CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08800_p7 (8434)

Formula C₁₆H₂₁ClN₃

MW 290.82

InChIKey ICKFFNBDFNZJSX-VMSBEJMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 1.8861

PSA 20.57

MR 86.5157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.72811

PM7_Total_Energy_ev -3067.23951

PM7_Electronic_Energy_ev -23969.62456

PM7_Dipole_Debye 7.71492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.135

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 300.62

PM7_COSMO_Volue_cubic_ang 371.88

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 12.135

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -7.824

PM7_Electronigativity_ev 7.824

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 7.099858037578288

OPENEYE_Name 2-[(4-chlorophenyl)methyl-(2-pyridyl)amino]ethyl-dimethyl-ammonium

SMILES c1ccnc(c1)N(Cc2ccc(cc2)Cl)CC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC16H21ClN3/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.7438,4.9972,0;1.7468,6.0001,0;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;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;1.2468,6.0016,0;2.2468,5.9987,0;1.7483,6.5001,0;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;1.2438,5.0016,0;

Duplicates DB08800_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p7.sdf

Formula	C₁₆H₂₁ClN₃
MW	290.82
InChIKey	ICKFFNBDFNZJSX-VMSBEJMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	1.8861
PSA	20.57
MR	86.5157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.72811
PM7_Total_Energy_ev	-3067.23951
PM7_Electronic_Energy_ev	-23969.62456
PM7_Dipole_Debye	7.71492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.135
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	300.62
PM7_COSMO_Volue_cubic_ang	371.88
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	12.135
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-7.824
PM7_Electronigativity_ev	7.824
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	7.099858037578288
OPENEYE_Name	2-[(4-chlorophenyl)methyl-(2-pyridyl)amino]ethyl-dimethyl-ammonium
SMILES	c1ccnc(c1)N(Cc2ccc(cc2)Cl)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC16H21ClN3/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.7438,4.9972,0;1.7468,6.0001,0;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;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;1.2468,6.0016,0;2.2468,5.9987,0;1.7483,6.5001,0;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;1.2438,5.0016,0;
Duplicates	DB08800_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08800_p7.sdf