CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192621 (106180)

Formula C₁₇H₁₇ClN₂O₂

MW 316.79

InChIKey PZFOQVWSTNVRQN-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.5669

PSA 41.57

MR 91.3932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.83029

PM7_Total_Energy_ev -3546.84297

PM7_Electronic_Energy_ev -25942.8392

PM7_Dipole_Debye 2.90538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 322.37

PM7_COSMO_Volue_cubic_ang 371.29

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.984804794520548

OPENEYE_Name 4-chloro-~{N}-(2-morpholinophenyl)benzamide

SMILES c1ccc(c(c1)N2CCOCC2)NC(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)Nc1ccccc1N1CCOCC1

InChI 1/C17H17ClN2O2/c18-14-7-5-13(6-8-14)17(21)19-15-3-1-2-4-16(15)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H17ClN2O2/c18-14-7-5-13(6-8-14)17(21)19-15-3-1-2-4-16(15)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)

AuxInfo 1/1/N:2,1,6,5,3,4,7,8,14,15,16,17,9,12,11,10,13,22,19,18,20,21/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;s14;s15;s10s14s15;s11s13;d13;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:1.7396,-3.7476,0;.8764,-4.2526,0;-3.4671,-2.7603,0;-2.604,-1.2551,0;1.7395,-2.7475,0;.0044,-3.7526,0;-4.3391,-2.2602,0;-3.4761,-.7551,0;-2.604,-2.2552,0;.8675,-2.2475,0;-.0045,-2.7475,0;-4.348,-1.2551,0;-1.7365,-2.7526,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-.872,-2.2501,0;-1.7335,-3.7526,0;.8675,1.5129,0;-5.2155,-.7577,0;2.1733,-3.9963,0;.8786,-4.7526,0;-3.4649,-3.2602,0;-2.1714,-1.0045,0;2.1721,-2.4969,0;-.4271,-4.0052,0;-4.7706,-2.5128,0;-3.4761,-.2551,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8734,-1.7501,0;

Duplicates ChEBI192621

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192621.sdf

Formula	C₁₇H₁₇ClN₂O₂
MW	316.79
InChIKey	PZFOQVWSTNVRQN-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.5669
PSA	41.57
MR	91.3932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.83029
PM7_Total_Energy_ev	-3546.84297
PM7_Electronic_Energy_ev	-25942.8392
PM7_Dipole_Debye	2.90538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	322.37
PM7_COSMO_Volue_cubic_ang	371.29
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.984804794520548
OPENEYE_Name	4-chloro-~{N}-(2-morpholinophenyl)benzamide
SMILES	c1ccc(c(c1)N2CCOCC2)NC(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)Nc1ccccc1N1CCOCC1
InChI	1/C17H17ClN2O2/c18-14-7-5-13(6-8-14)17(21)19-15-3-1-2-4-16(15)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H17ClN2O2/c18-14-7-5-13(6-8-14)17(21)19-15-3-1-2-4-16(15)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)
AuxInfo	1/1/N:2,1,6,5,3,4,7,8,14,15,16,17,9,12,11,10,13,22,19,18,20,21/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;s14;s15;s10s14s15;s11s13;d13;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:1.7396,-3.7476,0;.8764,-4.2526,0;-3.4671,-2.7603,0;-2.604,-1.2551,0;1.7395,-2.7475,0;.0044,-3.7526,0;-4.3391,-2.2602,0;-3.4761,-.7551,0;-2.604,-2.2552,0;.8675,-2.2475,0;-.0045,-2.7475,0;-4.348,-1.2551,0;-1.7365,-2.7526,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-.872,-2.2501,0;-1.7335,-3.7526,0;.8675,1.5129,0;-5.2155,-.7577,0;2.1733,-3.9963,0;.8786,-4.7526,0;-3.4649,-3.2602,0;-2.1714,-1.0045,0;2.1721,-2.4969,0;-.4271,-4.0052,0;-4.7706,-2.5128,0;-3.4761,-.2551,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8734,-1.7501,0;
Duplicates	ChEBI192621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192621.sdf