CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181842_s0 (97237)

Formula C₃₅H₅₆O₈

MW 604.82

InChIKey FQSTXEWGPYKNPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.41

logP 6.6658

PSA 105.2

MR 166.523

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.35498

PM7_Total_Energy_ev -7421.0254

PM7_Electronic_Energy_ev -83319.26215

PM7_Dipole_Debye 3.34621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.293

PM7_LUMO_Energy_ev 0.995

PM7_COSMO_Area_square_ang 623.31

PM7_COSMO_Volue_cubic_ang 784.58

PM7_Electron_Affinity_ev -0.995

PM7_Ionization_Energy_ev 10.293

PM7_Energy_Gap_ev 11.288

PM7_Global_Hardness_ev 5.644

PM7_Global_Softness_ev 0.1771793054571226

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -1.411

PM7_Electrophilicity_ev 1.914705970942594

OPENEYE_Name [(2~{S},6~{S})-2-methyl-6-[(3~{S},5~{R},7~{S},8~{S},9~{S},10~{S},13~{S},14~{R},16~{S},17~{R})-3,7,16-triacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] acetate

SMILES C(=O)(C)OC1CCC2(C3CCC4(C(C3C(CC2C1)OC(=O)C)CC(C4C(C)CCCC(C)COC(=O)C)OC(=O)C)C)C

Canonical_SMILES C[C@H](COC(=O)C)CCC[C@@H]([C@H]1[C@@H](OC(=O)C)C[C@H]2[C@]1(C)CC[C@H]1[C@@H]2[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C

InChI 1/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3

InChI_3D 1S/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3/t20-,21-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/0/N:29,28,25,22,23,24,26,27,30,32,31,6,5,8,7,9,10,11,33,35,34,4,1,2,3,13,17,12,14,18,19,15,16,20,21,39,36,37,38,43,40,41,42/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;s5;s9s10;s11;s12s14;;s6s9;s10s15;s11s16;s8s12s13;s7s14s16;s1;s2;s3;s4;s20;s21;;;;s30;s30;;s16s28s31;s29s32s33;d1;d2;d3;d4;s1s17;s2s18;s3s19;s4s33;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:-2.3657,-.4645,0;5.8404,-.4628,0;7.4246,3.6236,0;8.9861,8.6439,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;6.8255,-.2903,0;8.0639,2.8547,0;9.7507,9.2883,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;8.3973,7.0149,0;4.5742,3.7925,0;7.6327,6.3705,0;-2.0228,-1.4038,0;5.4973,-1.402,0;7.7708,4.5618,0;8.0456,8.9838,0;-1.7237,.3022,0;5.1986,.3041,0;6.439,3.4544,0;9.1619,7.6594,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;3.6452,-.4678,0;6.585,2.428,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;6.7392,.2022,0;6.9117,-.7828,0;7.318,-.2041,0;8.4484,3.1744,0;7.6795,2.5351,0;8.3836,2.4703,0;10.0729,8.906,0;9.4284,9.6706,0;10.133,9.6106,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3705,7.4573,0;6.6059,6.8128,0;6.6659,7.5174,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;8.0751,7.3973,0;8.7195,6.6326,0;4.1919,3.4703,0;7.9549,5.9882,0;

Duplicates ChEBI181842_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181842_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181842_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181842_s0.sdf

Formula	C₃₅H₅₆O₈
MW	604.82
InChIKey	FQSTXEWGPYKNPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.41
logP	6.6658
PSA	105.2
MR	166.523
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.35498
PM7_Total_Energy_ev	-7421.0254
PM7_Electronic_Energy_ev	-83319.26215
PM7_Dipole_Debye	3.34621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.293
PM7_LUMO_Energy_ev	0.995
PM7_COSMO_Area_square_ang	623.31
PM7_COSMO_Volue_cubic_ang	784.58
PM7_Electron_Affinity_ev	-0.995
PM7_Ionization_Energy_ev	10.293
PM7_Energy_Gap_ev	11.288
PM7_Global_Hardness_ev	5.644
PM7_Global_Softness_ev	0.1771793054571226
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-1.411
PM7_Electrophilicity_ev	1.914705970942594
OPENEYE_Name	[(2~{S},6~{S})-2-methyl-6-[(3~{S},5~{R},7~{S},8~{S},9~{S},10~{S},13~{S},14~{R},16~{S},17~{R})-3,7,16-triacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
SMILES	C(=O)(C)OC1CCC2(C3CCC4(C(C3C(CC2C1)OC(=O)C)CC(C4C(C)CCCC(C)COC(=O)C)OC(=O)C)C)C
Canonical_SMILES	C[C@H](COC(=O)C)CCC[C@@H]([C@H]1[C@@H](OC(=O)C)C[C@H]2[C@]1(C)CC[C@H]1[C@@H]2[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
InChI	1/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3
InChI_3D	1S/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3/t20-,21-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/0/N:29,28,25,22,23,24,26,27,30,32,31,6,5,8,7,9,10,11,33,35,34,4,1,2,3,13,17,12,14,18,19,15,16,20,21,39,36,37,38,43,40,41,42/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;s5;s9s10;s11;s12s14;;s6s9;s10s15;s11s16;s8s12s13;s7s14s16;s1;s2;s3;s4;s20;s21;;;;s30;s30;;s16s28s31;s29s32s33;d1;d2;d3;d4;s1s17;s2s18;s3s19;s4s33;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:-2.3657,-.4645,0;5.8404,-.4628,0;7.4246,3.6236,0;8.9861,8.6439,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;6.8255,-.2903,0;8.0639,2.8547,0;9.7507,9.2883,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;8.3973,7.0149,0;4.5742,3.7925,0;7.6327,6.3705,0;-2.0228,-1.4038,0;5.4973,-1.402,0;7.7708,4.5618,0;8.0456,8.9838,0;-1.7237,.3022,0;5.1986,.3041,0;6.439,3.4544,0;9.1619,7.6594,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;3.6452,-.4678,0;6.585,2.428,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;6.7392,.2022,0;6.9117,-.7828,0;7.318,-.2041,0;8.4484,3.1744,0;7.6795,2.5351,0;8.3836,2.4703,0;10.0729,8.906,0;9.4284,9.6706,0;10.133,9.6106,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3705,7.4573,0;6.6059,6.8128,0;6.6659,7.5174,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;8.0751,7.3973,0;8.7195,6.6326,0;4.1919,3.4703,0;7.9549,5.9882,0;
Duplicates	ChEBI181842_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181842_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181842_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181842_s0.sdf