_ang 558.81

PM7_COSMO_Volue_cubic_ang 825.1

PM7_Electron_Affinity_ev -1.21

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 10.346

PM7_Global_Hardness_ev 5.173

PM7_Global_Softness_ev 0.19331142470520007

PM7_Chemical_Potential_ev -3.963

PM7_Electronigativity_ev 3.963

PM7_Back_Donation_Energy_ev -1.29325

PM7_Electrophilicity_ev 1.5180136284554417

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

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

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]4([C@@H]2C(C)(C)[C@H](O)CC4)C)C[C@@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/CCC(O)(C)C)/C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3

InChI_3D 1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30+,31+,34+,35-,36+/m1/s1

AuxInfo 1/0/N:25,31,32,29,30,26,27,28,33,1,3,4,35,6,5,7,8,34,2,9,14,15,19,10,13,11,17,16,18,12,20,36,24,21,22,23,43,39,38,41,40,42,44,45,37/E:(2,3)(4,5)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s2s3;s7;s9;;s4;s7s11;s8s12;;s16;s16;s17;s18;s6s10s12;s5s11;s8s10s22;s12s13;s2;s21;s22;s23;s24;s24;;;s1;s19;s33;s31s32s35;s19s20;s13;s14;s16;s17;s18;s34;s36;s15s20;s1;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;s35;s35;s38;s39;s40;s41;s42;s43;s44;/rC:-3.5664,6.5239,0;-2.6991,7.0216,0;-2.4842,5.7425,0;3.7607,6.3787,0;-2.1418,4.7922,0;2.7723,6.5636,0;.8052,6.9266,0;.829,4.2606,0;-1.8344,6.5194,0;1.1412,5.977,0;-.8437,6.3336,0;2.4654,4.8454,0;4.1004,5.4322,0;-.1911,7.1046,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1269,5.7924,0;-.5013,5.3834,0;.4886,5.206,0;3.4516,4.6706,0;-2.6965,8.0216,0;1.4779,5.0316,0;-.4171,4.3869,0;.1499,6.1469,0;2.8479,3.028,0;4.9625,3.7876,0;-6.6628,7.166,0;-7.0253,8.533,0;-4.4311,7.0262,0;-2.5903,1.1954,0;-5.2958,7.5284,0;-6.1605,8.0307,0;0,2.0104,0;5.6207,6.2988,0;.4123,8.7473,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-5.6583,8.8954,0;1.2132,2.441,0;-3.5677,6.0239,0;-2.8056,6.1255,0;-2.9177,5.4932,0;4.2537,6.4623,0;3.7649,6.8787,0;-2.6122,4.6227,0;-1.9723,4.3218,0;2.9463,7.0323,0;2.3399,6.8147,0;1.2982,7.0101,0;.8075,7.4266,0;.3363,4.1754,0;.8274,3.7606,0;-1.6602,6.9881,0;1.4664,6.3568,0;-1.1678,5.9528,0;2.788,5.2274,0;4.4193,5.0471,0;-.6232,7.3562,0;2.25,3.831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.1965,8.0203,0;-2.6951,8.5216,0;-3.1965,8.0229,0;1.8582,4.7071,0;1.0975,5.3562,0;1.1533,4.6513,0;-.9153,4.3448,0;.0811,4.429,0;-.375,3.8887,0;.6204,6.3163,0;-.3205,5.9776,0;-.0194,6.6174,0;2.3786,3.2004,0;3.3173,2.8555,0;2.6755,2.5587,0;4.7102,3.3559,0;5.2148,4.2193,0;5.3942,3.5353,0;-6.2305,6.9148,0;-7.0952,7.4171,0;-6.9139,6.7336,0;-7.2764,8.1006,0;-6.7741,8.9653,0;-7.4576,8.7841,0;-4.6823,6.5938,0;-4.18,7.4585,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.547,7.0961,0;-5.0447,7.9608,0;6.0523,6.0465,0;.0921,9.1313,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-5.9072,9.3291,0;

Duplicates ChEBI186360_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186360_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186360_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186360_s0.sdf

