CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181074_s0 (96774)

Formula C₃₂H₄₈O₈

MW 560.73

InChIKey COUZJTKJINDPEN-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 5.6953

PSA 116.2

MR 149.993

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.59234

PM7_Total_Energy_ev -6942.85239

PM7_Electronic_Energy_ev -79238.92163

PM7_Dipole_Debye 6.98616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev 0.507

PM7_COSMO_Area_square_ang 497.33

PM7_COSMO_Volue_cubic_ang 704.69

PM7_Electron_Affinity_ev -0.507

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 2.1333174280799008

OPENEYE_Name 3-[[(3~{R},5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{R},17~{S})-12-acetoxy-4,4,8,10,14-pentamethyl-17-[(2~{S})-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid

SMILES C1(=O)CCC(O1)(C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC(=O)CC(=O)O)C)C)OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3CC[C@]2([C@]2([C@@H]1[C@H](CC2)[C@]1(C)CCC(=O)O1)C)C)(C)C)OC(=O)CC(=O)O

InChI 1/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)/f/h34H

InChI_3D 1S/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)/t19-,20+,21+,22-,23+,27+,29+,30+,31+,32-/m0/s1

AuxInfo 1/1/N:25,29,30,26,27,28,31,7,8,9,5,12,10,11,6,13,32,2,14,19,15,16,18,3,1,4,17,23,20,21,22,24,34,35,38,33,36,39,40,37/E:(2,3)(34,35)/F:25,29,30,26,27,28,31,7,8,9,5,12,10,11,6,13,32,2,14,19,15,16,18,3,1,4,17,23,20,21,22,24,34,38,35,33,36,39,40,37/E:(2,3)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;;s7;s8;s9;;s7;s8;s13;s14;s9;s13s17;s12s15s16;s11s16;s10s17s21;s15s18;s6s14;s2;s20;s21;s22;s23;s23;s24;s3s4;d1;d2;d3;d4;s1s24;s3;s2s19;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;/rC:-.3065,.9518,0;-1.3993,.645,0;-7.7675,3.895,0;-5.8882,4.5794,0;;1.0015,0,0;2.9611,3.123,0;-1.0013,5.4819,0;-3.3019,3.5454,0;2.7833,4.1173,0;-.056,5.1406,0;-2.3586,3.197,0;-.4806,2.5086,0;2.1899,2.4664,0;-1.7673,4.8392,0;-.6522,3.5012,0;1.2445,2.8161,0;-3.4777,4.5355,0;.4716,2.1657,0;-1.5928,3.8488,0;.1207,4.1515,0;1.0667,3.8103,0;-2.7101,5.1773,0;1.3133,.9518,0;-1.8969,-.2224,0;-2.5337,4.1876,0;.2965,3.167,0;1.1512,4.8067,0;-1.839,6.6951,0;-4.0512,6.3016,0;2.9108,.2372,0;-6.8278,4.2372,0;-1.2577,1.2604,0;-1.9016,1.5097,0;-7.9409,2.9102,0;-5.7147,5.5642,0;.5008,1.5426,0;-8.5336,4.5376,0;-.3993,.6477,0;-5.122,3.9367,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.2135,2.6914,0;3.4303,3.2959,0;-.752,5.9153,0;-1.3846,5.8029,0;-3.8019,3.5458,0;-3.3901,3.0533,0;3.2755,4.2054,0;2.6953,4.6095,0;.444,5.1418,0;.0296,5.6332,0;-2.609,2.7642,0;-1.9746,2.8768,0;-.9806,2.5091,0;-.5668,2.0161,0;2.5739,2.1462,0;-1.2975,4.6681,0;-.7381,3.9937,0;1.628,3.1369,0;-3.7273,4.9688,0;.8553,1.845,0;-2.3306,.0265,0;-1.4632,-.4712,0;-2.1457,-.656,0;-2.3643,4.658,0;-2.7031,3.7172,0;-3.0041,4.357,0;-.1958,3.0792,0;.7887,3.2549,0;.3843,2.6748,0;.653,4.8489,0;1.6494,4.7645,0;1.1934,5.3049,0;-1.4054,6.4462,0;-2.2727,6.944,0;-1.5901,7.1287,0;-4.3724,5.9185,0;-3.7299,6.6848,0;-4.4343,6.6229,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-6.6567,3.7674,0;-6.9989,4.707,0;-9.0034,4.3665,0;

Duplicates ChEBI181074_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181074_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181074_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181074_s0.sdf

