CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184063_s0 (98799)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey CFEOXVWJRPHLSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

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 1

XLogP3 0

XLogP 5.98

logP 5.6148

PSA 52.6

MR 114.394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.21845

PM7_Total_Energy_ev -4643.10537

PM7_Electronic_Energy_ev -44799.17077

PM7_Dipole_Debye 2.27312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev 0.758

PM7_COSMO_Area_square_ang 423.45

PM7_COSMO_Volue_cubic_ang 534.71

PM7_Electron_Affinity_ev -0.758

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -4.458

PM7_Electronigativity_ev 4.458

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.9050770705521471

OPENEYE_Name [(1~{R},4~{S},4~{a}~{S},8~{a}~{R})-4-[(3~{S})-3-acetoxy-3-methyl-pent-4-enyl]-4~{a},8,8-trimethyl-3-methylene-decalin-1-yl] acetate

SMILES C1(=C)CC(C2C(C1CCC(C=C)(C)OC(=O)C)(CCCC2(C)C)C)OC(=O)C

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

InChI 1/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3

InChI_3D 1S/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3/t19-,20+,21+,23+,24-/m0/s1

AuxInfo 1/0/N:3,2,16,17,19,20,21,18,4,8,22,10,9,23,7,1,5,6,11,13,12,15,24,14,25,26,27,28/E:(5,6)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;s8;s8;s1;;s7s12;s9s11s12;s10s12;s5;s6;s14;s15;s15;;s11;s22;s4s21s23;d5;d6;s5s13;s6s24;s2;s2;s3;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;-.8653,-.5012,0;2.6798,-5.0006,0;2.5075,-4.0155,0;.0806,3.7923,0;4.9805,-3.0754,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5124,0;-.5636,4.5571,0;5.7475,-2.4336,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;3.9161,-4.1407,0;1.9909,-1.8399,0;2.6327,-2.6069,0;3.2744,-3.3738,0;1.0651,3.9678,0;5.1528,-4.0604,0;-.2596,2.8519,0;4.0413,-2.7321,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1494,-5.1722,0;2.2963,-5.3214,0;2.0379,-3.8439,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;1.19,1.8959,0;-.1812,4.8792,0;-.8857,4.9395,0;-.946,4.2349,0;6.0683,-2.8171,0;5.4266,-2.0502,0;6.1309,-2.1128,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;3.5327,-4.4616,0;4.2996,-3.8198,0;4.237,-4.5242,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.0161,-2.286,0;2.2492,-2.9277,0;

Duplicates ChEBI184063_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184063_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184063_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184063_s0.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	CFEOXVWJRPHLSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
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	1
XLogP3	0
XLogP	5.98
logP	5.6148
PSA	52.6
MR	114.394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.21845
PM7_Total_Energy_ev	-4643.10537
PM7_Electronic_Energy_ev	-44799.17077
PM7_Dipole_Debye	2.27312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	0.758
PM7_COSMO_Area_square_ang	423.45
PM7_COSMO_Volue_cubic_ang	534.71
PM7_Electron_Affinity_ev	-0.758
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-4.458
PM7_Electronigativity_ev	4.458
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.9050770705521471
OPENEYE_Name	[(1~{R},4~{S},4~{a}~{S},8~{a}~{R})-4-[(3~{S})-3-acetoxy-3-methyl-pent-4-enyl]-4~{a},8,8-trimethyl-3-methylene-decalin-1-yl] acetate
SMILES	C1(=C)CC(C2C(C1CCC(C=C)(C)OC(=O)C)(CCCC2(C)C)C)OC(=O)C
Canonical_SMILES	C=C[C@@](OC(=O)C)(CC[C@H]1C(=C)C[C@H]([C@H]2[C@@]1(C)CCCC2(C)C)OC(=O)C)C
InChI	1/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3
InChI_3D	1S/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3/t19-,20+,21+,23+,24-/m0/s1
AuxInfo	1/0/N:3,2,16,17,19,20,21,18,4,8,22,10,9,23,7,1,5,6,11,13,12,15,24,14,25,26,27,28/E:(5,6)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;s8;s8;s1;;s7s12;s9s11s12;s10s12;s5;s6;s14;s15;s15;;s11;s22;s4s21s23;d5;d6;s5s13;s6s24;s2;s2;s3;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;-.8653,-.5012,0;2.6798,-5.0006,0;2.5075,-4.0155,0;.0806,3.7923,0;4.9805,-3.0754,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5124,0;-.5636,4.5571,0;5.7475,-2.4336,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;3.9161,-4.1407,0;1.9909,-1.8399,0;2.6327,-2.6069,0;3.2744,-3.3738,0;1.0651,3.9678,0;5.1528,-4.0604,0;-.2596,2.8519,0;4.0413,-2.7321,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1494,-5.1722,0;2.2963,-5.3214,0;2.0379,-3.8439,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;1.19,1.8959,0;-.1812,4.8792,0;-.8857,4.9395,0;-.946,4.2349,0;6.0683,-2.8171,0;5.4266,-2.0502,0;6.1309,-2.1128,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;3.5327,-4.4616,0;4.2996,-3.8198,0;4.237,-4.5242,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.0161,-2.286,0;2.2492,-2.9277,0;
Duplicates	ChEBI184063_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184063_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184063_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184063_s0.sdf