CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100370_p7 (394)

Formula C₁₆H₂₄ClN₃O

MW 309.84

InChIKey AIOHJGSPWFLIAI-JWAMTAFQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 0.1304

PSA 64.56

MR 92.1285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 339.52196

PM7_Total_Energy_ev -3393.94827

PM7_Electronic_Energy_ev -27282.73156

PM7_Dipole_Debye 24.50768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.801

PM7_LUMO_Energy_ev -7.307

PM7_COSMO_Area_square_ang 315.47

PM7_COSMO_Volue_cubic_ang 391.03

PM7_Electron_Affinity_ev 7.307

PM7_Ionization_Energy_ev 14.801

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -11.054

PM7_Electronigativity_ev 11.054

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 16.30516626634641

OPENEYE_Name [(3~{S})-3-azaniumyl-4-(3,6-dihydro-2~{H}-pyridin-1-yl)-4-oxo-butyl]-[(4-chlorophenyl)methyl]ammonium

SMILES c1cc(ccc1C[NH2+]CCC(C(=O)N2CC=CCC2)[NH3+])Cl

Canonical_SMILES Clc1ccc(cc1)C[NH2+]CC[C@@H](C(=O)N1CCC=CC1)[NH3+]

InChI 1/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/p+2/fC16H24ClN3O/h18-19H/q+2

InChI_3D 1S/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/p+2/t15-/m0/s1

AuxInfo 1/1/N:7,8,10,1,2,3,4,14,15,11,12,13,5,6,16,9,21,18,19,17,20/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8;s10;s5;;s14;s9s14;s9s11s12;s16;s13s15;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;s19;/rC:2.634,7.8376,0;1.1314,8.7051,0;3.1366,8.7082,0;1.634,9.5757,0;1.634,7.8405,0;2.6392,9.5816,0;;-.8675,.4975,0;0,3.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.134,6.9745,0;-.366,4.3764,0;.134,5.2425,0;-.866,3.5104,0;0,2.0104,0;-1.7321,4.0104,0;.634,6.1085,0;.866,3.5104,0;3.1392,10.4476,0;2.8834,7.4043,0;.6314,8.7044,0;3.6366,8.7067,0;1.3828,10.0079,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.701,7.2245,0;1.567,6.7245,0;-.799,4.6264,0;.067,4.1264,0;.567,4.9925,0;-.299,5.4925,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;.201,6.3585,0;-2.1651,4.2604,0;1.067,5.8585,0;

Duplicates CHEMBL100370_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.sdf

Formula	C₁₆H₂₄ClN₃O
MW	309.84
InChIKey	AIOHJGSPWFLIAI-JWAMTAFQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	0.1304
PSA	64.56
MR	92.1285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	339.52196
PM7_Total_Energy_ev	-3393.94827
PM7_Electronic_Energy_ev	-27282.73156
PM7_Dipole_Debye	24.50768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.801
PM7_LUMO_Energy_ev	-7.307
PM7_COSMO_Area_square_ang	315.47
PM7_COSMO_Volue_cubic_ang	391.03
PM7_Electron_Affinity_ev	7.307
PM7_Ionization_Energy_ev	14.801
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-11.054
PM7_Electronigativity_ev	11.054
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	16.30516626634641
OPENEYE_Name	[(3~{S})-3-azaniumyl-4-(3,6-dihydro-2~{H}-pyridin-1-yl)-4-oxo-butyl]-[(4-chlorophenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CCC(C(=O)N2CC=CCC2)[NH3+])Cl
Canonical_SMILES	Clc1ccc(cc1)C[NH2+]CC[C@@H](C(=O)N1CCC=CC1)[NH3+]
InChI	1/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/p+2/fC16H24ClN3O/h18-19H/q+2
InChI_3D	1S/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/p+2/t15-/m0/s1
AuxInfo	1/1/N:7,8,10,1,2,3,4,14,15,11,12,13,5,6,16,9,21,18,19,17,20/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8;s10;s5;;s14;s9s14;s9s11s12;s16;s13s15;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;s19;/rC:2.634,7.8376,0;1.1314,8.7051,0;3.1366,8.7082,0;1.634,9.5757,0;1.634,7.8405,0;2.6392,9.5816,0;;-.8675,.4975,0;0,3.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.134,6.9745,0;-.366,4.3764,0;.134,5.2425,0;-.866,3.5104,0;0,2.0104,0;-1.7321,4.0104,0;.634,6.1085,0;.866,3.5104,0;3.1392,10.4476,0;2.8834,7.4043,0;.6314,8.7044,0;3.6366,8.7067,0;1.3828,10.0079,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.701,7.2245,0;1.567,6.7245,0;-.799,4.6264,0;.067,4.1264,0;.567,4.9925,0;-.299,5.4925,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;.201,6.3585,0;-2.1651,4.2604,0;1.067,5.8585,0;
Duplicates	CHEMBL100370_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p7.sdf