Formula	C₃₂H₄₈O₈
MW	560.73
InChIKey	COUZJTKJINDPEN-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	5.6953
PSA	116.2
MR	149.993
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.59234
PM7_Total_Energy_ev	-6942.85239
PM7_Electronic_Energy_ev	-79238.92163
PM7_Dipole_Debye	6.98616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	0.507
PM7_COSMO_Area_square_ang	497.33
PM7_COSMO_Volue_cubic_ang	704.69
PM7_Electron_Affinity_ev	-0.507
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	2.1333174280799008
OPENEYE_Name	3-[[(3~{R},5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{R},17~{S})-12-acetoxy-4,4,8,10,14-pentamethyl-17-[(2~{S})-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid
SMILES	C1(=O)CCC(O1)(C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC(=O)CC(=O)O)C)C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3CC[C@]2([C@]2([C@@H]1[C@H](CC2)[C@]1(C)CCC(=O)O1)C)C)(C)C)OC(=O)CC(=O)O
InChI	1/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)/f/h34H
InChI_3D	1S/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)/t19-,20+,21+,22-,23+,27+,29+,30+,31+,32-/m0/s1
AuxInfo	1/1/N:25,29,30,26,27,28,31,7,8,9,5,12,10,11,6,13,32,2,14,19,15,16,18,3,1,4,17,23,20,21,22,24,34,35,38,33,36,39,40,37/E:(2,3)(34,35)/F:25,29,30,26,27,28,31,7,8,9,5,12,10,11,6,13,32,2,14,19,15,16,18,3,1,4,17,23,20,21,22,24,34,38,35,33,36,39,40,37/E:(2,3)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;;s7;s8;s9;;s7;s8;s13;s14;s9;s13s17;s12s15s16;s11s16;s10s17s21;s15s18;s6s14;s2;s20;s21;s22;s23;s23;s24;s3s4;d1;d2;d3;d4;s1s24;s3;s2s19;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;/rC:-.3065,.9518,0;-1.3993,.645,0;-7.7675,3.895,0;-5.8882,4.5794,0;;1.0015,0,0;2.9611,3.123,0;-1.0013,5.4819,0;-3.3019,3.5454,0;2.7833,4.1173,0;-.056,5.1406,0;-2.3586,3.197,0;-.4806,2.5086,0;2.1899,2.4664,0;-1.7673,4.8392,0;-.6522,3.5012,0;1.2445,2.8161,0;-3.4777,4.5355,0;.4716,2.1657,0;-1.5928,3.8488,0;.1207,4.1515,0;1.0667,3.8103,0;-2.7101,5.1773,0;1.3133,.9518,0;-1.8969,-.2224,0;-2.5337,4.1876,0;.2965,3.167,0;1.1512,4.8067,0;-1.839,6.6951,0;-4.0512,6.3016,0;2.9108,.2372,0;-6.8278,4.2372,0;-1.2577,1.2604,0;-1.9016,1.5097,0;-7.9409,2.9102,0;-5.7147,5.5642,0;.5008,1.5426,0;-8.5336,4.5376,0;-.3993,.6477,0;-5.122,3.9367,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.2135,2.6914,0;3.4303,3.2959,0;-.752,5.9153,0;-1.3846,5.8029,0;-3.8019,3.5458,0;-3.3901,3.0533,0;3.2755,4.2054,0;2.6953,4.6095,0;.444,5.1418,0;.0296,5.6332,0;-2.609,2.7642,0;-1.9746,2.8768,0;-.9806,2.5091,0;-.5668,2.0161,0;2.5739,2.1462,0;-1.2975,4.6681,0;-.7381,3.9937,0;1.628,3.1369,0;-3.7273,4.9688,0;.8553,1.845,0;-2.3306,.0265,0;-1.4632,-.4712,0;-2.1457,-.656,0;-2.3643,4.658,0;-2.7031,3.7172,0;-3.0041,4.357,0;-.1958,3.0792,0;.7887,3.2549,0;.3843,2.6748,0;.653,4.8489,0;1.6494,4.7645,0;1.1934,5.3049,0;-1.4054,6.4462,0;-2.2727,6.944,0;-1.5901,7.1287,0;-4.3724,5.9185,0;-3.7299,6.6848,0;-4.4343,6.6229,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-6.6567,3.7674,0;-6.9989,4.707,0;-9.0034,4.3665,0;
Duplicates	ChEBI181074_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181074_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181074_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181074_s0.sdf