CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188679 (2530666)

Formula C₂₃H₃₆O₄

MW 376.54

InChIKey IETRMVNCYCNHBY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.4401

PSA 74.6

MR 106.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.25585

PM7_Total_Energy_ev -4494.52252

PM7_Electronic_Energy_ev -40790.78522

PM7_Dipole_Debye 2.16926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 391.39

PM7_COSMO_Volue_cubic_ang 488.14

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 10.483

PM7_Global_Hardness_ev 5.2415

PM7_Global_Softness_ev 0.19078508060669655

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.310375

PM7_Electrophilicity_ev 1.9073082371458552

OPENEYE_Name 4-[(3~{S},5~{S},6~{R},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]butanoic acid

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

Canonical_SMILES OC(=O)CCC[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/C23H36O4/c1-22-10-8-14(4-3-5-21(26)27)12-18(22)19(24)13-15-16-6-7-20(25)23(16,2)11-9-17(15)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H36O4/c1-22-10-8-14(4-3-5-21(26)27)12-18(22)19(24)13-15-16-6-7-20(25)23(16,2)11-9-17(15)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/t14-,15-,16-,17-,18+,19+,22+,23-/m0/s1

AuxInfo 1/1/N:20,19,23,22,21,4,3,6,5,8,7,9,10,15,14,11,12,13,16,1,2,18,17,27,24,25,26/E:(26,27)/F:20,19,23,22,21,4,3,6,5,8,7,9,10,15,14,11,12,13,16,1,2,18,17,27,24,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;;s5;s6;;;s4;s5;s9;s10s11s12;s6s9;s10s13;s1s7s11;s8s12s13;s17;s18;s2;s15;s21s22;d1;d2;s2;s16;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;s22;s22;s23;s23;s26;s27;/rC:5.2187,3.0279,0;-1.6159,-4.4667,0;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;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;5.2185,4.0279,0;-2.6003,-4.6423,0;-.9716,-5.2315,0;3.7278,-1.8401,0;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;-1.7459,-3.3563,0;-.8055,-3.6964,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-1.4057,-2.4159,0;-.4653,-2.7561,0;-1.1417,-5.7017,0;3.5565,-2.3099,0;

Duplicates CHEMBL5188679;CHEMBL5201135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188679.sdf

Formula	C₂₃H₃₆O₄
MW	376.54
InChIKey	IETRMVNCYCNHBY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.4401
PSA	74.6
MR	106.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.25585
PM7_Total_Energy_ev	-4494.52252
PM7_Electronic_Energy_ev	-40790.78522
PM7_Dipole_Debye	2.16926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	391.39
PM7_COSMO_Volue_cubic_ang	488.14
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	10.483
PM7_Global_Hardness_ev	5.2415
PM7_Global_Softness_ev	0.19078508060669655
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.310375
PM7_Electrophilicity_ev	1.9073082371458552
OPENEYE_Name	4-[(3~{S},5~{S},6~{R},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]butanoic acid
SMILES	C1(=O)CCC2C1(CCC3C2CC(C4C3(CCC(C4)CCCC(=O)O)C)O)C
Canonical_SMILES	OC(=O)CCC[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/C23H36O4/c1-22-10-8-14(4-3-5-21(26)27)12-18(22)19(24)13-15-16-6-7-20(25)23(16,2)11-9-17(15)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H36O4/c1-22-10-8-14(4-3-5-21(26)27)12-18(22)19(24)13-15-16-6-7-20(25)23(16,2)11-9-17(15)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/t14-,15-,16-,17-,18+,19+,22+,23-/m0/s1
AuxInfo	1/1/N:20,19,23,22,21,4,3,6,5,8,7,9,10,15,14,11,12,13,16,1,2,18,17,27,24,25,26/E:(26,27)/F:20,19,23,22,21,4,3,6,5,8,7,9,10,15,14,11,12,13,16,1,2,18,17,27,24,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;;s5;s6;;;s4;s5;s9;s10s11s12;s6s9;s10s13;s1s7s11;s8s12s13;s17;s18;s2;s15;s21s22;d1;d2;s2;s16;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;s22;s22;s23;s23;s26;s27;/rC:5.2187,3.0279,0;-1.6159,-4.4667,0;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;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;5.2185,4.0279,0;-2.6003,-4.6423,0;-.9716,-5.2315,0;3.7278,-1.8401,0;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;-1.7459,-3.3563,0;-.8055,-3.6964,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-1.4057,-2.4159,0;-.4653,-2.7561,0;-1.1417,-5.7017,0;3.5565,-2.3099,0;
Duplicates	CHEMBL5188679;CHEMBL5201135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188679.sdf