CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181394_s0 (96957)

Formula C₁₇H₂₄O₃

MW 276.37

InChIKey BEKQPDFPPJFVJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.9611

PSA 43.37

MR 81.522

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.64658

PM7_Total_Energy_ev -3297.38926

PM7_Electronic_Energy_ev -24082.50026

PM7_Dipole_Debye 5.56714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 323.31

PM7_COSMO_Volue_cubic_ang 377.62

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.701374732514923

OPENEYE_Name [(1~{E},3~{E})-5-[(1~{S})-2,2-dimethyl-6-methylene-cyclohexyl]-3-formyl-penta-1,3-dienyl] acetate

SMILES C1(=C)CCCC(C1CC=C(C=COC(=O)C)C=O)(C)C

Canonical_SMILES O=C/C(=C/C[C@@H]1C(=C)CCCC1(C)C)/C=C/OC(=O)C

InChI 1/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3

InChI_3D 1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+/t16-/m1/s1

AuxInfo 1/0/N:2,14,15,16,10,9,4,17,3,11,5,6,1,8,7,12,13,18,19,20/E:(3,4)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;;s3w4s6;;s1;s9;s10;s1;s11s12;s8;s13;s13;s4s12;d6;d8;s5s8;s2;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.8675,-.4975,0;.8675,-2.2475,0;3.7401,-2.9966,0;2.4154,-1.8807,0;4.7245,-3.1722,0;4.0441,-1.2915,0;3.3999,-2.0563,0;6.3533,-2.5829,0;;0,1.0052,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;6.9976,-1.8181,0;2.34,2.6473,0;3.4578,.6979,0;2.0752,-.9404,0;5.0286,-1.467,0;6.6935,-3.5233,0;5.3688,-2.4074,0;.4345,-2.4975,0;1.3005,-2.4975,0;3.4179,-3.379,0;2.0933,-2.2631,0;4.8946,-3.6423,0;3.874,-.8213,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2275,.0863,0;6.6152,-1.496,0;7.38,-2.1403,0;7.3197,-1.4357,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;1.605,-1.1105,0;2.5454,-.7703,0;

Duplicates ChEBI181394_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181394_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181394_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181394_s0.sdf

Formula	C₁₇H₂₄O₃
MW	276.37
InChIKey	BEKQPDFPPJFVJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.9611
PSA	43.37
MR	81.522
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.64658
PM7_Total_Energy_ev	-3297.38926
PM7_Electronic_Energy_ev	-24082.50026
PM7_Dipole_Debye	5.56714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	323.31
PM7_COSMO_Volue_cubic_ang	377.62
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.701374732514923
OPENEYE_Name	[(1~{E},3~{E})-5-[(1~{S})-2,2-dimethyl-6-methylene-cyclohexyl]-3-formyl-penta-1,3-dienyl] acetate
SMILES	C1(=C)CCCC(C1CC=C(C=COC(=O)C)C=O)(C)C
Canonical_SMILES	O=C/C(=C/C[C@@H]1C(=C)CCCC1(C)C)/C=C/OC(=O)C
InChI	1/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3
InChI_3D	1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+/t16-/m1/s1
AuxInfo	1/0/N:2,14,15,16,10,9,4,17,3,11,5,6,1,8,7,12,13,18,19,20/E:(3,4)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;;s3w4s6;;s1;s9;s10;s1;s11s12;s8;s13;s13;s4s12;d6;d8;s5s8;s2;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.8675,-.4975,0;.8675,-2.2475,0;3.7401,-2.9966,0;2.4154,-1.8807,0;4.7245,-3.1722,0;4.0441,-1.2915,0;3.3999,-2.0563,0;6.3533,-2.5829,0;;0,1.0052,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;6.9976,-1.8181,0;2.34,2.6473,0;3.4578,.6979,0;2.0752,-.9404,0;5.0286,-1.467,0;6.6935,-3.5233,0;5.3688,-2.4074,0;.4345,-2.4975,0;1.3005,-2.4975,0;3.4179,-3.379,0;2.0933,-2.2631,0;4.8946,-3.6423,0;3.874,-.8213,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2275,.0863,0;6.6152,-1.496,0;7.38,-2.1403,0;7.3197,-1.4357,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;1.605,-1.1105,0;2.5454,-.7703,0;
Duplicates	ChEBI181394_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181394_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181394_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181394_s0.sdf