CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186414 (100950)

Formula C₃₇H₆₄O₉

MW 652.91

InChIKey WTSNEXSNFSFTFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 4.37

logP 3.9497

PSA 149.07

MR 178.153

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.3656

PM7_Total_Energy_ev -8066.82079

PM7_Electronic_Energy_ev -102413.8604

PM7_Dipole_Debye 4.09669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev 1.118

PM7_COSMO_Area_square_ang 602.61

PM7_COSMO_Volue_cubic_ang 844.98

PM7_Electron_Affinity_ev -1.118

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 10.075

PM7_Global_Hardness_ev 5.0375

PM7_Global_Softness_ev 0.19851116625310175

PM7_Chemical_Potential_ev -3.9195

PM7_Electronigativity_ev 3.9195

PM7_Back_Donation_Energy_ev -1.259375

PM7_Electrophilicity_ev 1.524811935483871

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-3,12-dihydroxy-17-[(1~{S})-1-methoxy-1,5-dimethyl-hex-4-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(C)C)CCC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)(C)OC

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@](CCC=C(C)C)(OC)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3

InChI_3D 1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,34+,35+,36+,37-/m0/s1

AuxInfo 1/0/N:25,26,30,31,27,28,29,32,33,34,1,3,4,36,6,5,7,8,35,2,12,14,15,19,9,13,10,17,16,18,11,20,24,21,22,23,37,44,40,39,42,41,43,46,45,38/E:(1,2)(3,4)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;s16;s16;s17;s18;s6s9s11;s5s10;s8s9s22;s11s13;s2;s2;s21;s22;s23;s24;s24;;;s1;s19;s34;s12s32s36;s19s20;s13;s14;s16;s17;s18;s35;s15s20;s33s37;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;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s42;s43;s44;/rC:-5.9418,8.9051,0;-5.9391,9.9051,0;-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;1.1412,5.977,0;-.8437,6.3336,0;2.4654,4.8454,0;-1.8344,6.5194,0;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;-5.0718,10.4029,0;-6.8039,10.4074,0;1.4779,5.0316,0;-.4171,4.3869,0;.1499,6.1469,0;2.8479,3.028,0;4.9625,3.7876,0;-2.8453,8.2631,0;-4.3521,5.6689,0;-5.077,8.4029,0;-2.5903,1.1954,0;-4.2123,7.9006,0;-3.3476,7.3983,0;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;1.2132,2.441,0;-3.8499,6.5336,0;-6.3754,8.6563,0;-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;1.4664,6.3568,0;-1.1678,5.9528,0;2.788,5.2274,0;-1.6602,6.9881,0;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;-4.8229,9.9692,0;-5.3207,10.8365,0;-4.6381,10.6517,0;-6.5527,10.8397,0;-7.055,9.975,0;-7.2362,10.6585,0;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;-3.2777,8.5142,0;-2.5942,8.6954,0;-2.413,8.0119,0;-3.9198,5.4178,0;-4.7845,5.92,0;-4.6033,5.2365,0;-4.8259,8.8352,0;-5.3282,7.9705,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.9612,8.333,0;-4.4635,7.4682,0;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;

Duplicates ChEBI186414

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186414.sdf

Formula	C₃₇H₆₄O₉
MW	652.91
InChIKey	WTSNEXSNFSFTFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	4.37
logP	3.9497
PSA	149.07
MR	178.153
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.3656
PM7_Total_Energy_ev	-8066.82079
PM7_Electronic_Energy_ev	-102413.8604
PM7_Dipole_Debye	4.09669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	1.118
PM7_COSMO_Area_square_ang	602.61
PM7_COSMO_Volue_cubic_ang	844.98
PM7_Electron_Affinity_ev	-1.118
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	10.075
PM7_Global_Hardness_ev	5.0375
PM7_Global_Softness_ev	0.19851116625310175
PM7_Chemical_Potential_ev	-3.9195
PM7_Electronigativity_ev	3.9195
PM7_Back_Donation_Energy_ev	-1.259375
PM7_Electrophilicity_ev	1.524811935483871
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-3,12-dihydroxy-17-[(1~{S})-1-methoxy-1,5-dimethyl-hex-4-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(C)C)CCC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)(C)OC
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@](CCC=C(C)C)(OC)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3
InChI_3D	1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,34+,35+,36+,37-/m0/s1
AuxInfo	1/0/N:25,26,30,31,27,28,29,32,33,34,1,3,4,36,6,5,7,8,35,2,12,14,15,19,9,13,10,17,16,18,11,20,24,21,22,23,37,44,40,39,42,41,43,46,45,38/E:(1,2)(3,4)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;s16;s16;s17;s18;s6s9s11;s5s10;s8s9s22;s11s13;s2;s2;s21;s22;s23;s24;s24;;;s1;s19;s34;s12s32s36;s19s20;s13;s14;s16;s17;s18;s35;s15s20;s33s37;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;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s42;s43;s44;/rC:-5.9418,8.9051,0;-5.9391,9.9051,0;-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;1.1412,5.977,0;-.8437,6.3336,0;2.4654,4.8454,0;-1.8344,6.5194,0;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;-5.0718,10.4029,0;-6.8039,10.4074,0;1.4779,5.0316,0;-.4171,4.3869,0;.1499,6.1469,0;2.8479,3.028,0;4.9625,3.7876,0;-2.8453,8.2631,0;-4.3521,5.6689,0;-5.077,8.4029,0;-2.5903,1.1954,0;-4.2123,7.9006,0;-3.3476,7.3983,0;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;1.2132,2.441,0;-3.8499,6.5336,0;-6.3754,8.6563,0;-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;1.4664,6.3568,0;-1.1678,5.9528,0;2.788,5.2274,0;-1.6602,6.9881,0;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;-4.8229,9.9692,0;-5.3207,10.8365,0;-4.6381,10.6517,0;-6.5527,10.8397,0;-7.055,9.975,0;-7.2362,10.6585,0;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;-3.2777,8.5142,0;-2.5942,8.6954,0;-2.413,8.0119,0;-3.9198,5.4178,0;-4.7845,5.92,0;-4.6033,5.2365,0;-4.8259,8.8352,0;-5.3282,7.9705,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.9612,8.333,0;-4.4635,7.4682,0;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;
Duplicates	ChEBI186414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186414.sdf