CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183464 (98275)

Formula C₁₈H₁₇ClN₂O

MW 312.8

InChIKey PFSBGLFXLNKGCH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.16

logP 4.602

PSA 41.99

MR 90.6242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.35989

PM7_Total_Energy_ev -3373.88736

PM7_Electronic_Energy_ev -22621.55002

PM7_Dipole_Debye 4.4379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 360.03

PM7_COSMO_Volue_cubic_ang 379.51

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.246195400519995

OPENEYE_Name ~{N}-(4-chlorophenyl)-5-hex-1-ynyl-pyridine-3-carboxamide

SMILES C(#CCCCC)c1cc(cnc1)C(=O)Nc2ccc(cc2)Cl

Canonical_SMILES CCCCC#Cc1cncc(c1)C(=O)Nc1ccc(cc1)Cl

InChI 1/C18H17ClN2O/c1-2-3-4-5-6-14-11-15(13-20-12-14)18(22)21-17-9-7-16(19)8-10-17/h7-13H,2-4H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H17ClN2O/c1-2-3-4-5-6-14-11-15(13-20-12-14)18(22)21-17-9-7-16(19)8-10-17/h7-13H,2-4H2,1H3,(H,21,22)

AuxInfo 1/1/N:15,17,18,16,2,1,5,6,3,4,7,8,9,10,11,13,12,14,22,19,20,21/E:(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;s1d7s8;s7d9;s3d4;s5d6;s11;;s2;s15;s16s17;d8s9;s12s14;d14;s13;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-1.7328,-.0038,0;-2.5981,-.505,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;3.4648,-.0063,0;5.2044,-1.014,0;1.7328,-.0038,0;-6.0593,-2.51,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;6.0697,-1.5152,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;-6.4919,-2.7607,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.6003,.995,0;

Duplicates ChEBI183464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183464.sdf

Formula	C₁₈H₁₇ClN₂O
MW	312.8
InChIKey	PFSBGLFXLNKGCH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.16
logP	4.602
PSA	41.99
MR	90.6242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.35989
PM7_Total_Energy_ev	-3373.88736
PM7_Electronic_Energy_ev	-22621.55002
PM7_Dipole_Debye	4.4379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	360.03
PM7_COSMO_Volue_cubic_ang	379.51
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.246195400519995
OPENEYE_Name	~{N}-(4-chlorophenyl)-5-hex-1-ynyl-pyridine-3-carboxamide
SMILES	C(#CCCCC)c1cc(cnc1)C(=O)Nc2ccc(cc2)Cl
Canonical_SMILES	CCCCC#Cc1cncc(c1)C(=O)Nc1ccc(cc1)Cl
InChI	1/C18H17ClN2O/c1-2-3-4-5-6-14-11-15(13-20-12-14)18(22)21-17-9-7-16(19)8-10-17/h7-13H,2-4H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H17ClN2O/c1-2-3-4-5-6-14-11-15(13-20-12-14)18(22)21-17-9-7-16(19)8-10-17/h7-13H,2-4H2,1H3,(H,21,22)
AuxInfo	1/1/N:15,17,18,16,2,1,5,6,3,4,7,8,9,10,11,13,12,14,22,19,20,21/E:(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;s1d7s8;s7d9;s3d4;s5d6;s11;;s2;s15;s16s17;d8s9;s12s14;d14;s13;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-1.7328,-.0038,0;-2.5981,-.505,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;3.4648,-.0063,0;5.2044,-1.014,0;1.7328,-.0038,0;-6.0593,-2.51,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;6.0697,-1.5152,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;-6.4919,-2.7607,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.6003,.995,0;
Duplicates	ChEBI183464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183464.sdf