CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34983_s0 (11405)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey BGFRISIFIPOKIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.4964

PSA 60.69

MR 130.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.11992

PM7_Total_Energy_ev -4947.32928

PM7_Electronic_Energy_ev -51615.562

PM7_Dipole_Debye 3.27834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev 1.044

PM7_COSMO_Area_square_ang 447.63

PM7_COSMO_Volue_cubic_ang 587.27

PM7_Electron_Affinity_ev -1.044

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 10.436

PM7_Global_Hardness_ev 5.218

PM7_Global_Softness_ev 0.19164430816404754

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.3045

PM7_Electrophilicity_ev 1.6694400153315447

OPENEYE_Name (3~{S},7~{S},8~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3(C1O)O)CCC4C(C=CC(C)C(C)C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@@]2(C(=C[C@@H]([C@@]3([C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O)O)C1)C

InChI 1/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3

InChI_3D 1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,24+,25-,26+,27+,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,4,3,8,6,9,7,10,11,5,1,28,27,26,2,16,15,14,13,12,17,18,19,30,29,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;;;s6;;s9;s7;s1;s7;s6;s8;s5s9;s2s10s13;s11s14s15;s12s13s14;s17;s18;;;;;s3s15s22;s4s23;s24s25s27;s12;s16;s19;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;3.8155,-.9379,0;-.5953,-1.6456,0;3.4769,2.0071,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;3.9101,2.2567,0;

Duplicates ChEBI34983_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34983_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34983_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34983_s0.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	BGFRISIFIPOKIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.4964
PSA	60.69
MR	130.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.11992
PM7_Total_Energy_ev	-4947.32928
PM7_Electronic_Energy_ev	-51615.562
PM7_Dipole_Debye	3.27834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	1.044
PM7_COSMO_Area_square_ang	447.63
PM7_COSMO_Volue_cubic_ang	587.27
PM7_Electron_Affinity_ev	-1.044
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	10.436
PM7_Global_Hardness_ev	5.218
PM7_Global_Softness_ev	0.19164430816404754
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.3045
PM7_Electrophilicity_ev	1.6694400153315447
OPENEYE_Name	(3~{S},7~{S},8~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3(C1O)O)CCC4C(C=CC(C)C(C)C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@@]2(C(=C[C@@H]([C@@]3([C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O)O)C1)C
InChI	1/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3
InChI_3D	1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,24+,25-,26+,27+,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,4,3,8,6,9,7,10,11,5,1,28,27,26,2,16,15,14,13,12,17,18,19,30,29,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;;;s6;;s9;s7;s1;s7;s6;s8;s5s9;s2s10s13;s11s14s15;s12s13s14;s17;s18;;;;;s3s15s22;s4s23;s24s25s27;s12;s16;s19;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;3.8155,-.9379,0;-.5953,-1.6456,0;3.4769,2.0071,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;3.9101,2.2567,0;
Duplicates	ChEBI34983_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34983_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34983_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34983_s0.sdf