CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187073_s0 (101521)

Formula C₃₅H₅₄O₁₃

MW 682.8

InChIKey HNHIWJNROSKAOI-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 18

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 0.91

logP 0.2803

PSA 204.83

MR 168.363

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.99242

PM7_Total_Energy_ev -8867.61318

PM7_Electronic_Energy_ev -98554.36122

PM7_Dipole_Debye 9.27731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 614.47

PM7_COSMO_Volue_cubic_ang 802.99

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.63353053532971

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

SMILES C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5C4(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@@H](C2)CC[C@H]2[C@H]3[C@H](O)C[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/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-27(33)23(38)13-34(3)20(7-9-35(21,34)43)17-10-25(39)44-15-17/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3

InChI_3D 1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-27(33)23(38)13-34(3)20(7-9-35(21,34)43)17-10-25(39)44-15-17/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18+,19+,20+,21-,22+,23+,24-,26+,27-,28-,29-,30-,31-,32+,33+,34+,35-/m0/s1

AuxInfo 1/0/N:32,33,34,6,7,8,5,9,10,1,11,12,13,35,4,26,2,15,18,14,16,19,20,25,3,27,17,22,21,24,23,28,29,30,31,46,40,41,36,43,42,44,45,37,39,47,38,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s2s5;s6s11;s7;s16;s8s11;s12;s13s17;;s21;s19;s21;s22;s23;s12;s24;s9s15s17;s13s14;s10s16s30;s26;s29;s30;s25;d3;s3s4;s25s28;s26s27;s19;s20;s21;s22;s24;s31;s35;s18s27;s23s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-1.8241,5.0887,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;-5.3103,7.0863,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-5.3,5.0698,0;-4.4283,5.5801,0;-1.8182,4.0831,0;;-4.4297,6.5874,0;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;-3.5599,5.0785,0;-6.182,6.5759,0;-6.1747,5.5659,0;1.2132,2.441,0;-4.4248,4.5766,0;-7.0463,6.073,0;3.3325,-1.8759,0;-10.5413,9.4907,0;-8.8105,9.9104,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;-3.8408,8.2354,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-6.6151,3.8722,0;2.695,-2.6463,0;-1.2132,2.441,0;2.5912,.7997,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-1.3314,5.0038,0;-1.654,5.5589,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-6.7347,7.4645,0;-3.124,4.3259,0;-5.3034,5.5697,0;-3.9954,5.8304,0;-1.3262,4.1724,0;-.321,-.3833,0;-3.937,6.5024,0;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;-1.3597,1.4149,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;3.7178,-2.1946,0;2.9473,-1.5571,0;.9521,-1.8113,0;-3.3489,8.3251,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-7.0971,3.7392,0;2.8693,-3.115,0;

Duplicates ChEBI187073_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187073_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187073_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187073_s0.sdf

Formula	C₃₅H₅₄O₁₃
MW	682.8
InChIKey	HNHIWJNROSKAOI-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	18
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	0.91
logP	0.2803
PSA	204.83
MR	168.363
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.99242
PM7_Total_Energy_ev	-8867.61318
PM7_Electronic_Energy_ev	-98554.36122
PM7_Dipole_Debye	9.27731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	614.47
PM7_COSMO_Volue_cubic_ang	802.99
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.63353053532971
OPENEYE_Name	3-[(3~{R},5~{R},8~{S},9~{R},10~{R},11~{R},13~{R},14~{S},17~{R})-11,14-dihydroxy-3-[(2~{S},4~{R},5~{R},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5C4(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@@H](C2)CC[C@H]2[C@H]3[C@H](O)C[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/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-27(33)23(38)13-34(3)20(7-9-35(21,34)43)17-10-25(39)44-15-17/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3
InChI_3D	1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-27(33)23(38)13-34(3)20(7-9-35(21,34)43)17-10-25(39)44-15-17/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18+,19+,20+,21-,22+,23+,24-,26+,27-,28-,29-,30-,31-,32+,33+,34+,35-/m0/s1
AuxInfo	1/0/N:32,33,34,6,7,8,5,9,10,1,11,12,13,35,4,26,2,15,18,14,16,19,20,25,3,27,17,22,21,24,23,28,29,30,31,46,40,41,36,43,42,44,45,37,39,47,38,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s2s5;s6s11;s7;s16;s8s11;s12;s13s17;;s21;s19;s21;s22;s23;s12;s24;s9s15s17;s13s14;s10s16s30;s26;s29;s30;s25;d3;s3s4;s25s28;s26s27;s19;s20;s21;s22;s24;s31;s35;s18s27;s23s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-1.8241,5.0887,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;-5.3103,7.0863,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-5.3,5.0698,0;-4.4283,5.5801,0;-1.8182,4.0831,0;;-4.4297,6.5874,0;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;-3.5599,5.0785,0;-6.182,6.5759,0;-6.1747,5.5659,0;1.2132,2.441,0;-4.4248,4.5766,0;-7.0463,6.073,0;3.3325,-1.8759,0;-10.5413,9.4907,0;-8.8105,9.9104,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;-3.8408,8.2354,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-6.6151,3.8722,0;2.695,-2.6463,0;-1.2132,2.441,0;2.5912,.7997,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-1.3314,5.0038,0;-1.654,5.5589,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-6.7347,7.4645,0;-3.124,4.3259,0;-5.3034,5.5697,0;-3.9954,5.8304,0;-1.3262,4.1724,0;-.321,-.3833,0;-3.937,6.5024,0;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;-1.3597,1.4149,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;3.7178,-2.1946,0;2.9473,-1.5571,0;.9521,-1.8113,0;-3.3489,8.3251,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-7.0971,3.7392,0;2.8693,-3.115,0;
Duplicates	ChEBI187073_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187073_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187073_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187073_s0.sdf