CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187426 (101849)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey JRNKMLBWEKPKCU-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

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 3.92

logP 4.6861

PSA 74.6

MR 111.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.21258

PM7_Total_Energy_ev -4644.35998

PM7_Electronic_Energy_ev -44550.07855

PM7_Dipole_Debye 6.27616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 391.39

PM7_COSMO_Volue_cubic_ang 506.34

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 10.572

PM7_Global_Hardness_ev 5.286

PM7_Global_Softness_ev 0.18917896329928113

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.3215

PM7_Electrophilicity_ev 1.8179583806280741

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

SMILES C1(=O)CC2CCCCC2(C3C1C4CCC(C4(C(C3)O)C)C(C)CCC(=O)O)C

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CCCC2)C

InChI 1/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,4,5,6,23,8,7,22,9,3,10,24,12,15,13,14,1,16,2,11,17,18,25,28,26,27/E:(27,28)/F:21,19,20,4,5,6,23,8,7,22,9,3,10,24,12,15,13,14,1,16,2,11,17,18,25,28,27,26/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;;s7;s5;;s1;s3s6;s7s11;s10s11;s8;s10;s9s12s14;s13s15s16;s17;s18;;s2;s22;s15s21s23;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;s21;s22;s22;s23;s23;s24;s27;s28;/rC:3.4748,.0023,0;2.1574,6.6598,0;2.6037,-.4989,0;;0,1.0056,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;.8679,1.5135,0;2.5967,2.5196,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;2.4973,7.6003,0;1.173,6.484,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;1.859,4.28,0;

Duplicates ChEBI187426

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187426.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	JRNKMLBWEKPKCU-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
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	3.92
logP	4.6861
PSA	74.6
MR	111.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.21258
PM7_Total_Energy_ev	-4644.35998
PM7_Electronic_Energy_ev	-44550.07855
PM7_Dipole_Debye	6.27616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	391.39
PM7_COSMO_Volue_cubic_ang	506.34
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	10.572
PM7_Global_Hardness_ev	5.286
PM7_Global_Softness_ev	0.18917896329928113
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.3215
PM7_Electrophilicity_ev	1.8179583806280741
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CC2CCCCC2(C3C1C4CCC(C4(C(C3)O)C)C(C)CCC(=O)O)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CCCC2)C
InChI	1/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,4,5,6,23,8,7,22,9,3,10,24,12,15,13,14,1,16,2,11,17,18,25,28,26,27/E:(27,28)/F:21,19,20,4,5,6,23,8,7,22,9,3,10,24,12,15,13,14,1,16,2,11,17,18,25,28,27,26/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;;s7;s5;;s1;s3s6;s7s11;s10s11;s8;s10;s9s12s14;s13s15s16;s17;s18;;s2;s22;s15s21s23;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;s21;s22;s22;s23;s23;s24;s27;s28;/rC:3.4748,.0023,0;2.1574,6.6598,0;2.6037,-.4989,0;;0,1.0056,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;.8679,1.5135,0;2.5967,2.5196,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;2.4973,7.6003,0;1.173,6.484,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;1.859,4.28,0;
Duplicates	ChEBI187426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187426.sdf