CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3940 (1576)

Formula C₃₂H₄₆O₉

MW 574.71

InChIKey IHTCCHVMPGDDSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 2.4717

PSA 158.43

MR 152.102

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.95583

PM7_Total_Energy_ev -7209.89273

PM7_Electronic_Energy_ev -82707.95828

PM7_Dipole_Debye 6.64822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 498.23

PM7_COSMO_Volue_cubic_ang 710.38

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.707918266637903

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

SMILES C1=C2C(CC(C(=O)C2(C)C)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)CO

Canonical_SMILES OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C

InChI 1/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3

InChI_3D 1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:22,27,28,23,24,26,25,29,1,9,5,6,11,12,10,30,8,2,13,14,17,15,7,3,16,4,31,18,21,20,32,19,39,36,37,38,35,33,34,40,41/E:(2,3)(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w5;s5;;s1;s3;;;s2s11;s4s11;s9;;s12s16;s2s4;s3s13s15;s10s16;s12s15s20;s8;s18;s18;s20;s21;;;;s19;s6s27s28;s7s16s29;d3;d4;d7;d8;s14;s17;s30;s32;s8s31;s1;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;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;s37;s38;s39;s40;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;;5.163,5.4214,0;5.9276,6.0659,0;5.3388,4.437,0;4.6355,8.3747,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;0,1.0056,0;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;4.4597,9.3591,0;1.9909,-1.8399,0;.2257,-1.2642,0;5.2163,2.0206,0;4.605,.5421,0;4.7674,6.8745,0;6.7362,7.2262,0;3.9297,4.5571,0;2.5934,3.2623,0;5.7518,7.0503,0;4.5742,3.7925,0;1.7301,3.0186,0;-.8653,-.5013,0;6.2793,4.0971,0;3.8709,7.7302,0;-.9845,.83,0;7.8153,2.2074,0;2.5889,4.2623,0;3.8096,3.148,0;5.5759,8.0348,0;2.6036,-.9989,0;4.6928,5.5914,0;6.3978,5.8959,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;-.1728,1.4748,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;3.9674,9.2712,0;4.9519,9.447,0;4.3717,9.8513,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;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;4.8553,6.3823,0;4.6794,7.3667,0;4.2751,6.7866,0;6.6483,7.7184,0;6.8241,6.734,0;7.2284,7.3141,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;2.0934,3.26,0;3.0934,3.2645,0;-1.3066,1.2124,0;8.1378,2.5895,0;2.1548,4.5103,0;3.8975,2.6558,0;

Duplicates ChEBI3940

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3940.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3940.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3940.sdf

Formula	C₃₂H₄₆O₉
MW	574.71
InChIKey	IHTCCHVMPGDDSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	2.4717
PSA	158.43
MR	152.102
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.95583
PM7_Total_Energy_ev	-7209.89273
PM7_Electronic_Energy_ev	-82707.95828
PM7_Dipole_Debye	6.64822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	498.23
PM7_COSMO_Volue_cubic_ang	710.38
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.707918266637903
OPENEYE_Name	[(~{E},5~{R})-5-[(2~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
SMILES	C1=C2C(CC(C(=O)C2(C)C)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)CO
Canonical_SMILES	OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C
InChI	1/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3
InChI_3D	1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:22,27,28,23,24,26,25,29,1,9,5,6,11,12,10,30,8,2,13,14,17,15,7,3,16,4,31,18,21,20,32,19,39,36,37,38,35,33,34,40,41/E:(2,3)(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w5;s5;;s1;s3;;;s2s11;s4s11;s9;;s12s16;s2s4;s3s13s15;s10s16;s12s15s20;s8;s18;s18;s20;s21;;;;s19;s6s27s28;s7s16s29;d3;d4;d7;d8;s14;s17;s30;s32;s8s31;s1;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;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;s37;s38;s39;s40;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;;5.163,5.4214,0;5.9276,6.0659,0;5.3388,4.437,0;4.6355,8.3747,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;0,1.0056,0;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;4.4597,9.3591,0;1.9909,-1.8399,0;.2257,-1.2642,0;5.2163,2.0206,0;4.605,.5421,0;4.7674,6.8745,0;6.7362,7.2262,0;3.9297,4.5571,0;2.5934,3.2623,0;5.7518,7.0503,0;4.5742,3.7925,0;1.7301,3.0186,0;-.8653,-.5013,0;6.2793,4.0971,0;3.8709,7.7302,0;-.9845,.83,0;7.8153,2.2074,0;2.5889,4.2623,0;3.8096,3.148,0;5.5759,8.0348,0;2.6036,-.9989,0;4.6928,5.5914,0;6.3978,5.8959,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;-.1728,1.4748,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;3.9674,9.2712,0;4.9519,9.447,0;4.3717,9.8513,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;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;4.8553,6.3823,0;4.6794,7.3667,0;4.2751,6.7866,0;6.6483,7.7184,0;6.8241,6.734,0;7.2284,7.3141,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;2.0934,3.26,0;3.0934,3.2645,0;-1.3066,1.2124,0;8.1378,2.5895,0;2.1548,4.5103,0;3.8975,2.6558,0;
Duplicates	ChEBI3940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3940.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3940.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3940.sdf