CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186411 (100946)

Formula C₁₉H₂₄O₃

MW 300.4

InChIKey MDODIGWAXXDWHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.4065

PSA 38.83

MR 89.079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.93704

PM7_Total_Energy_ev -3539.739

PM7_Electronic_Energy_ev -22693.39534

PM7_Dipole_Debye 3.88741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 400.88

PM7_COSMO_Volue_cubic_ang 407.66

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 2.225170247075544

OPENEYE_Name methyl 7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate

SMILES C(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OC

Canonical_SMILES CC/C=CC=C/CCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OC

InChI 1/C19H24O3/c1-3-4-5-6-7-8-11-14-17-18(22-17)15-12-9-10-13-16-19(20)21-2/h4-7,17-18H,3,8,11,13-14,16H2,1-2H3

InChI_3D 1S/C19H24O3/c1-3-4-5-6-7-8-11-14-17-18(22-17)15-12-9-10-13-16-19(20)21-2/h4-7,17-18H,3,8,11,13-14,16H2,1-2H3/b5-4-,7-6-/t17-,18-/m1/s1

AuxInfo 1/0/N:12,13,15,7,5,6,8,16,2,4,19,1,14,18,3,17,11,10,9,20,22,21/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;w5;w6;;s3;s10;;;s4;s7s12;s8;s9s14;s11;s16s18;d9;s10s11;s9s13;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.4766,-2.7084,0;-.6498,-3.6933,0;-.3033,-1.7235,0;-.8231,-4.6781,0;2.806,-5.2667,0;2.6327,-4.2818,0;2.0398,-5.9092,0;1.6932,-3.9395,0;-1.343,-7.6327,0;;1,0,0;2.3863,-7.879,0;-.75,-9.2601,0;-.9964,-5.663,0;2.213,-6.8941,0;1.5199,-2.9546,0;-1.1697,-6.6479,0;1.1733,-.9849,0;1.3466,-1.9697,0;-2.2826,-7.9751,0;.5,.8682,0;-.5767,-8.2753,0;3.2758,-5.4379,0;3.0159,-3.9606,0;1.57,-5.738,0;1.31,-4.2607,0;-.47,.1707,0;1.47,.1707,0;1.8939,-7.9656,0;2.8788,-7.7923,0;2.473,-8.3714,0;-.2576,-9.3468,0;-1.2425,-9.1735,0;-.8367,-9.7526,0;-.504,-5.7497,0;-1.4889,-5.5764,0;1.7206,-6.9807,0;2.7055,-6.8074,0;1.0274,-3.0413,0;2.0123,-2.868,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;1.6657,-.8982,0;.6809,-1.0715,0;.8541,-2.0564,0;1.839,-1.8831,0;

Duplicates ChEBI186411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186411.sdf

Formula	C₁₉H₂₄O₃
MW	300.4
InChIKey	MDODIGWAXXDWHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.4065
PSA	38.83
MR	89.079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.93704
PM7_Total_Energy_ev	-3539.739
PM7_Electronic_Energy_ev	-22693.39534
PM7_Dipole_Debye	3.88741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	400.88
PM7_COSMO_Volue_cubic_ang	407.66
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	2.225170247075544
OPENEYE_Name	methyl 7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate
SMILES	C(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OC
Canonical_SMILES	CC/C=CC=C/CCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OC
InChI	1/C19H24O3/c1-3-4-5-6-7-8-11-14-17-18(22-17)15-12-9-10-13-16-19(20)21-2/h4-7,17-18H,3,8,11,13-14,16H2,1-2H3
InChI_3D	1S/C19H24O3/c1-3-4-5-6-7-8-11-14-17-18(22-17)15-12-9-10-13-16-19(20)21-2/h4-7,17-18H,3,8,11,13-14,16H2,1-2H3/b5-4-,7-6-/t17-,18-/m1/s1
AuxInfo	1/0/N:12,13,15,7,5,6,8,16,2,4,19,1,14,18,3,17,11,10,9,20,22,21/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;w5;w6;;s3;s10;;;s4;s7s12;s8;s9s14;s11;s16s18;d9;s10s11;s9s13;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.4766,-2.7084,0;-.6498,-3.6933,0;-.3033,-1.7235,0;-.8231,-4.6781,0;2.806,-5.2667,0;2.6327,-4.2818,0;2.0398,-5.9092,0;1.6932,-3.9395,0;-1.343,-7.6327,0;;1,0,0;2.3863,-7.879,0;-.75,-9.2601,0;-.9964,-5.663,0;2.213,-6.8941,0;1.5199,-2.9546,0;-1.1697,-6.6479,0;1.1733,-.9849,0;1.3466,-1.9697,0;-2.2826,-7.9751,0;.5,.8682,0;-.5767,-8.2753,0;3.2758,-5.4379,0;3.0159,-3.9606,0;1.57,-5.738,0;1.31,-4.2607,0;-.47,.1707,0;1.47,.1707,0;1.8939,-7.9656,0;2.8788,-7.7923,0;2.473,-8.3714,0;-.2576,-9.3468,0;-1.2425,-9.1735,0;-.8367,-9.7526,0;-.504,-5.7497,0;-1.4889,-5.5764,0;1.7206,-6.9807,0;2.7055,-6.8074,0;1.0274,-3.0413,0;2.0123,-2.868,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;1.6657,-.8982,0;.6809,-1.0715,0;.8541,-2.0564,0;1.839,-1.8831,0;
Duplicates	ChEBI186411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186411.sdf