CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179593 (95560)

Formula C₁₉H₃₄O

MW 278.48

InChIKey XITUWYPEDNZLOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.79

logP 6.1971

PSA 12.53

MR 91.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.62991

PM7_Total_Energy_ev -3087.53076

PM7_Electronic_Energy_ev -24228.83183

PM7_Dipole_Debye 2.40818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev 0.677

PM7_COSMO_Area_square_ang 376.45

PM7_COSMO_Volue_cubic_ang 428.02

PM7_Electron_Affinity_ev -0.677

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 10.484

PM7_Global_Hardness_ev 5.242

PM7_Global_Softness_ev 0.19076688286913393

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.3105

PM7_Electrophilicity_ev 1.9877169973292637

OPENEYE_Name (2~{S},3~{S})-2-propyl-3-[(1~{Z},4~{Z})-tetradeca-1,4-dienyl]oxirane

SMILES C(=CCC=CCCCCCCCCC)C1C(O1)CCC

Canonical_SMILES CCCCCCCCC/C=CC/C=C[C@@H]1O[C@H]1CCC

InChI 1/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3

InChI_3D 1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3/b13-12-,17-15-/t18-,19-/m0/s1

AuxInfo 1/0/N:8,7,13,12,15,17,19,18,16,14,10,4,3,9,2,11,1,6,5,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s5;;;s2s3;s4;s6;s7s11;s8;s10;s13;s14;s15;s16;s17s18;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;-1.4594,-3.297,0;-2.399,-3.6393,0;;1,0,0;3.8198,1.024,0;-9.2955,2.1433,0;-1.2862,-2.3121,0;-3.1653,-2.9968,0;1.9399,.3413,0;2.8799,.6827,0;-8.5292,1.5008,0;-3.9316,-2.3543,0;-7.763,.8582,0;-4.6978,-1.7118,0;-6.9967,.2157,0;-5.4641,-1.0693,0;-6.2304,-.4268,0;.5,.8682,0;.2098,-1.3061,0;-1.496,-1.006,0;-1.0763,-3.6182,0;-2.4857,-4.1318,0;-.47,.1707,0;1.0866,-.4924,0;3.9905,.5541,0;3.6491,1.494,0;4.2898,1.1947,0;-8.9743,2.5264,0;-9.6168,1.7601,0;-9.6786,2.4645,0;-.7937,-2.3987,0;-1.7786,-2.2255,0;-2.844,-2.6137,0;-3.4865,-3.38,0;1.7693,.8113,0;2.1106,-.1286,0;2.7092,1.1527,0;3.0505,.2127,0;-8.8505,1.1176,0;-8.208,1.8839,0;-3.6103,-1.9712,0;-4.2528,-2.7374,0;-8.0842,.4751,0;-7.4417,1.2414,0;-4.3766,-1.3287,0;-5.0191,-2.0949,0;-7.3179,-.1674,0;-6.6754,.5989,0;-5.1429,-.6862,0;-5.7854,-1.4524,0;-6.5517,-.8099,0;-5.9091,-.0436,0;

Duplicates ChEBI179593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179593.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	XITUWYPEDNZLOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.79
logP	6.1971
PSA	12.53
MR	91.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.62991
PM7_Total_Energy_ev	-3087.53076
PM7_Electronic_Energy_ev	-24228.83183
PM7_Dipole_Debye	2.40818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	0.677
PM7_COSMO_Area_square_ang	376.45
PM7_COSMO_Volue_cubic_ang	428.02
PM7_Electron_Affinity_ev	-0.677
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	10.484
PM7_Global_Hardness_ev	5.242
PM7_Global_Softness_ev	0.19076688286913393
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.3105
PM7_Electrophilicity_ev	1.9877169973292637
OPENEYE_Name	(2~{S},3~{S})-2-propyl-3-[(1~{Z},4~{Z})-tetradeca-1,4-dienyl]oxirane
SMILES	C(=CCC=CCCCCCCCCC)C1C(O1)CCC
Canonical_SMILES	CCCCCCCCC/C=CC/C=C[C@@H]1O[C@H]1CCC
InChI	1/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3
InChI_3D	1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3/b13-12-,17-15-/t18-,19-/m0/s1
AuxInfo	1/0/N:8,7,13,12,15,17,19,18,16,14,10,4,3,9,2,11,1,6,5,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s5;;;s2s3;s4;s6;s7s11;s8;s10;s13;s14;s15;s16;s17s18;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;-1.4594,-3.297,0;-2.399,-3.6393,0;;1,0,0;3.8198,1.024,0;-9.2955,2.1433,0;-1.2862,-2.3121,0;-3.1653,-2.9968,0;1.9399,.3413,0;2.8799,.6827,0;-8.5292,1.5008,0;-3.9316,-2.3543,0;-7.763,.8582,0;-4.6978,-1.7118,0;-6.9967,.2157,0;-5.4641,-1.0693,0;-6.2304,-.4268,0;.5,.8682,0;.2098,-1.3061,0;-1.496,-1.006,0;-1.0763,-3.6182,0;-2.4857,-4.1318,0;-.47,.1707,0;1.0866,-.4924,0;3.9905,.5541,0;3.6491,1.494,0;4.2898,1.1947,0;-8.9743,2.5264,0;-9.6168,1.7601,0;-9.6786,2.4645,0;-.7937,-2.3987,0;-1.7786,-2.2255,0;-2.844,-2.6137,0;-3.4865,-3.38,0;1.7693,.8113,0;2.1106,-.1286,0;2.7092,1.1527,0;3.0505,.2127,0;-8.8505,1.1176,0;-8.208,1.8839,0;-3.6103,-1.9712,0;-4.2528,-2.7374,0;-8.0842,.4751,0;-7.4417,1.2414,0;-4.3766,-1.3287,0;-5.0191,-2.0949,0;-7.3179,-.1674,0;-6.6754,.5989,0;-5.1429,-.6862,0;-5.7854,-1.4524,0;-6.5517,-.8099,0;-5.9091,-.0436,0;
Duplicates	ChEBI179593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179593.sdf