CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08800_p0 (8433)

Formula C₁₆H₂₀ClN₃

MW 289.81

InChIKey ICKFFNBDFNZJSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.3032

PSA 19.37

MR 85.258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.24321

PM7_Total_Energy_ev -3059.87782

PM7_Electronic_Energy_ev -22511.99065

PM7_Dipole_Debye 4.46625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 326.5

PM7_COSMO_Volue_cubic_ang 364.59

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.2664489950357187

OPENEYE_Name ~{N}'-[(4-chlorophenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)ethane-1,2-diamine

SMILES c1ccnc(c1)N(Cc2ccc(cc2)Cl)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccn1)Cc1ccc(cc1)Cl)C

InChI 1/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3

InChI_3D 1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,7,3,4,5,6,8,16,15,14,9,10,11,20,17,19,18/E:(1,2)(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;s9;;s15;d8s11;s11s14s15;s12s13s16;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;3.4582,-.005,0;4.3302,1.495,0;4.3273,-.5101,0;5.1992,.9898,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;5.2022,-.0153,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;6.0667,-.5178,0;0,-.5,0;-1.3001,.2469,0;3.0241,-.2531,0;4.3309,1.995,0;4.3243,-1.0101,0;5.6322,1.2398,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8601,5.0638,0;2.3626,5.9313,0;3.0451,5.7463,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;

Duplicates DB08800_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p0.sdf

Formula	C₁₆H₂₀ClN₃
MW	289.81
InChIKey	ICKFFNBDFNZJSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.3032
PSA	19.37
MR	85.258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.24321
PM7_Total_Energy_ev	-3059.87782
PM7_Electronic_Energy_ev	-22511.99065
PM7_Dipole_Debye	4.46625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	326.5
PM7_COSMO_Volue_cubic_ang	364.59
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.2664489950357187
OPENEYE_Name	~{N}'-[(4-chlorophenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)ethane-1,2-diamine
SMILES	c1ccnc(c1)N(Cc2ccc(cc2)Cl)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccn1)Cc1ccc(cc1)Cl)C
InChI	1/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3
InChI_3D	1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,7,3,4,5,6,8,16,15,14,9,10,11,20,17,19,18/E:(1,2)(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;s9;;s15;d8s11;s11s14s15;s12s13s16;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;3.4582,-.005,0;4.3302,1.495,0;4.3273,-.5101,0;5.1992,.9898,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;5.2022,-.0153,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;6.0667,-.5178,0;0,-.5,0;-1.3001,.2469,0;3.0241,-.2531,0;4.3309,1.995,0;4.3243,-1.0101,0;5.6322,1.2398,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8601,5.0638,0;2.3626,5.9313,0;3.0451,5.7463,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;
Duplicates	DB08800_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p0.sdf