CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190119_s0 (104210)

Formula C₁₆H₃₁BrO₂

MW 335.32

InChIKey RGAZRPDRVKDCPI-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.51

logP 5.9257

PSA 37.3

MR 88.6678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.0981

PM7_Total_Energy_ev -3199.17751

PM7_Electronic_Energy_ev -21540.89482

PM7_Dipole_Debye 3.1637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 389.26

PM7_COSMO_Volue_cubic_ang 410.24

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 2.3972933787777673

OPENEYE_Name (3~{S})-3-bromohexadecanoic acid

SMILES C(=O)(CC(CCCCCCCCCCCCC)Br)O

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

InChI 1/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,17,18/E:(18,19)/F:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,18,17/rA:50cCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3s15;d1;s1;s16;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;s18;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-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;1,0,0;-.5,.866,0;-.134,-2.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-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;-.25,1.299,0;

Duplicates ChEBI190119_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190119_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190119_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190119_s0.sdf

Formula	C₁₆H₃₁BrO₂
MW	335.32
InChIKey	RGAZRPDRVKDCPI-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.51
logP	5.9257
PSA	37.3
MR	88.6678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.0981
PM7_Total_Energy_ev	-3199.17751
PM7_Electronic_Energy_ev	-21540.89482
PM7_Dipole_Debye	3.1637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	389.26
PM7_COSMO_Volue_cubic_ang	410.24
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	2.3972933787777673
OPENEYE_Name	(3~{S})-3-bromohexadecanoic acid
SMILES	C(=O)(CC(CCCCCCCCCCCCC)Br)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](CC(=O)O)Br
InChI	1/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,17,18/E:(18,19)/F:2,4,5,6,7,8,9,10,11,12,13,14,15,3,16,1,19,18,17/rA:50cCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3s15;d1;s1;s16;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;s18;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-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;1,0,0;-.5,.866,0;-.134,-2.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-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;-.25,1.299,0;
Duplicates	ChEBI190119_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190119_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190119_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190119_s0.sdf