CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3944_t0 (1580)

Formula C₃₂H₄₄O₈

MW 556.69

InChIKey NDYMQXYDSVBNLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.7

logP 4.1902

PSA 138.2

MR 150.876

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.1703

PM7_Total_Energy_ev -6887.10911

PM7_Electronic_Energy_ev -76178.2292

PM7_Dipole_Debye 11.05347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 496.48

PM7_COSMO_Volue_cubic_ang 681.43

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.9238271637122004

OPENEYE_Name [(~{E},5~{R})-5-[(8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7~{H}-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate

SMILES C1=C(C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC(C4C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)O)C)C)C)(C)C)O

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

InChI 1/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3

InChI_3D 1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:22,28,29,23,24,27,26,25,30,2,11,7,8,1,13,12,10,4,14,3,17,15,9,6,16,5,31,18,21,20,19,32,36,37,38,35,34,33,39,40/E:(2,3)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;w7;s7;;s2;s6;;s1s4;s11;;s13s16;s4s5;s6s14s15;s12s16;s13s15s20;s10;s18;s18;s19;s20;s21;;;;s8s28s29;s9s16s30;d5;d6;d9;d10;s3;s17;s32;s10s31;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;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;s30;s37;s38;s39;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;4.6796,5.9949,0;5.4442,6.6394,0;4.8555,5.0105,0;4.1521,8.9481,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;3.9763,9.9326,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;4.284,7.448,0;6.2528,7.7996,0;3.4464,5.1306,0;5.2684,7.6238,0;4.0908,4.366,0;-.8653,-.5013,0;1.7301,3.0186,0;5.7959,4.6705,0;3.3875,8.3037,0;-.8675,1.5031,0;7.8153,2.2074,0;3.3262,3.7215,0;5.0926,8.6082,0;.8679,2.0135,0;2.6036,-.9989,0;4.2094,6.1648,0;5.9145,6.4694,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.7357,1.5056,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;3.4841,9.8446,0;4.4685,10.0205,0;3.8884,10.4248,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;4.3719,6.9557,0;4.1961,7.9402,0;3.7918,7.36,0;6.1649,8.2918,0;6.3407,7.3074,0;6.745,7.8875,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;-1.2998,1.2518,0;8.1378,2.5895,0;3.4141,3.2293,0;

Duplicates ChEBI3944_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t0.sdf

Formula	C₃₂H₄₄O₈
MW	556.69
InChIKey	NDYMQXYDSVBNLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.7
logP	4.1902
PSA	138.2
MR	150.876
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.1703
PM7_Total_Energy_ev	-6887.10911
PM7_Electronic_Energy_ev	-76178.2292
PM7_Dipole_Debye	11.05347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	496.48
PM7_COSMO_Volue_cubic_ang	681.43
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.9238271637122004
OPENEYE_Name	[(~{E},5~{R})-5-[(8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7~{H}-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
SMILES	C1=C(C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC(C4C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)O)C)C)C)(C)C)O
Canonical_SMILES	CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C
InChI	1/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3
InChI_3D	1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:22,28,29,23,24,27,26,25,30,2,11,7,8,1,13,12,10,4,14,3,17,15,9,6,16,5,31,18,21,20,19,32,36,37,38,35,34,33,39,40/E:(2,3)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;w7;s7;;s2;s6;;s1s4;s11;;s13s16;s4s5;s6s14s15;s12s16;s13s15s20;s10;s18;s18;s19;s20;s21;;;;s8s28s29;s9s16s30;d5;d6;d9;d10;s3;s17;s32;s10s31;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;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;s30;s37;s38;s39;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;4.6796,5.9949,0;5.4442,6.6394,0;4.8555,5.0105,0;4.1521,8.9481,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;3.9763,9.9326,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;4.284,7.448,0;6.2528,7.7996,0;3.4464,5.1306,0;5.2684,7.6238,0;4.0908,4.366,0;-.8653,-.5013,0;1.7301,3.0186,0;5.7959,4.6705,0;3.3875,8.3037,0;-.8675,1.5031,0;7.8153,2.2074,0;3.3262,3.7215,0;5.0926,8.6082,0;.8679,2.0135,0;2.6036,-.9989,0;4.2094,6.1648,0;5.9145,6.4694,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.7357,1.5056,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;3.4841,9.8446,0;4.4685,10.0205,0;3.8884,10.4248,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;4.3719,6.9557,0;4.1961,7.9402,0;3.7918,7.36,0;6.1649,8.2918,0;6.3407,7.3074,0;6.745,7.8875,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;-1.2998,1.2518,0;8.1378,2.5895,0;3.4141,3.2293,0;
Duplicates	ChEBI3944_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t0.sdf