CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191776_s0 (105530)

Formula C₃₇H₆₀O₁₂

MW 696.87

InChIKey JSJMNXVHBCPZCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.44

logP 1.4359

PSA 195.6

MR 178.448

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.43525

PM7_Total_Energy_ev -8898.11967

PM7_Electronic_Energy_ev -106226.67943

PM7_Dipole_Debye 3.46123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev 0.716

PM7_COSMO_Area_square_ang 632.69

PM7_COSMO_Volue_cubic_ang 853.52

PM7_Electron_Affinity_ev -0.716

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.1665

PM7_Electronigativity_ev 4.1665

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 1.777749334357399

OPENEYE_Name (2~{R})-2-[(3~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-4,4,9,13,14-pentamethyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]propanal

SMILES C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5(CCC6(C(CCC6(C5C1)C)C(C=O)C)C)C

Canonical_SMILES O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]1([C@@H]2CC=C2[C@H]1CC[C@H](C2(C)C)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)C)C

InChI 1/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3

InChI_3D 1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3/t18-,19+,21+,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33+,35+,36+,37-/m0/s1

AuxInfo 1/0/N:34,29,30,31,33,32,1,5,4,7,6,8,9,10,3,35,36,37,13,2,11,21,22,12,14,18,17,16,15,20,19,24,23,25,26,28,27,38,47,44,43,42,41,46,45,49,40,39,48/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;s9;s2s5;s4;s6;s7;;;s15;s16;s15;s16;s18;s17;s19;s20;s2s14;s9s11s12;s8s12;s10s13s27;s25;s25;s26;s27;s28;;s21;s22;s3s13s34;d3;s22s23;s21s24;s15;s16;s17;s18;s19;s20;s35;s14s23;s24s36;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s41;s42;s43;s44;s45;s46;s47;/rC:4.4189,3.5689,0;3.5553,4.0729,0;5.2947,9.1934,0;5.293,4.065,0;2.695,5.5915,0;7.9257,6.5634,0;1.8241,5.0887,0;7.9185,5.5534,0;4.4297,6.5874,0;5.3102,7.0863,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;2.6832,3.5803,0;4.4283,5.5801,0;6.1747,5.5659,0;6.182,6.5759,0;3.7982,2.2316,0;2.0365,2.8176,0;4.4253,4.5801,0;6.4264,4.5981,0;7.0463,6.073,0;6.7031,9.0649,0;-4.324,3.6932,0;-2.5903,1.1954,0;5.9347,8.425,0;5.6402,10.1318,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-3.5748,1.0198,0;4.4159,3.0689,0;4.802,9.1083,0;5.786,4.1483,0;5.4606,3.5939,0;2.3751,5.9758,0;3.0194,5.972,0;8.1016,7.0315,0;8.4173,6.4723,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;3.937,6.5024,0;4.2614,7.0582,0;4.9917,7.4717,0;5.6342,7.4672,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;4.9253,4.5786,0;3.9254,4.5816,0;4.4239,4.0801,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;7.2978,6.5052,0;7.4785,5.8215,0;6.7948,5.6408,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5505,8.105,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;

Duplicates ChEBI191776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191776_s0.sdf

Formula	C₃₇H₆₀O₁₂
MW	696.87
InChIKey	JSJMNXVHBCPZCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.44
logP	1.4359
PSA	195.6
MR	178.448
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.43525
PM7_Total_Energy_ev	-8898.11967
PM7_Electronic_Energy_ev	-106226.67943
PM7_Dipole_Debye	3.46123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	0.716
PM7_COSMO_Area_square_ang	632.69
PM7_COSMO_Volue_cubic_ang	853.52
PM7_Electron_Affinity_ev	-0.716
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.1665
PM7_Electronigativity_ev	4.1665
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	1.777749334357399
OPENEYE_Name	(2~{R})-2-[(3~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-4,4,9,13,14-pentamethyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]propanal
SMILES	C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5(CCC6(C(CCC6(C5C1)C)C(C=O)C)C)C
Canonical_SMILES	O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]1([C@@H]2CC=C2[C@H]1CC[C@H](C2(C)C)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)C)C
InChI	1/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3
InChI_3D	1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3/t18-,19+,21+,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33+,35+,36+,37-/m0/s1
AuxInfo	1/0/N:34,29,30,31,33,32,1,5,4,7,6,8,9,10,3,35,36,37,13,2,11,21,22,12,14,18,17,16,15,20,19,24,23,25,26,28,27,38,47,44,43,42,41,46,45,49,40,39,48/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;s9;s2s5;s4;s6;s7;;;s15;s16;s15;s16;s18;s17;s19;s20;s2s14;s9s11s12;s8s12;s10s13s27;s25;s25;s26;s27;s28;;s21;s22;s3s13s34;d3;s22s23;s21s24;s15;s16;s17;s18;s19;s20;s35;s14s23;s24s36;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s41;s42;s43;s44;s45;s46;s47;/rC:4.4189,3.5689,0;3.5553,4.0729,0;5.2947,9.1934,0;5.293,4.065,0;2.695,5.5915,0;7.9257,6.5634,0;1.8241,5.0887,0;7.9185,5.5534,0;4.4297,6.5874,0;5.3102,7.0863,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;2.6832,3.5803,0;4.4283,5.5801,0;6.1747,5.5659,0;6.182,6.5759,0;3.7982,2.2316,0;2.0365,2.8176,0;4.4253,4.5801,0;6.4264,4.5981,0;7.0463,6.073,0;6.7031,9.0649,0;-4.324,3.6932,0;-2.5903,1.1954,0;5.9347,8.425,0;5.6402,10.1318,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-3.5748,1.0198,0;4.4159,3.0689,0;4.802,9.1083,0;5.786,4.1483,0;5.4606,3.5939,0;2.3751,5.9758,0;3.0194,5.972,0;8.1016,7.0315,0;8.4173,6.4723,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;3.937,6.5024,0;4.2614,7.0582,0;4.9917,7.4717,0;5.6342,7.4672,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;4.9253,4.5786,0;3.9254,4.5816,0;4.4239,4.0801,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;7.2978,6.5052,0;7.4785,5.8215,0;6.7948,5.6408,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5505,8.105,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;
Duplicates	ChEBI191776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191776_s0.sdf