CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08018_p7 (7537)

Formula C₂₀H₂₉ClN₅

MW 374.94

InChIKey JDRSQGJWTVRNGM-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 195.13089

PM7_Total_Energy_ev -4039.02223

PM7_Electronic_Energy_ev -33251.11007

PM7_Dipole_Debye 12.57293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev -4.314

PM7_COSMO_Area_square_ang 426.76

PM7_COSMO_Volue_cubic_ang 476.27

PM7_Electron_Affinity_ev 4.314

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -7.463

PM7_Electronigativity_ev 7.463

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 8.843500952683392

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

SMILES c1cc(ccc1C[NH2+]CCNC2CNCC2Cc3cc(cc(n3)N)C)Cl

Canonical_SMILES Clc1ccc(cc1)C[NH2+]CCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N

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

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

AuxInfo 1/1/N:16,1,2,3,4,20,19,5,6,18,17,12,13,8,7,14,9,10,15,11,26,23,25,22,24,21/E:(2,3)(4,5)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;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:-3.3727,10.0496,0;-1.6764,10.4141,0;-3.5839,11.0323,0;-1.8876,11.3968,0;-.8675,.4975,0;.8675,.4975,0;-2.42,9.7454,0;;-2.8424,11.711,0;-.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;-3.0525,12.6886,0;-3.743,9.7137,0;-1.2008,10.2599,0;-4.0602,11.1844,0;-1.5158,11.7311,0;-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 DB08018_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p7.sdf

Formula	C₂₀H₂₉ClN₅
MW	374.94
InChIKey	JDRSQGJWTVRNGM-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	195.13089
PM7_Total_Energy_ev	-4039.02223
PM7_Electronic_Energy_ev	-33251.11007
PM7_Dipole_Debye	12.57293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	-4.314
PM7_COSMO_Area_square_ang	426.76
PM7_COSMO_Volue_cubic_ang	476.27
PM7_Electron_Affinity_ev	4.314
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-7.463
PM7_Electronigativity_ev	7.463
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	8.843500952683392
OPENEYE_Name	2-[[(3~{S},4~{S})-4-[(6-amino-4-methyl-2-pyridyl)methyl]pyrrolidin-3-yl]amino]ethyl-[(4-chlorophenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CCNC2CNCC2Cc3cc(cc(n3)N)C)Cl
Canonical_SMILES	Clc1ccc(cc1)C[NH2+]CCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
InChI	1/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/p+1/fC20H29ClN5/h23H,22H2/q+1
InChI_3D	1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/p+1/t16-,19+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,20,19,5,6,18,17,12,13,8,7,14,9,10,15,11,26,23,25,22,24,21/E:(2,3)(4,5)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;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:-3.3727,10.0496,0;-1.6764,10.4141,0;-3.5839,11.0323,0;-1.8876,11.3968,0;-.8675,.4975,0;.8675,.4975,0;-2.42,9.7454,0;;-2.8424,11.711,0;-.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;-3.0525,12.6886,0;-3.743,9.7137,0;-1.2008,10.2599,0;-4.0602,11.1844,0;-1.5158,11.7311,0;-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	DB08018_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p7.sdf