CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49190_s0 (14187)

Formula C₁₆H₃₂O

MW 240.43

InChIKey AULXFJFWCQVVTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 1

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 6.77

logP 5.5225

PSA 17.07

MR 79.226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.59451

PM7_Total_Energy_ev -2694.16011

PM7_Electronic_Energy_ev -18318.46465

PM7_Dipole_Debye 2.90058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 355.78

PM7_COSMO_Volue_cubic_ang 367.95

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 2.034184404661216

OPENEYE_Name (2~{R})-2-methylpentadecanal

SMILES C(=O)C(C)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC[C@H](C=O)C

InChI 1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3

InChI_3D 1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17/rA:49cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s3s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;-11.7583,5.634,0;.366,-1.366,0;-10.8923,5.134,0;-10.0263,4.634,0;-9.1603,4.134,0;-8.2942,3.634,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;-11.5083,6.067,0;-12.0083,5.201,0;-12.1913,5.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-11.1423,4.701,0;-10.6423,5.567,0;-10.2763,4.201,0;-9.7763,5.067,0;-9.4103,3.701,0;-8.9103,4.567,0;-8.5442,3.201,0;-8.0442,4.067,0;-7.1782,3.567,0;-7.6782,2.701,0;-6.3122,3.067,0;-6.8122,2.201,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;

Duplicates ChEBI49190_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49190_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49190_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49190_s0.sdf

Formula	C₁₆H₃₂O
MW	240.43
InChIKey	AULXFJFWCQVVTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	1
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	6.77
logP	5.5225
PSA	17.07
MR	79.226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.59451
PM7_Total_Energy_ev	-2694.16011
PM7_Electronic_Energy_ev	-18318.46465
PM7_Dipole_Debye	2.90058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	355.78
PM7_COSMO_Volue_cubic_ang	367.95
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	2.034184404661216
OPENEYE_Name	(2~{R})-2-methylpentadecanal
SMILES	C(=O)C(C)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC[C@H](C=O)C
InChI	1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3
InChI_3D	1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17/rA:49cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s3s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;-11.7583,5.634,0;.366,-1.366,0;-10.8923,5.134,0;-10.0263,4.634,0;-9.1603,4.134,0;-8.2942,3.634,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;-11.5083,6.067,0;-12.0083,5.201,0;-12.1913,5.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-11.1423,4.701,0;-10.6423,5.567,0;-10.2763,4.201,0;-9.7763,5.067,0;-9.4103,3.701,0;-8.9103,4.567,0;-8.5442,3.201,0;-8.0442,4.067,0;-7.1782,3.567,0;-7.6782,2.701,0;-6.3122,3.067,0;-6.8122,2.201,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;
Duplicates	ChEBI49190_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49190_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49190_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49190_s0.sdf