CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08019_p7 (7539)

Formula C₂₀H₂₉ClN₅

MW 374.94

InChIKey VWCMAGONQJHIJZ-POLISKTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.4102

PSA 79.58

MR 113.183

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.66029

PM7_Total_Energy_ev -4039.1957

PM7_Electronic_Energy_ev -32380.35814

PM7_Dipole_Debye 13.08274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev -4.33

PM7_COSMO_Area_square_ang 426.42

PM7_COSMO_Volue_cubic_ang 471.55

PM7_Electron_Affinity_ev 4.33

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 6.153

PM7_Global_Hardness_ev 3.0765

PM7_Global_Softness_ev 0.32504469364537625

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -0.769125

PM7_Electrophilicity_ev 8.915365228343898

OPENEYE_Name 2-[[(3~{R},4~{S})-4-[(6-amino-4-methyl-2-pyridyl)methyl]pyrrolidin-3-yl]amino]ethyl-[(3-chlorophenyl)methyl]ammonium

SMILES c1cc(cc(c1)Cl)C[NH2+]CCNC2CNCC2Cc3cc(cc(n3)N)C

Canonical_SMILES Clc1cccc(c1)C[NH2+]CCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N

InChI 1/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/p+1/fC20H29ClN5/h23H,22H2/q+1

InChI_3D 1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/p+1/t16-,19-/m0/s1

AuxInfo 1/1/N:16,1,2,3,20,19,5,6,4,18,17,12,13,8,7,14,9,10,15,11,26,23,25,22,24,21/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;;;s12;s13s14;s8;s7;s10s14;;s19;d10s11;s12s13;s11;s15s19;s17s20;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s24;s25;s25;/rC:-3.5857,11.0305,0;-3.3714,10.0537,0;-2.8412,11.7059,0;-1.6755,10.4208,0;-.8675,.4975,0;.8675,.4975,0;-2.42,9.7454,0;;-1.8823,11.4044,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2045,3.1785,0;-3.2574,4.4926,0;-3.2531,2.8707,0;-2.6676,3.6831,0;0,-1,0;-2.21,8.7677,0;-1.735,2.0001,0;-1.5797,5.8347,0;-1.7898,6.8124,0;0,2.0104,0;-4.2118,4.1789,0;1.735,2.0001,0;-1.3696,4.857,0;-1.9999,7.7901,0;-1.1416,12.0763,0;-4.062,11.1826,0;-3.7417,9.7178,0;-2.9484,12.1942,0;-1.1999,10.2666,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3069,2.6891,0;-4.702,3.2282,0;-3.462,4.9488,0;-2.8249,4.7435,0;-3.4555,2.4135,0;-2.295,3.3497,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.7211,8.8728,0;-2.6988,8.6627,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-1.0909,5.9397,0;-2.0686,5.7296,0;-2.2786,6.7073,0;-1.301,6.9174,0;-4.6178,4.4706,0;1.7365,2.5001,0;2.1673,1.7489,0;-.8938,4.7035,0;-1.511,7.8951,0;-2.4887,7.685,0;

Duplicates DB08019_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08019_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08019_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08019_p7.sdf

Formula	C₂₀H₂₉ClN₅
MW	374.94
InChIKey	VWCMAGONQJHIJZ-POLISKTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.4102
PSA	79.58
MR	113.183
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.66029
PM7_Total_Energy_ev	-4039.1957
PM7_Electronic_Energy_ev	-32380.35814
PM7_Dipole_Debye	13.08274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	-4.33
PM7_COSMO_Area_square_ang	426.42
PM7_COSMO_Volue_cubic_ang	471.55
PM7_Electron_Affinity_ev	4.33
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	6.153
PM7_Global_Hardness_ev	3.0765
PM7_Global_Softness_ev	0.32504469364537625
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-0.769125
PM7_Electrophilicity_ev	8.915365228343898
OPENEYE_Name	2-[[(3~{R},4~{S})-4-[(6-amino-4-methyl-2-pyridyl)methyl]pyrrolidin-3-yl]amino]ethyl-[(3-chlorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)Cl)C[NH2+]CCNC2CNCC2Cc3cc(cc(n3)N)C
Canonical_SMILES	Clc1cccc(c1)C[NH2+]CCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
InChI	1/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/p+1/fC20H29ClN5/h23H,22H2/q+1
InChI_3D	1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/p+1/t16-,19-/m0/s1
AuxInfo	1/1/N:16,1,2,3,20,19,5,6,4,18,17,12,13,8,7,14,9,10,15,11,26,23,25,22,24,21/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;;;s12;s13s14;s8;s7;s10s14;;s19;d10s11;s12s13;s11;s15s19;s17s20;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s24;s25;s25;/rC:-3.5857,11.0305,0;-3.3714,10.0537,0;-2.8412,11.7059,0;-1.6755,10.4208,0;-.8675,.4975,0;.8675,.4975,0;-2.42,9.7454,0;;-1.8823,11.4044,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2045,3.1785,0;-3.2574,4.4926,0;-3.2531,2.8707,0;-2.6676,3.6831,0;0,-1,0;-2.21,8.7677,0;-1.735,2.0001,0;-1.5797,5.8347,0;-1.7898,6.8124,0;0,2.0104,0;-4.2118,4.1789,0;1.735,2.0001,0;-1.3696,4.857,0;-1.9999,7.7901,0;-1.1416,12.0763,0;-4.062,11.1826,0;-3.7417,9.7178,0;-2.9484,12.1942,0;-1.1999,10.2666,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3069,2.6891,0;-4.702,3.2282,0;-3.462,4.9488,0;-2.8249,4.7435,0;-3.4555,2.4135,0;-2.295,3.3497,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.7211,8.8728,0;-2.6988,8.6627,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-1.0909,5.9397,0;-2.0686,5.7296,0;-2.2786,6.7073,0;-1.301,6.9174,0;-4.6178,4.4706,0;1.7365,2.5001,0;2.1673,1.7489,0;-.8938,4.7035,0;-1.511,7.8951,0;-2.4887,7.685,0;
Duplicates	DB08019_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08019_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08019_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08019_p7.sdf