CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187859 (102256)

Formula C₁₇H₂₅ClN₂O₃

MW 340.85

InChIKey VATFNKWOWBWJKB-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.3148

PSA 78.43

MR 94.0524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.97401

PM7_Total_Energy_ev -3952.41822

PM7_Electronic_Energy_ev -31472.99864

PM7_Dipole_Debye 2.79376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 342.78

PM7_COSMO_Volue_cubic_ang 435.17

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.845373969375736

OPENEYE_Name ~{N}'-(5-chloro-2-hydroxy-phenyl)-~{N}-octyl-propanediamide

SMILES c1cc(cc(c1O)NC(=O)CC(=O)NCCCCCCCC)Cl

Canonical_SMILES CCCCCCCCNC(=O)CC(=O)Nc1cc(Cl)ccc1O

InChI 1/C17H25ClN2O3/c1-2-3-4-5-6-7-10-19-16(22)12-17(23)20-14-11-13(18)8-9-15(14)21/h8-9,11,21H,2-7,10,12H2,1H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C17H25ClN2O3/c1-2-3-4-5-6-7-10-19-16(22)12-17(23)20-14-11-13(18)8-9-15(14)21/h8-9,11,21H,2-7,10,12H2,1H3,(H,19,22)(H,20,23)

AuxInfo 1/1/N:9,11,12,13,14,15,16,2,1,17,3,10,6,4,5,8,7,23,19,18,22,21,20/F:m/rA:48nCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s7s8;s9;s11;s12;s13;s14;s15;s16;s4s7;s8s17;d7;d8;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.5995,.495,0;4.3301,-.5075,0;5.2085,7.9912,0;3.4648,-.0063,0;5.2071,6.9912,0;5.2056,5.9912,0;5.2042,4.9912,0;5.2027,3.9912,0;5.2012,2.9912,0;5.1998,1.9912,0;5.1983,.9912,0;1.7328,-.0038,0;5.1969,-.0088,0;2.601,1.495,0;4.3287,-1.5075,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7085,7.9905,0;4.7085,7.9919,0;5.2092,8.4912,0;3.7155,.4264,0;3.2142,-.4389,0;4.7071,6.9919,0;5.7071,6.9905,0;4.7056,5.9919,0;5.7056,5.9905,0;4.7042,4.9919,0;5.7042,4.9905,0;4.7027,3.9919,0;5.7027,3.9905,0;4.7012,2.9919,0;5.7012,2.9905,0;4.6998,1.9919,0;5.6998,1.9905,0;4.6983,.9919,0;5.6983,.9905,0;1.7321,-.5038,0;5.6295,-.2594,0;.433,-1.25,0;

Duplicates ChEBI187859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187859.sdf

Formula	C₁₇H₂₅ClN₂O₃
MW	340.85
InChIKey	VATFNKWOWBWJKB-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.3148
PSA	78.43
MR	94.0524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.97401
PM7_Total_Energy_ev	-3952.41822
PM7_Electronic_Energy_ev	-31472.99864
PM7_Dipole_Debye	2.79376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	342.78
PM7_COSMO_Volue_cubic_ang	435.17
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.845373969375736
OPENEYE_Name	~{N}'-(5-chloro-2-hydroxy-phenyl)-~{N}-octyl-propanediamide
SMILES	c1cc(cc(c1O)NC(=O)CC(=O)NCCCCCCCC)Cl
Canonical_SMILES	CCCCCCCCNC(=O)CC(=O)Nc1cc(Cl)ccc1O
InChI	1/C17H25ClN2O3/c1-2-3-4-5-6-7-10-19-16(22)12-17(23)20-14-11-13(18)8-9-15(14)21/h8-9,11,21H,2-7,10,12H2,1H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C17H25ClN2O3/c1-2-3-4-5-6-7-10-19-16(22)12-17(23)20-14-11-13(18)8-9-15(14)21/h8-9,11,21H,2-7,10,12H2,1H3,(H,19,22)(H,20,23)
AuxInfo	1/1/N:9,11,12,13,14,15,16,2,1,17,3,10,6,4,5,8,7,23,19,18,22,21,20/F:m/rA:48nCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s7s8;s9;s11;s12;s13;s14;s15;s16;s4s7;s8s17;d7;d8;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.5995,.495,0;4.3301,-.5075,0;5.2085,7.9912,0;3.4648,-.0063,0;5.2071,6.9912,0;5.2056,5.9912,0;5.2042,4.9912,0;5.2027,3.9912,0;5.2012,2.9912,0;5.1998,1.9912,0;5.1983,.9912,0;1.7328,-.0038,0;5.1969,-.0088,0;2.601,1.495,0;4.3287,-1.5075,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7085,7.9905,0;4.7085,7.9919,0;5.2092,8.4912,0;3.7155,.4264,0;3.2142,-.4389,0;4.7071,6.9919,0;5.7071,6.9905,0;4.7056,5.9919,0;5.7056,5.9905,0;4.7042,4.9919,0;5.7042,4.9905,0;4.7027,3.9919,0;5.7027,3.9905,0;4.7012,2.9919,0;5.7012,2.9905,0;4.6998,1.9919,0;5.6998,1.9905,0;4.6983,.9919,0;5.6983,.9905,0;1.7321,-.5038,0;5.6295,-.2594,0;.433,-1.25,0;
Duplicates	ChEBI187859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187859.sdf