CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31297 (9280)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey JFAXVZXNIGIDDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.2027

PSA 52.6

MR 110.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.96185

PM7_Total_Energy_ev -4617.16544

PM7_Electronic_Energy_ev -41309.99753

PM7_Dipole_Debye 3.41137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 420.08

PM7_COSMO_Volue_cubic_ang 498.04

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 10.336

PM7_Global_Hardness_ev 5.168

PM7_Global_Softness_ev 0.19349845201238391

PM7_Chemical_Potential_ev -4.312

PM7_Electronigativity_ev 4.312

PM7_Back_Donation_Energy_ev -1.292

PM7_Electrophilicity_ev 1.7988916408668731

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate

SMILES C1=C2CCC3C(C2CCC1OC(=O)CC)CCC4(C3CCC4OC(=O)CC)C

Canonical_SMILES CCC(=O)O[C@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C

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

InChI_3D 1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,21-,24-/m0/s1

AuxInfo 1/0/N:21,22,20,23,24,5,7,6,8,9,11,10,12,1,2,13,14,16,15,17,18,3,4,19,25,26,27,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s7;;;s9;s10;s1s7;s2s8;s6;s10s14s15;s9s15;s11;s12s17s18;s19;;;s3s21;s4s22;d3;d4;s3s13;s4s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:.8679,-.4977,0;1.7371,0,0;-1.627,-.594,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-3.597,-.2486,0;3.1418,6.8357,0;-2.612,-.4213,0;3.7863,6.071,0;-1.2841,-1.5333,0;5.4152,5.4823,0;-.985,.1727,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;-.1701,-.4702,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1623,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;-2.6983,-.9138,0;-2.5256,.0712,0;4.1686,6.3933,0;3.404,5.7488,0;

Duplicates ChEBI31297

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31297.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	JFAXVZXNIGIDDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.2027
PSA	52.6
MR	110.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.96185
PM7_Total_Energy_ev	-4617.16544
PM7_Electronic_Energy_ev	-41309.99753
PM7_Dipole_Debye	3.41137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	420.08
PM7_COSMO_Volue_cubic_ang	498.04
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	10.336
PM7_Global_Hardness_ev	5.168
PM7_Global_Softness_ev	0.19349845201238391
PM7_Chemical_Potential_ev	-4.312
PM7_Electronigativity_ev	4.312
PM7_Back_Donation_Energy_ev	-1.292
PM7_Electrophilicity_ev	1.7988916408668731
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES	C1=C2CCC3C(C2CCC1OC(=O)CC)CCC4(C3CCC4OC(=O)CC)C
Canonical_SMILES	CCC(=O)O[C@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C
InChI	1/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3
InChI_3D	1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,21-,24-/m0/s1
AuxInfo	1/0/N:21,22,20,23,24,5,7,6,8,9,11,10,12,1,2,13,14,16,15,17,18,3,4,19,25,26,27,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s7;;;s9;s10;s1s7;s2s8;s6;s10s14s15;s9s15;s11;s12s17s18;s19;;;s3s21;s4s22;d3;d4;s3s13;s4s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:.8679,-.4977,0;1.7371,0,0;-1.627,-.594,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-3.597,-.2486,0;3.1418,6.8357,0;-2.612,-.4213,0;3.7863,6.071,0;-1.2841,-1.5333,0;5.4152,5.4823,0;-.985,.1727,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;-.1701,-.4702,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1623,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;-2.6983,-.9138,0;-2.5256,.0712,0;4.1686,6.3933,0;3.404,5.7488,0;
Duplicates	ChEBI31297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31297.sdf