CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187102 (101550)

Formula C₃₅H₅₄O₁₃

MW 682.8

InChIKey ZOSJMTBTUZXPSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.05

logP 0.4244

PSA 204.83

MR 168.401

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -576.38893

PM7_Total_Energy_ev -8867.62897

PM7_Electronic_Energy_ev -99025.8809

PM7_Dipole_Debye 9.86547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 612.91

PM7_COSMO_Volue_cubic_ang 804.75

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 9.733

PM7_Global_Hardness_ev 4.8665

PM7_Global_Softness_ev 0.20548648926333093

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.216625

PM7_Electrophilicity_ev 2.5496087794102538

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

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3

InChI_3D 1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1

AuxInfo 1/0/N:32,34,33,8,6,7,5,10,9,12,11,1,13,14,35,4,25,2,18,15,16,17,19,24,3,26,21,20,23,22,27,29,28,30,31,46,40,36,42,41,43,44,45,37,39,47,38,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;;s2s5;s6;s7s16;s8s14;s13;;s20;s19;s20;s21;s22;s13;s23;s9s15;s10s16;s12s14s29;s11s17s28;s25;s28;s29;s24;d3;s3s4;s24s27;s25s26;s19;s20;s21;s23;s30;s31;s35;s18s26;s22s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-7.9306,2.5168,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;-7.9303,3.5269,0;-5.3136,2.0203,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;-4.4487,1.5183,0;3.3325,-1.8759,0;-12.6479,5.817,0;-12.1359,4.1112,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-5.31,3.0231,0;-5.8157,5.2664,0;2.695,-2.6463,0;-2.5903,1.1954,0;2.5912,.7997,0;-10.73,5.675,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-8.1023,2.0472,0;-8.4229,2.604,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;-4.1977,1.9507,0;-4.6997,1.0859,0;-4.0162,1.2673,0;3.7178,-2.1946,0;2.9473,-1.5571,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-5.7427,2.7725,0;-5.9443,5.7495,0;2.8693,-3.115,0;

Duplicates ChEBI187102

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187102.sdf

Formula	C₃₅H₅₄O₁₃
MW	682.8
InChIKey	ZOSJMTBTUZXPSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.05
logP	0.4244
PSA	204.83
MR	168.401
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-576.38893
PM7_Total_Energy_ev	-8867.62897
PM7_Electronic_Energy_ev	-99025.8809
PM7_Dipole_Debye	9.86547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	612.91
PM7_COSMO_Volue_cubic_ang	804.75
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	9.733
PM7_Global_Hardness_ev	4.8665
PM7_Global_Softness_ev	0.20548648926333093
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.216625
PM7_Electrophilicity_ev	2.5496087794102538
OPENEYE_Name	3-[(3~{S},5~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-5,14-dihydroxy-3-[(2~{R},4~{S},5~{S},6~{R})-4-hydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3
InChI_3D	1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1
AuxInfo	1/0/N:32,34,33,8,6,7,5,10,9,12,11,1,13,14,35,4,25,2,18,15,16,17,19,24,3,26,21,20,23,22,27,29,28,30,31,46,40,36,42,41,43,44,45,37,39,47,38,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;;s2s5;s6;s7s16;s8s14;s13;;s20;s19;s20;s21;s22;s13;s23;s9s15;s10s16;s12s14s29;s11s17s28;s25;s28;s29;s24;d3;s3s4;s24s27;s25s26;s19;s20;s21;s23;s30;s31;s35;s18s26;s22s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-7.9306,2.5168,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;-7.9303,3.5269,0;-5.3136,2.0203,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;-4.4487,1.5183,0;3.3325,-1.8759,0;-12.6479,5.817,0;-12.1359,4.1112,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-5.31,3.0231,0;-5.8157,5.2664,0;2.695,-2.6463,0;-2.5903,1.1954,0;2.5912,.7997,0;-10.73,5.675,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-8.1023,2.0472,0;-8.4229,2.604,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;-4.1977,1.9507,0;-4.6997,1.0859,0;-4.0162,1.2673,0;3.7178,-2.1946,0;2.9473,-1.5571,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-5.7427,2.7725,0;-5.9443,5.7495,0;2.8693,-3.115,0;
Duplicates	ChEBI187102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187102.sdf