Formula	C₃₆H₆₂O₉
MW	638.88
InChIKey	SLPPUMWTJMNBCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.66
logP	3.2956
PSA	160.07
MR	173.423
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.96152
PM7_Total_Energy_ev	-7917.35235
PM7_Electronic_Energy_ev	-102109.42227
PM7_Dipole_Debye	2.87331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	1.21
PM7_COSMO_Area_square_ang	558.81
PM7_COSMO_Volue_cubic_ang	825.1
PM7_Electron_Affinity_ev	-1.21
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	10.346
PM7_Global_Hardness_ev	5.173
PM7_Global_Softness_ev	0.19331142470520007
PM7_Chemical_Potential_ev	-3.963
PM7_Electronigativity_ev	3.963
PM7_Back_Donation_Energy_ev	-1.29325
PM7_Electrophilicity_ev	1.5180136284554417
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(3~{R},5~{R},6~{R},8~{S},9~{S},10~{S},12~{S},13~{R},14~{R},17~{S})-3,12-dihydroxy-17-[(~{E})-5-hydroxy-1,5-dimethyl-hex-1-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=C(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C)CCC(C)(C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]4([C@@H]2C(C)(C)[C@H](O)CC4)C)C[C@@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/CCC(O)(C)C)/C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3
InChI_3D	1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30+,31+,34+,35-,36+/m1/s1
AuxInfo	1/0/N:25,31,32,29,30,26,27,28,33,1,3,4,35,6,5,7,8,34,2,9,14,15,19,10,13,11,17,16,18,12,20,36,24,21,22,23,43,39,38,41,40,42,44,45,37/E:(2,3)(4,5)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s2s3;s7;s9;;s4;s7s11;s8s12;;s16;s16;s17;s18;s6s10s12;s5s11;s8s10s22;s12s13;s2;s21;s22;s23;s24;s24;;;s1;s19;s33;s31s32s35;s19s20;s13;s14;s16;s17;s18;s34;s36;s15s20;s1;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;s35;s35;s38;s39;s40;s41;s42;s43;s44;/rC:-3.5664,6.5239,0;-2.6991,7.0216,0;-2.4842,5.7425,0;3.7607,6.3787,0;-2.1418,4.7922,0;2.7723,6.5636,0;.8052,6.9266,0;.829,4.2606,0;-1.8344,6.5194,0;1.1412,5.977,0;-.8437,6.3336,0;2.4654,4.8454,0;4.1004,5.4322,0;-.1911,7.1046,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1269,5.7924,0;-.5013,5.3834,0;.4886,5.206,0;3.4516,4.6706,0;-2.6965,8.0216,0;1.4779,5.0316,0;-.4171,4.3869,0;.1499,6.1469,0;2.8479,3.028,0;4.9625,3.7876,0;-6.6628,7.166,0;-7.0253,8.533,0;-4.4311,7.0262,0;-2.5903,1.1954,0;-5.2958,7.5284,0;-6.1605,8.0307,0;0,2.0104,0;5.6207,6.2988,0;.4123,8.7473,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-5.6583,8.8954,0;1.2132,2.441,0;-3.5677,6.0239,0;-2.8056,6.1255,0;-2.9177,5.4932,0;4.2537,6.4623,0;3.7649,6.8787,0;-2.6122,4.6227,0;-1.9723,4.3218,0;2.9463,7.0323,0;2.3399,6.8147,0;1.2982,7.0101,0;.8075,7.4266,0;.3363,4.1754,0;.8274,3.7606,0;-1.6602,6.9881,0;1.4664,6.3568,0;-1.1678,5.9528,0;2.788,5.2274,0;4.4193,5.0471,0;-.6232,7.3562,0;2.25,3.831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.1965,8.0203,0;-2.6951,8.5216,0;-3.1965,8.0229,0;1.8582,4.7071,0;1.0975,5.3562,0;1.1533,4.6513,0;-.9153,4.3448,0;.0811,4.429,0;-.375,3.8887,0;.6204,6.3163,0;-.3205,5.9776,0;-.0194,6.6174,0;2.3786,3.2004,0;3.3173,2.8555,0;2.6755,2.5587,0;4.7102,3.3559,0;5.2148,4.2193,0;5.3942,3.5353,0;-6.2305,6.9148,0;-7.0952,7.4171,0;-6.9139,6.7336,0;-7.2764,8.1006,0;-6.7741,8.9653,0;-7.4576,8.7841,0;-4.6823,6.5938,0;-4.18,7.4585,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.547,7.0961,0;-5.0447,7.9608,0;6.0523,6.0465,0;.0921,9.1313,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-5.9072,9.3291,0;
Duplicates	ChEBI186360_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186360_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186360_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186360_s0.sdf