CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49189_s0 (14186)

Formula C₁₉H₃₈O

MW 282.51

InChIKey IZJRIIWUSIGEAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.53

logP 6.2605

PSA 17.07

MR 93.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.99545

PM7_Total_Energy_ev -3143.82969

PM7_Electronic_Energy_ev -27809.22337

PM7_Dipole_Debye 2.75409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev 0.69

PM7_COSMO_Area_square_ang 342.97

PM7_COSMO_Volue_cubic_ang 448.54

PM7_Electron_Affinity_ev -0.69

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 10.645

PM7_Global_Hardness_ev 5.3225

PM7_Global_Softness_ev 0.18788163457022075

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.330625

PM7_Electrophilicity_ev 2.015975223109441

OPENEYE_Name (2~{S},6~{S},10~{S})-2,6,10,14-tetramethylpentadecanal

SMILES C(=O)C(C)CCCC(C)CCCC(C)CCCC(C)C

Canonical_SMILES O=C[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C

InChI 1/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3

InChI_3D 1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3/t17-,18-,19-/m0/s1

AuxInfo 1/0/N:3,4,6,5,2,8,9,7,12,13,15,14,11,10,1,17,19,18,16,20/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8;s8;s9;s9;s1s2s10;s3s4s12;s5s11s14;s6s13s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;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;s17;s18;s19;/rC:;-1.366,-.366,0;3.5622,-7.8301,0;3.9282,-9.1962,0;2.4641,-3.7321,0;7.2942,-5.366,0;1.2321,-1.866,0;5.4282,-6.5981,0;4.6962,-3.866,0;.366,-1.366,0;2.0981,-2.366,0;4.9282,-7.4641,0;5.9282,-5.7321,0;3.8301,-3.366,0;5.5622,-4.366,0;-.5,-.866,0;4.4282,-8.3301,0;2.9641,-2.866,0;6.4282,-4.866,0;1,0,0;-.25,.433,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;3.8122,-7.3971,0;3.3122,-8.2631,0;3.1292,-7.5801,0;3.4952,-8.9462,0;3.6782,-9.6292,0;4.3612,-9.4462,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;7.0442,-5.799,0;7.5442,-4.933,0;7.7272,-5.616,0;.9821,-2.299,0;1.4821,-1.433,0;5.8612,-6.8481,0;4.9952,-6.3481,0;4.4462,-4.299,0;4.9462,-3.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4952,-7.2141,0;5.3612,-7.7141,0;6.3612,-5.9821,0;5.4952,-5.4821,0;4.0801,-2.933,0;3.5801,-3.799,0;5.3122,-4.799,0;5.8122,-3.933,0;-.75,-1.299,0;4.8612,-8.5801,0;3.2141,-2.433,0;6.6782,-4.433,0;

Duplicates ChEBI49189_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49189_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49189_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49189_s0.sdf

Formula	C₁₉H₃₈O
MW	282.51
InChIKey	IZJRIIWUSIGEAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.53
logP	6.2605
PSA	17.07
MR	93.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.99545
PM7_Total_Energy_ev	-3143.82969
PM7_Electronic_Energy_ev	-27809.22337
PM7_Dipole_Debye	2.75409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	0.69
PM7_COSMO_Area_square_ang	342.97
PM7_COSMO_Volue_cubic_ang	448.54
PM7_Electron_Affinity_ev	-0.69
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	10.645
PM7_Global_Hardness_ev	5.3225
PM7_Global_Softness_ev	0.18788163457022075
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.330625
PM7_Electrophilicity_ev	2.015975223109441
OPENEYE_Name	(2~{S},6~{S},10~{S})-2,6,10,14-tetramethylpentadecanal
SMILES	C(=O)C(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	O=C[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
InChI	1/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3
InChI_3D	1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3/t17-,18-,19-/m0/s1
AuxInfo	1/0/N:3,4,6,5,2,8,9,7,12,13,15,14,11,10,1,17,19,18,16,20/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8;s8;s9;s9;s1s2s10;s3s4s12;s5s11s14;s6s13s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;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;s17;s18;s19;/rC:;-1.366,-.366,0;3.5622,-7.8301,0;3.9282,-9.1962,0;2.4641,-3.7321,0;7.2942,-5.366,0;1.2321,-1.866,0;5.4282,-6.5981,0;4.6962,-3.866,0;.366,-1.366,0;2.0981,-2.366,0;4.9282,-7.4641,0;5.9282,-5.7321,0;3.8301,-3.366,0;5.5622,-4.366,0;-.5,-.866,0;4.4282,-8.3301,0;2.9641,-2.866,0;6.4282,-4.866,0;1,0,0;-.25,.433,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;3.8122,-7.3971,0;3.3122,-8.2631,0;3.1292,-7.5801,0;3.4952,-8.9462,0;3.6782,-9.6292,0;4.3612,-9.4462,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;7.0442,-5.799,0;7.5442,-4.933,0;7.7272,-5.616,0;.9821,-2.299,0;1.4821,-1.433,0;5.8612,-6.8481,0;4.9952,-6.3481,0;4.4462,-4.299,0;4.9462,-3.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4952,-7.2141,0;5.3612,-7.7141,0;6.3612,-5.9821,0;5.4952,-5.4821,0;4.0801,-2.933,0;3.5801,-3.799,0;5.3122,-4.799,0;5.8122,-3.933,0;-.75,-1.299,0;4.8612,-8.5801,0;3.2141,-2.433,0;6.6782,-4.433,0;
Duplicates	ChEBI49189_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49189_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49189_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49189_s0.sdf