CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14670 (11960)

Formula C₁₂H₂₃ClO

MW 218.77

InChIKey NQGIJDNPUZEBRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 0

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 5.71

logP 4.6727

PSA 17.07

MR 64.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.80051

PM7_Total_Energy_ev -2348.14114

PM7_Electronic_Energy_ev -13827.11087

PM7_Dipole_Debye 3.26815

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.98

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 300.35

PM7_COSMO_Volue_cubic_ang 305.96

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 10.98

PM7_Energy_Gap_ev 10.85

PM7_Global_Hardness_ev 5.425

PM7_Global_Softness_ev 0.18433179723502305

PM7_Chemical_Potential_ev -5.555

PM7_Electronigativity_ev 5.555

PM7_Back_Donation_Energy_ev -1.35625

PM7_Electrophilicity_ev 2.844057603686636

OPENEYE_Name dodecanoyl chloride

SMILES C(=O)(CCCCCCCCCCC)Cl

Canonical_SMILES CCCCCCCCCCCC(=O)Cl

InChI 1/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3

InChI_3D 1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,11,9,7,5,3,1,14,13/rA:37nCCCCCCCCCCCCOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;

Duplicates DB14670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14670.sdf

Formula	C₁₂H₂₃ClO
MW	218.77
InChIKey	NQGIJDNPUZEBRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	0
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	5.71
logP	4.6727
PSA	17.07
MR	64.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.80051
PM7_Total_Energy_ev	-2348.14114
PM7_Electronic_Energy_ev	-13827.11087
PM7_Dipole_Debye	3.26815
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.98
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	300.35
PM7_COSMO_Volue_cubic_ang	305.96
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	10.98
PM7_Energy_Gap_ev	10.85
PM7_Global_Hardness_ev	5.425
PM7_Global_Softness_ev	0.18433179723502305
PM7_Chemical_Potential_ev	-5.555
PM7_Electronigativity_ev	5.555
PM7_Back_Donation_Energy_ev	-1.35625
PM7_Electrophilicity_ev	2.844057603686636
OPENEYE_Name	dodecanoyl chloride
SMILES	C(=O)(CCCCCCCCCCC)Cl
Canonical_SMILES	CCCCCCCCCCCC(=O)Cl
InChI	1/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3
InChI_3D	1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,11,9,7,5,3,1,14,13/rA:37nCCCCCCCCCCCCOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;
Duplicates	DB14670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14670.sdf