CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3944_t1 (1581)

Formula C₃₂H₄₄O₈

MW 556.69

InChIKey QYLAUCISEMEEQC-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 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 3.7075

PSA 135.04

MR 149.979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.90233

PM7_Total_Energy_ev -6887.2068

PM7_Electronic_Energy_ev -76372.18004

PM7_Dipole_Debye 11.96834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 495.19

PM7_COSMO_Volue_cubic_ang 682.83

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.9578571552421686

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

SMILES C1C(=O)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

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]1CC(=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/h10,12-13,19,21-22,25,35,39H,11,14-16H2,1-9H3

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/h10,12-13,19,21-22,25,35,39H,11,14-16H2,1-9H3/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:;s1;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;d3;s17;s32;s10s31;s1;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;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;.5458,1.8959,0;1.19,1.8959,0;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;1.3022,.7566,0;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;8.1378,2.5895,0;3.4141,3.2293,0;

Duplicates ChEBI3944_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t1.sdf

Formula	C₃₂H₄₄O₈
MW	556.69
InChIKey	QYLAUCISEMEEQC-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	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	3.7075
PSA	135.04
MR	149.979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.90233
PM7_Total_Energy_ev	-6887.2068
PM7_Electronic_Energy_ev	-76372.18004
PM7_Dipole_Debye	11.96834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	495.19
PM7_COSMO_Volue_cubic_ang	682.83
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.9578571552421686
OPENEYE_Name	[(~{E},5~{R})-5-hydroxy-5-[(8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-16-hydroxy-4,4,9,13,14-pentamethyl-2,3,11-trioxo-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
SMILES	C1C(=O)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
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]1CC(=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/h10,12-13,19,21-22,25,35,39H,11,14-16H2,1-9H3
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/h10,12-13,19,21-22,25,35,39H,11,14-16H2,1-9H3/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:;s1;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;d3;s17;s32;s10s31;s1;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;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;.5458,1.8959,0;1.19,1.8959,0;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;1.3022,.7566,0;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;8.1378,2.5895,0;3.4141,3.2293,0;
Duplicates	ChEBI3944_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3944_t1.sdf