CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181796 (97206)

Formula C₂₈H₄₆O₅

MW 462.67

InChIKey SZDHRKMCESZUCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.4834

PSA 86.99

MR 132.03

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.60878

PM7_Total_Energy_ev -5538.43344

PM7_Electronic_Energy_ev -56273.97621

PM7_Dipole_Debye 4.51426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 472.95

PM7_COSMO_Volue_cubic_ang 605.32

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 9.992

PM7_Global_Hardness_ev 4.996

PM7_Global_Softness_ev 0.200160128102482

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.249

PM7_Electrophilicity_ev 2.3853006405124098

OPENEYE_Name methyl (~{E},6~{R})-2-methyl-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate

SMILES C(=C(C(=O)OC)C)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C

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

InChI 1/C28H46O5/c1-16(7-6-8-17(2)26(32)33-5)20-9-10-21-25-22(15-24(31)28(20,21)4)27(3)12-11-19(29)13-18(27)14-23(25)30/h8,16,18-25,29-31H,6-7,9-15H2,1-5H3

InChI_3D 1S/C28H46O5/c1-16(7-6-8-17(2)26(32)33-5)20-9-10-21-25-22(15-24(31)28(20,21)4)27(3)12-11-19(29)13-18(27)14-23(25)30/h8,16,18-25,29-31H,6-7,9-15H2,1-5H3/b17-8+/t16-,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1

AuxInfo 1/0/N:24,21,22,23,25,26,27,1,5,4,6,7,8,9,10,28,2,12,16,15,11,13,17,18,14,3,19,20,30,31,32,29,33/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s2;s19;s20;;;s1;s26;s15s24s27;d3;s16;s17;s18;s3s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/rC:6.3847,6.2994,0;6.2089,7.2839,0;6.9735,7.9283,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;5.2684,7.6238,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.5623,9.5573,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.9139,7.5884,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.7976,8.9128,0;6.8549,6.1295,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.24,9.9396,0;7.8845,9.1749,0;7.9446,9.8795,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI181796

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181796.sdf

Formula	C₂₈H₄₆O₅
MW	462.67
InChIKey	SZDHRKMCESZUCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.4834
PSA	86.99
MR	132.03
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.60878
PM7_Total_Energy_ev	-5538.43344
PM7_Electronic_Energy_ev	-56273.97621
PM7_Dipole_Debye	4.51426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	472.95
PM7_COSMO_Volue_cubic_ang	605.32
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	9.992
PM7_Global_Hardness_ev	4.996
PM7_Global_Softness_ev	0.200160128102482
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.249
PM7_Electrophilicity_ev	2.3853006405124098
OPENEYE_Name	methyl (~{E},6~{R})-2-methyl-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
SMILES	C(=C(C(=O)OC)C)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	COC(=O)/C(=C/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)/C
InChI	1/C28H46O5/c1-16(7-6-8-17(2)26(32)33-5)20-9-10-21-25-22(15-24(31)28(20,21)4)27(3)12-11-19(29)13-18(27)14-23(25)30/h8,16,18-25,29-31H,6-7,9-15H2,1-5H3
InChI_3D	1S/C28H46O5/c1-16(7-6-8-17(2)26(32)33-5)20-9-10-21-25-22(15-24(31)28(20,21)4)27(3)12-11-19(29)13-18(27)14-23(25)30/h8,16,18-25,29-31H,6-7,9-15H2,1-5H3/b17-8+/t16-,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
AuxInfo	1/0/N:24,21,22,23,25,26,27,1,5,4,6,7,8,9,10,28,2,12,16,15,11,13,17,18,14,3,19,20,30,31,32,29,33/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s2;s19;s20;;;s1;s26;s15s24s27;d3;s16;s17;s18;s3s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/rC:6.3847,6.2994,0;6.2089,7.2839,0;6.9735,7.9283,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;5.2684,7.6238,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.5623,9.5573,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.9139,7.5884,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.7976,8.9128,0;6.8549,6.1295,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.24,9.9396,0;7.8845,9.1749,0;7.9446,9.8795,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI181796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181796.sdf