CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186895 (101376)

Formula C₁₉H₃₆O

MW 280.49

InChIKey VEHBXHNRALNERE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 10

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 7.27

logP 6.277

PSA 12.53

MR 91.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.79094

PM7_Total_Energy_ev -3115.21234

PM7_Electronic_Energy_ev -23227.50109

PM7_Dipole_Debye 1.80723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev 1.059

PM7_COSMO_Area_square_ang 404.99

PM7_COSMO_Volue_cubic_ang 429.61

PM7_Electron_Affinity_ev -1.059

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 11.205

PM7_Global_Hardness_ev 5.6025

PM7_Global_Softness_ev 0.178491744756805

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.400625

PM7_Electrophilicity_ev 1.8423375502008033

OPENEYE_Name (2~{S},3~{R})-2-dec-9-enyl-3-(5-methylhexyl)oxirane

SMILES C=CCCCCCCCCC1C(O1)CCCCC(C)C

Canonical_SMILES C=CCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C

InChI 1/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3

InChI_3D 1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3/t18-,19+/m0/s1

AuxInfo 1/0/N:1,5,6,2,7,10,13,16,17,14,11,15,12,18,8,9,19,3,4,20/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s5s6s18;s3s4;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-2.6292,-9.9448,0;-1.6896,-9.6025,0;;1,0,0;6.041,.7668,0;6.6396,2.048,0;-1.5163,-8.6176,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.343,-7.6327,0;-.4766,-2.7084,0;2.8799,.6827,0;-1.1697,-6.6479,0;-.6498,-3.6933,0;3.8198,1.024,0;-.9964,-5.663,0;-.8231,-4.6781,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-2.7158,-10.4373,0;-3.0123,-9.6236,0;-1.3065,-9.9237,0;-.47,.1707,0;1.0866,-.4924,0;5.5711,.5961,0;6.511,.9374,0;6.2117,.2968,0;6.8103,1.5781,0;6.469,2.518,0;7.1096,2.2187,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;.0159,-2.795,0;-.969,-2.6217,0;3.0505,.2127,0;2.7092,1.1527,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;3.9905,.5541,0;3.6491,1.494,0;-1.4889,-5.5764,0;-.504,-5.7497,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;4.9304,.8954,0;4.5891,1.8353,0;5.529,2.1767,0;

Duplicates ChEBI186895

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186895.sdf

Formula	C₁₉H₃₆O
MW	280.49
InChIKey	VEHBXHNRALNERE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	10
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	7.27
logP	6.277
PSA	12.53
MR	91.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.79094
PM7_Total_Energy_ev	-3115.21234
PM7_Electronic_Energy_ev	-23227.50109
PM7_Dipole_Debye	1.80723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	1.059
PM7_COSMO_Area_square_ang	404.99
PM7_COSMO_Volue_cubic_ang	429.61
PM7_Electron_Affinity_ev	-1.059
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	11.205
PM7_Global_Hardness_ev	5.6025
PM7_Global_Softness_ev	0.178491744756805
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.400625
PM7_Electrophilicity_ev	1.8423375502008033
OPENEYE_Name	(2~{S},3~{R})-2-dec-9-enyl-3-(5-methylhexyl)oxirane
SMILES	C=CCCCCCCCCC1C(O1)CCCCC(C)C
Canonical_SMILES	C=CCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C
InChI	1/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3
InChI_3D	1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3/t18-,19+/m0/s1
AuxInfo	1/0/N:1,5,6,2,7,10,13,16,17,14,11,15,12,18,8,9,19,3,4,20/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s5s6s18;s3s4;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-2.6292,-9.9448,0;-1.6896,-9.6025,0;;1,0,0;6.041,.7668,0;6.6396,2.048,0;-1.5163,-8.6176,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.343,-7.6327,0;-.4766,-2.7084,0;2.8799,.6827,0;-1.1697,-6.6479,0;-.6498,-3.6933,0;3.8198,1.024,0;-.9964,-5.663,0;-.8231,-4.6781,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-2.7158,-10.4373,0;-3.0123,-9.6236,0;-1.3065,-9.9237,0;-.47,.1707,0;1.0866,-.4924,0;5.5711,.5961,0;6.511,.9374,0;6.2117,.2968,0;6.8103,1.5781,0;6.469,2.518,0;7.1096,2.2187,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;.0159,-2.795,0;-.969,-2.6217,0;3.0505,.2127,0;2.7092,1.1527,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;3.9905,.5541,0;3.6491,1.494,0;-1.4889,-5.5764,0;-.504,-5.7497,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;4.9304,.8954,0;4.5891,1.8353,0;5.529,2.1767,0;
Duplicates	ChEBI186895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186895.sdf