CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178720_t1 (94823)

Formula C₂₄H₃₅O₄

MW 387.54

InChIKey NNAVJINCKJAUPF-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 7

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 3.81

logP 4.7503

PSA 74.6

MR 111.166

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.63502

PM7_Total_Energy_ev -4605.10946

PM7_Electronic_Energy_ev -42443.20231

PM7_Dipole_Debye 35.93698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.476

PM7_LUMO_Energy_ev 2.057

PM7_COSMO_Area_square_ang 391.01

PM7_COSMO_Volue_cubic_ang 496.9

PM7_Electron_Affinity_ev -2.057

PM7_Ionization_Energy_ev 4.476

PM7_Energy_Gap_ev 6.533

PM7_Global_Hardness_ev 3.2665

PM7_Global_Softness_ev 0.3061380682687892

PM7_Chemical_Potential_ev -1.2095

PM7_Electronigativity_ev 1.2095

PM7_Back_Donation_Energy_ev -0.816625

PM7_Electrophilicity_ev 0.22392319761212306

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

SMILES C12=C3C(=O)CC(C3(CCC1C4(CCC(CC4CC2)O)C)C)C(C)CCC(=O)[O-]

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3=O)[C@@H](CCC(=O)O)C)C

InChI 1/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/p-1/fC24H35O4/q-1

InChI_3D 1S/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18+,19-,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,8,5,22,10,6,11,9,12,7,24,14,16,1,2,15,3,4,13,17,18,28,25,26,27/E:(27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s5;s6;;s10;;d1s3;s8s12;s7;s10s12;s2s11s14;s9s13s15;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;/rC:3.4759,1.0071,0;2.6012,1.5123,0;6.0915,1.5061,0;2.1574,6.6598,0;3.4748,.0023,0;2.5967,2.5196,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;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;6.7977,.7981,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.0337,1.7632,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI178720_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178720_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178720_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178720_t1.sdf

Formula	C₂₄H₃₅O₄
MW	387.54
InChIKey	NNAVJINCKJAUPF-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	7
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	3.81
logP	4.7503
PSA	74.6
MR	111.166
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.63502
PM7_Total_Energy_ev	-4605.10946
PM7_Electronic_Energy_ev	-42443.20231
PM7_Dipole_Debye	35.93698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.476
PM7_LUMO_Energy_ev	2.057
PM7_COSMO_Area_square_ang	391.01
PM7_COSMO_Volue_cubic_ang	496.9
PM7_Electron_Affinity_ev	-2.057
PM7_Ionization_Energy_ev	4.476
PM7_Energy_Gap_ev	6.533
PM7_Global_Hardness_ev	3.2665
PM7_Global_Softness_ev	0.3061380682687892
PM7_Chemical_Potential_ev	-1.2095
PM7_Electronigativity_ev	1.2095
PM7_Back_Donation_Energy_ev	-0.816625
PM7_Electrophilicity_ev	0.22392319761212306
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},13~{R},17~{R})-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C12=C3C(=O)CC(C3(CCC1C4(CCC(CC4CC2)O)C)C)C(C)CCC(=O)[O-]
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3=O)[C@@H](CCC(=O)O)C)C
InChI	1/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/p-1/fC24H35O4/q-1
InChI_3D	1S/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18+,19-,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,8,5,22,10,6,11,9,12,7,24,14,16,1,2,15,3,4,13,17,18,28,25,26,27/E:(27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s5;s6;;s10;;d1s3;s8s12;s7;s10s12;s2s11s14;s9s13s15;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;/rC:3.4759,1.0071,0;2.6012,1.5123,0;6.0915,1.5061,0;2.1574,6.6598,0;3.4748,.0023,0;2.5967,2.5196,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;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;6.7977,.7981,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.0337,1.7632,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI178720_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178720_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178720_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178720_t1.sdf