CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195041 (108238)

Formula C₁₄H₁₂Cl₂N₂O

MW 295.17

InChIKey YCSONRVOBAQYNN-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.7518

PSA 41.99

MR 76.5472

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.78798

PM7_Total_Energy_ev -3082.96312

PM7_Electronic_Energy_ev -19955.02096

PM7_Dipole_Debye 3.50415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 294.29

PM7_COSMO_Volue_cubic_ang 334.66

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 3.5288340573169354

OPENEYE_Name 3,4-dichloro-~{N}-[2-(4-pyridyl)ethyl]benzamide

SMILES c1cc(c(cc1C(=O)NCCc2ccncc2)Cl)Cl

Canonical_SMILES O=C(c1ccc(c(c1)Cl)Cl)NCCc1ccncc1

InChI 1/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,13,6,7,14,5,9,8,10,11,12,18,19,15,16,17/E:(3,4)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;s9;s13;s6d7;s12s14;d12;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;/rC:1.7314,-5.0013,0;1.7357,-6.0013,0;-.8675,.4975,0;.8675,.4975,0;-.0038,-5.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-4.5,0;;.8659,-6.5052,0;-.0082,-6.009,0;.866,-3.5,0;0,-1,0;0,-2,0;0,2.0104,0;0,-3,0;1.7321,-3,0;.8703,-7.5051,0;-.8735,-6.5103,0;2.164,-4.7506,0;2.1694,-6.25,0;-1.3001,.2469,0;1.3001,.2469,0;-.4364,-4.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;

Duplicates ChEBI195041

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195041.sdf

Formula	C₁₄H₁₂Cl₂N₂O
MW	295.17
InChIKey	YCSONRVOBAQYNN-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.7518
PSA	41.99
MR	76.5472
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.78798
PM7_Total_Energy_ev	-3082.96312
PM7_Electronic_Energy_ev	-19955.02096
PM7_Dipole_Debye	3.50415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	294.29
PM7_COSMO_Volue_cubic_ang	334.66
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	3.5288340573169354
OPENEYE_Name	3,4-dichloro-~{N}-[2-(4-pyridyl)ethyl]benzamide
SMILES	c1cc(c(cc1C(=O)NCCc2ccncc2)Cl)Cl
Canonical_SMILES	O=C(c1ccc(c(c1)Cl)Cl)NCCc1ccncc1
InChI	1/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,13,6,7,14,5,9,8,10,11,12,18,19,15,16,17/E:(3,4)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;s9;s13;s6d7;s12s14;d12;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;/rC:1.7314,-5.0013,0;1.7357,-6.0013,0;-.8675,.4975,0;.8675,.4975,0;-.0038,-5.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-4.5,0;;.8659,-6.5052,0;-.0082,-6.009,0;.866,-3.5,0;0,-1,0;0,-2,0;0,2.0104,0;0,-3,0;1.7321,-3,0;.8703,-7.5051,0;-.8735,-6.5103,0;2.164,-4.7506,0;2.1694,-6.25,0;-1.3001,.2469,0;1.3001,.2469,0;-.4364,-4.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;
Duplicates	ChEBI195041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195041.sdf