CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100370_p0 (393)

Formula C₁₆H₂₂ClN₃O

MW 307.82

InChIKey AIOHJGSPWFLIAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.9646

PSA 58.36

MR 89.6131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.56356

PM7_Total_Energy_ev -3382.68031

PM7_Electronic_Energy_ev -25038.72292

PM7_Dipole_Debye 2.46742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 336.88

PM7_COSMO_Volue_cubic_ang 386.68

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.639019088255109

OPENEYE_Name (2~{S})-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2~{H}-pyridin-1-yl)butan-1-one

SMILES c1cc(ccc1CNCCC(C(=O)N2CC=CCC2)N)Cl

Canonical_SMILES Clc1ccc(cc1)CNCC[C@@H](C(=O)N1CCC=CC1)N

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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0608,4.5129,0;5.1933,3.0104,0;6.9313,4.0103,0;6.0638,2.5078,0;5.1962,4.0104,0;6.9372,3.0052,0;;-.8675,.4975,0;0,3.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3301,4.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;0,2.0104,0;.366,4.3764,0;3.4641,5.0104,0;-.866,3.5104,0;7.8032,2.5052,0;6.06,5.0129,0;4.7599,2.761,0;7.3636,4.2616,0;6.0623,2.0078,0;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;4.0801,4.0774,0;4.5801,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;-.134,4.3764,0;.616,4.8094,0;3.4641,5.5104,0;

Duplicates CHEMBL100370_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p0.sdf

Formula	C₁₆H₂₂ClN₃O
MW	307.82
InChIKey	AIOHJGSPWFLIAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.9646
PSA	58.36
MR	89.6131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.56356
PM7_Total_Energy_ev	-3382.68031
PM7_Electronic_Energy_ev	-25038.72292
PM7_Dipole_Debye	2.46742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	336.88
PM7_COSMO_Volue_cubic_ang	386.68
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.639019088255109
OPENEYE_Name	(2~{S})-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2~{H}-pyridin-1-yl)butan-1-one
SMILES	c1cc(ccc1CNCCC(C(=O)N2CC=CCC2)N)Cl
Canonical_SMILES	Clc1ccc(cc1)CNCC[C@@H](C(=O)N1CCC=CC1)N
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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0608,4.5129,0;5.1933,3.0104,0;6.9313,4.0103,0;6.0638,2.5078,0;5.1962,4.0104,0;6.9372,3.0052,0;;-.8675,.4975,0;0,3.0104,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3301,4.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;0,2.0104,0;.366,4.3764,0;3.4641,5.0104,0;-.866,3.5104,0;7.8032,2.5052,0;6.06,5.0129,0;4.7599,2.761,0;7.3636,4.2616,0;6.0623,2.0078,0;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;4.0801,4.0774,0;4.5801,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;-.134,4.3764,0;.616,4.8094,0;3.4641,5.5104,0;
Duplicates	CHEMBL100370_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100370_p0.sdf