CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188204 (102561)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey RJUFSIGCWNUVCK-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 8

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 6.5418

PSA 46.53

MR 129.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.95133

PM7_Total_Energy_ev -4948.11737

PM7_Electronic_Energy_ev -51068.67301

PM7_Dipole_Debye 2.37553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev 0.923

PM7_COSMO_Area_square_ang 458.35

PM7_COSMO_Volue_cubic_ang 587.23

PM7_Electron_Affinity_ev -0.923

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 10.347

PM7_Global_Hardness_ev 5.1735

PM7_Global_Softness_ev 0.19329274185754325

PM7_Chemical_Potential_ev -4.2505

PM7_Electronigativity_ev 4.2505

PM7_Back_Donation_Energy_ev -1.293375

PM7_Electrophilicity_ev 1.7460858461389774

OPENEYE_Name methyl (3~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carboxylate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C(=O)OC)O

Canonical_SMILES COC(=O)[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O

InChI 1/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3

InChI_3D 1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1

AuxInfo 1/0/N:21,22,20,19,23,24,26,25,1,4,8,6,9,7,11,10,5,28,27,2,16,12,15,14,13,3,18,17,30,29,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s3s10s13;s11s14s15;s18;;;;;;s24;s24;s15s20s25;s21s22s26;d3;s16;s3s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:2.6037,-.4989,0;1.7371,0,0;1.7356,2.7556,0;3.4748,.0023,0;.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;3.4759,1.0071,0;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;5.2163,2.0206,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;.8694,4.2555,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;2.6016,3.2557,0;-.5953,-1.6456,0;.8695,3.2555,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;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;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;.3694,4.2554,0;1.3694,4.2556,0;.8693,4.7555,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;-1.0876,-1.7334,0;

Duplicates ChEBI188204

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188204.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	RJUFSIGCWNUVCK-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	8
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	6.5418
PSA	46.53
MR	129.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.95133
PM7_Total_Energy_ev	-4948.11737
PM7_Electronic_Energy_ev	-51068.67301
PM7_Dipole_Debye	2.37553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	0.923
PM7_COSMO_Area_square_ang	458.35
PM7_COSMO_Volue_cubic_ang	587.23
PM7_Electron_Affinity_ev	-0.923
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	10.347
PM7_Global_Hardness_ev	5.1735
PM7_Global_Softness_ev	0.19329274185754325
PM7_Chemical_Potential_ev	-4.2505
PM7_Electronigativity_ev	4.2505
PM7_Back_Donation_Energy_ev	-1.293375
PM7_Electrophilicity_ev	1.7460858461389774
OPENEYE_Name	methyl (3~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carboxylate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
InChI	1/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3
InChI_3D	1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
AuxInfo	1/0/N:21,22,20,19,23,24,26,25,1,4,8,6,9,7,11,10,5,28,27,2,16,12,15,14,13,3,18,17,30,29,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s3s10s13;s11s14s15;s18;;;;;;s24;s24;s15s20s25;s21s22s26;d3;s16;s3s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:2.6037,-.4989,0;1.7371,0,0;1.7356,2.7556,0;3.4748,.0023,0;.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;3.4759,1.0071,0;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;5.2163,2.0206,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;.8694,4.2555,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;2.6016,3.2557,0;-.5953,-1.6456,0;.8695,3.2555,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;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;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;.3694,4.2554,0;1.3694,4.2556,0;.8693,4.7555,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;-1.0876,-1.7334,0;
Duplicates	ChEBI188204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188204.sdf