CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199576 (2542553)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey ANJRCYWJXHHUMS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 5.6988

PSA 63.6

MR 125.574

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.37082

PM7_Total_Energy_ev -5094.15557

PM7_Electronic_Energy_ev -48120.58359

PM7_Dipole_Debye 3.55023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 474.29

PM7_COSMO_Volue_cubic_ang 573.33

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 10.601

PM7_Global_Hardness_ev 5.3005

PM7_Global_Softness_ev 0.18866144703329873

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.325125

PM7_Electrophilicity_ev 1.8751270870672578

OPENEYE_Name ethyl 6-[(3~{S},5~{S},6~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-6-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]hexanoate

SMILES C1(=O)CCC2C1(CCC3C2CC(C4C3(CCC(C4)CCCCCC(=O)OCC)C)O)C

Canonical_SMILES CCOC(=O)CCCCC[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C

InChI 1/C27H44O4/c1-4-31-25(30)9-7-5-6-8-18-12-14-26(2)21-13-15-27(3)20(10-11-24(27)29)19(21)17-23(28)22(26)16-18/h18-23,28H,4-17H2,1-3H3

InChI_3D 1S/C27H44O4/c1-4-31-25(30)9-7-5-6-8-18-12-14-26(2)21-13-15-27(3)20(10-11-24(27)29)19(21)17-23(28)22(26)16-18/h18-23,28H,4-17H2,1-3H3/t18-,19-,20-,21-,22+,23-,26+,27-/m0/s1

AuxInfo 1/0/N:21,20,19,27,26,25,24,23,22,4,3,6,5,8,7,9,10,15,14,11,12,13,16,1,2,18,17,30,28,29,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;;s5;s6;;;s4;s5;s9;s10s11s12;s6s9;s10s13;s1s7s11;s8s12s13;s17;s18;;s2;s15;s22;s23;s24s25;s21;d1;d2;s16;s2s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:5.2187,3.0279,0;-2.2963,-6.3474,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-2.3323,-8.9929,0;-1.9561,-5.4071,0;-.5953,-1.6456,0;-1.6159,-4.4667,0;-.9355,-2.586,0;-1.2757,-3.5263,0;-1.9922,-8.0526,0;5.2185,4.0279,0;-3.2807,-6.523,0;3.7278,-1.8401,0;-1.652,-7.1122,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;2.2824,-.882,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.8622,-9.163,0;-2.8025,-8.8228,0;-2.5024,-9.4631,0;-2.4262,-5.237,0;-1.4859,-5.5772,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-2.0861,-4.2966,0;-1.1457,-4.6368,0;-.4653,-2.7561,0;-1.4057,-2.4159,0;-1.7459,-3.3563,0;-.8055,-3.6964,0;-2.4623,-7.8825,0;-1.522,-8.2227,0;3.5565,-2.3099,0;

Duplicates CHEMBL5199576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199576.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	ANJRCYWJXHHUMS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	5.6988
PSA	63.6
MR	125.574
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.37082
PM7_Total_Energy_ev	-5094.15557
PM7_Electronic_Energy_ev	-48120.58359
PM7_Dipole_Debye	3.55023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	474.29
PM7_COSMO_Volue_cubic_ang	573.33
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	10.601
PM7_Global_Hardness_ev	5.3005
PM7_Global_Softness_ev	0.18866144703329873
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.325125
PM7_Electrophilicity_ev	1.8751270870672578
OPENEYE_Name	ethyl 6-[(3~{S},5~{S},6~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-6-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]hexanoate
SMILES	C1(=O)CCC2C1(CCC3C2CC(C4C3(CCC(C4)CCCCCC(=O)OCC)C)O)C
Canonical_SMILES	CCOC(=O)CCCCC[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI	1/C27H44O4/c1-4-31-25(30)9-7-5-6-8-18-12-14-26(2)21-13-15-27(3)20(10-11-24(27)29)19(21)17-23(28)22(26)16-18/h18-23,28H,4-17H2,1-3H3
InChI_3D	1S/C27H44O4/c1-4-31-25(30)9-7-5-6-8-18-12-14-26(2)21-13-15-27(3)20(10-11-24(27)29)19(21)17-23(28)22(26)16-18/h18-23,28H,4-17H2,1-3H3/t18-,19-,20-,21-,22+,23-,26+,27-/m0/s1
AuxInfo	1/0/N:21,20,19,27,26,25,24,23,22,4,3,6,5,8,7,9,10,15,14,11,12,13,16,1,2,18,17,30,28,29,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;;s5;s6;;;s4;s5;s9;s10s11s12;s6s9;s10s13;s1s7s11;s8s12s13;s17;s18;;s2;s15;s22;s23;s24s25;s21;d1;d2;s16;s2s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:5.2187,3.0279,0;-2.2963,-6.3474,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-2.3323,-8.9929,0;-1.9561,-5.4071,0;-.5953,-1.6456,0;-1.6159,-4.4667,0;-.9355,-2.586,0;-1.2757,-3.5263,0;-1.9922,-8.0526,0;5.2185,4.0279,0;-3.2807,-6.523,0;3.7278,-1.8401,0;-1.652,-7.1122,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;2.2824,-.882,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.8622,-9.163,0;-2.8025,-8.8228,0;-2.5024,-9.4631,0;-2.4262,-5.237,0;-1.4859,-5.5772,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-2.0861,-4.2966,0;-1.1457,-4.6368,0;-.4653,-2.7561,0;-1.4057,-2.4159,0;-1.7459,-3.3563,0;-.8055,-3.6964,0;-2.4623,-7.8825,0;-1.522,-8.2227,0;3.5565,-2.3099,0;
Duplicates	CHEMBL5199576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199576.sdf