CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181168_s0 (96831)

Formula C₃₁H₄₈O₈

MW 548.72

InChIKey SCZJGLWPRVUGAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 11

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 5.85

logP 5.2495

PSA 105.2

MR 147.295

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.9379

PM7_Total_Energy_ev -6820.92101

PM7_Electronic_Energy_ev -73690.20095

PM7_Dipole_Debye 4.89231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev 1.013

PM7_COSMO_Area_square_ang 539.21

PM7_COSMO_Volue_cubic_ang 697.48

PM7_Electron_Affinity_ev -1.013

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 11.24

PM7_Global_Hardness_ev 5.62

PM7_Global_Softness_ev 0.17793594306049823

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.405

PM7_Electrophilicity_ev 1.8882961743772242

OPENEYE_Name methyl (4~{R})-4-[(3~{S},5~{S},6~{R},7~{R},8~{R},9~{S},10~{R},13~{R},14~{R},17~{R})-3,6,7-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]pentanoate

SMILES C(=O)(C)OC1CCC2(C3CCC4(C(C3C(C(C2C1)OC(=O)C)OC(=O)C)CCC4C(C)CCC(=O)OC)C)C

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

InChI 1/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3

InChI_3D 1S/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3/t17-,21+,22-,23-,24+,25-,27-,28-,29-,30-,31-/m1/s1

AuxInfo 1/0/N:27,22,23,24,26,25,28,30,7,5,29,8,6,10,9,11,31,1,2,3,17,16,12,13,14,4,15,18,19,21,20,32,33,34,35,39,36,37,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6;s8;;s5;s6;s11;s12s13;s7;s8s11;s14;s15s18;s10s13s14;s9s12s16;s1;s2;s3;s20;s21;;;s4;s29;s16s27s30;d1;d2;d3;d4;s1s17;s2s18;s3s19;s4s28;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;s30;s30;s31;/rC:-1.5798,-1.8212,0;3.3852,-2.7796,0;5.1017,-.5921,0;2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;-1.92,-2.7616,0;2.4003,-2.9527,0;6.0867,-.4197,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-2.2241,-1.0564,0;4.0276,-3.546,0;4.7585,-1.5314,0;2.4973,7.6003,0;-.5953,-1.6456,0;3.7278,-1.8401,0;4.4598,.1747,0;1.173,6.484,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;-1.4498,-2.9316,0;-2.3902,-2.5915,0;-2.0901,-3.2317,0;2.3138,-2.4602,0;2.4869,-3.4452,0;1.9079,-3.0392,0;6.0005,.0729,0;6.1729,-.9122,0;6.5792,-.3334,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;

Duplicates ChEBI181168_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181168_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181168_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181168_s0.sdf

Formula	C₃₁H₄₈O₈
MW	548.72
InChIKey	SCZJGLWPRVUGAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	11
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	5.85
logP	5.2495
PSA	105.2
MR	147.295
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.9379
PM7_Total_Energy_ev	-6820.92101
PM7_Electronic_Energy_ev	-73690.20095
PM7_Dipole_Debye	4.89231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	1.013
PM7_COSMO_Area_square_ang	539.21
PM7_COSMO_Volue_cubic_ang	697.48
PM7_Electron_Affinity_ev	-1.013
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	11.24
PM7_Global_Hardness_ev	5.62
PM7_Global_Softness_ev	0.17793594306049823
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.405
PM7_Electrophilicity_ev	1.8882961743772242
OPENEYE_Name	methyl (4~{R})-4-[(3~{S},5~{S},6~{R},7~{R},8~{R},9~{S},10~{R},13~{R},14~{R},17~{R})-3,6,7-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]pentanoate
SMILES	C(=O)(C)OC1CCC2(C3CCC4(C(C3C(C(C2C1)OC(=O)C)OC(=O)C)CCC4C(C)CCC(=O)OC)C)C
Canonical_SMILES	COC(=O)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)OC(=O)C)C
InChI	1/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3
InChI_3D	1S/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3/t17-,21+,22-,23-,24+,25-,27-,28-,29-,30-,31-/m1/s1
AuxInfo	1/0/N:27,22,23,24,26,25,28,30,7,5,29,8,6,10,9,11,31,1,2,3,17,16,12,13,14,4,15,18,19,21,20,32,33,34,35,39,36,37,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s6;s8;;s5;s6;s11;s12s13;s7;s8s11;s14;s15s18;s10s13s14;s9s12s16;s1;s2;s3;s20;s21;;;s4;s29;s16s27s30;d1;d2;d3;d4;s1s17;s2s18;s3s19;s4s28;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;s30;s30;s31;/rC:-1.5798,-1.8212,0;3.3852,-2.7796,0;5.1017,-.5921,0;2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;-1.92,-2.7616,0;2.4003,-2.9527,0;6.0867,-.4197,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-2.2241,-1.0564,0;4.0276,-3.546,0;4.7585,-1.5314,0;2.4973,7.6003,0;-.5953,-1.6456,0;3.7278,-1.8401,0;4.4598,.1747,0;1.173,6.484,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;-1.4498,-2.9316,0;-2.3902,-2.5915,0;-2.0901,-3.2317,0;2.3138,-2.4602,0;2.4869,-3.4452,0;1.9079,-3.0392,0;6.0005,.0729,0;6.1729,-.9122,0;6.5792,-.3334,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;
Duplicates	ChEBI181168_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181168_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181168_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181168_s0.sdf