CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193152 (106541)

Formula C₂₄H₃₅O₄

MW 387.54

InChIKey BGHDKUPKUZDVRW-FUJBHGIDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.6062

PSA 74.6

MR 111.166

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.33237

PM7_Total_Energy_ev -4604.91409

PM7_Electronic_Energy_ev -42830.02311

PM7_Dipole_Debye 29.7347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.529

PM7_LUMO_Energy_ev 1.394

PM7_COSMO_Area_square_ang 388.07

PM7_COSMO_Volue_cubic_ang 500.7

PM7_Electron_Affinity_ev -1.394

PM7_Ionization_Energy_ev 4.529

PM7_Energy_Gap_ev 5.923

PM7_Global_Hardness_ev 2.9615

PM7_Global_Softness_ev 0.3376667229444538

PM7_Chemical_Potential_ev -1.5675

PM7_Electronigativity_ev 1.5675

PM7_Back_Donation_Energy_ev -0.740375

PM7_Electrophilicity_ev 0.41483306601384434

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

SMILES C1=C2CCC3C4CCC(C4(C(CC3C2(CCC1=O)C)O)C)C(C)CCC(=O)[O-]

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]2CCC2=CC(=O)CC[C@]12C)C

InChI 1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/fC24H35O4/q-1

InChI_3D 1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,5,7,10,9,22,6,8,1,11,24,2,3,12,15,13,14,16,4,17,18,26,28,25,27/E:(27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s11s12;s10;s11;s2s8s14;s13s15s16;s17;s18;;s4;s22;s15s21s23;s4;d3;d4;s16;s1;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;s23;s23;s24;s28;/rC:.8679,-.4977,0;1.7371,0,0;;6.3847,6.2994,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4759,1.0071,0;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;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-.8653,-.5013,0;7.3251,5.9595,0;2.3515,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;1.859,4.28,0;

Duplicates ChEBI193152

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193152.sdf

Formula	C₂₄H₃₅O₄
MW	387.54
InChIKey	BGHDKUPKUZDVRW-FUJBHGIDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.6062
PSA	74.6
MR	111.166
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.33237
PM7_Total_Energy_ev	-4604.91409
PM7_Electronic_Energy_ev	-42830.02311
PM7_Dipole_Debye	29.7347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.529
PM7_LUMO_Energy_ev	1.394
PM7_COSMO_Area_square_ang	388.07
PM7_COSMO_Volue_cubic_ang	500.7
PM7_Electron_Affinity_ev	-1.394
PM7_Ionization_Energy_ev	4.529
PM7_Energy_Gap_ev	5.923
PM7_Global_Hardness_ev	2.9615
PM7_Global_Softness_ev	0.3376667229444538
PM7_Chemical_Potential_ev	-1.5675
PM7_Electronigativity_ev	1.5675
PM7_Back_Donation_Energy_ev	-0.740375
PM7_Electrophilicity_ev	0.41483306601384434
OPENEYE_Name	(4~{R})-4-[(8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1=C2CCC3C4CCC(C4(C(CC3C2(CCC1=O)C)O)C)C(C)CCC(=O)[O-]
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]2CCC2=CC(=O)CC[C@]12C)C
InChI	1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/fC24H35O4/q-1
InChI_3D	1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,5,7,10,9,22,6,8,1,11,24,2,3,12,15,13,14,16,4,17,18,26,28,25,27/E:(27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s11s12;s10;s11;s2s8s14;s13s15s16;s17;s18;;s4;s22;s15s21s23;s4;d3;d4;s16;s1;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;s23;s23;s24;s28;/rC:.8679,-.4977,0;1.7371,0,0;;6.3847,6.2994,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4759,1.0071,0;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;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-.8653,-.5013,0;7.3251,5.9595,0;2.3515,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;1.859,4.28,0;
Duplicates	ChEBI193152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193152.sdf