CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186562_s0 (101078)

Formula C₁₆H₃₁BrO

MW 319.32

InChIKey UNCLDPYYBFIMJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 14

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 7.58

logP 6.04

PSA 17.07

MR 87.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.28213

PM7_Total_Energy_ev -2903.04811

PM7_Electronic_Energy_ev -19516.10217

PM7_Dipole_Debye 2.75271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 382.42

PM7_COSMO_Volue_cubic_ang 401.74

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 2.9132423548938737

OPENEYE_Name (2~{S})-2-bromohexadecanal

SMILES C(=O)C(CCCCCCCCCCCCCC)Br

Canonical_SMILES CCCCCCCCCCCCCC[C@@H](C=O)Br

InChI 1/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3

InChI_3D 1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,18,17/rA:49cCCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;d1;s16;s1;s2;s2;s2;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:;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;.366,-1.366,0;-.25,.433,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;

Duplicates ChEBI186562_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186562_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186562_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186562_s0.sdf

Formula	C₁₆H₃₁BrO
MW	319.32
InChIKey	UNCLDPYYBFIMJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	14
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	7.58
logP	6.04
PSA	17.07
MR	87.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.28213
PM7_Total_Energy_ev	-2903.04811
PM7_Electronic_Energy_ev	-19516.10217
PM7_Dipole_Debye	2.75271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	382.42
PM7_COSMO_Volue_cubic_ang	401.74
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	2.9132423548938737
OPENEYE_Name	(2~{S})-2-bromohexadecanal
SMILES	C(=O)C(CCCCCCCCCCCCCC)Br
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](C=O)Br
InChI	1/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3
InChI_3D	1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,18,17/rA:49cCCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;d1;s16;s1;s2;s2;s2;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:;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;.366,-1.366,0;-.25,.433,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;
Duplicates	ChEBI186562_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186562_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186562_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186562_s0.sdf