CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08018_p0 (7536)

Formula C₂₀H₂₈ClN₅

MW 373.93

InChIKey JDRSQGJWTVRNGM-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.8273

PSA 75

MR 111.925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.10086

PM7_Total_Energy_ev -4032.02936

PM7_Electronic_Energy_ev -32938.17761

PM7_Dipole_Debye 1.95492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 421.32

PM7_COSMO_Volue_cubic_ang 470.94

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.467645845558033

OPENEYE_Name ~{N}'-[(3~{S},4~{S})-4-[(6-amino-4-methyl-2-pyridyl)methyl]pyrrolidin-3-yl]-~{N}-[(4-chlorophenyl)methyl]ethane-1,2-diamine

SMILES c1cc(ccc1CNCCNC2CNCC2Cc3cc(cc(n3)N)C)Cl

Canonical_SMILES Clc1ccc(cc1)CNCCN[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)/f/h22H2

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)/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:54cCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.7295,10.1087,0;.4343,8.8219,0;.016,10.783,0;1.1798,9.4962,0;-.8675,.4975,0;.8675,.4975,0;-.5166,9.1316,0;;.9745,10.4801,0;-.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;-1.2582,8.4608,0;-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;1.7161,11.1509,0;-1.2056,10.2615,0;.5386,8.3329,0;-.0905,11.2715,0;1.6552,9.3413,0;-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;-.9228,8.09,0;-1.5936,8.8317,0;-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;-2.4758,7.9435,0;

Duplicates DB08018_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p0.sdf

Formula	C₂₀H₂₈ClN₅
MW	373.93
InChIKey	JDRSQGJWTVRNGM-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.8273
PSA	75
MR	111.925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.10086
PM7_Total_Energy_ev	-4032.02936
PM7_Electronic_Energy_ev	-32938.17761
PM7_Dipole_Debye	1.95492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	421.32
PM7_COSMO_Volue_cubic_ang	470.94
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.467645845558033
OPENEYE_Name	~{N}'-[(3~{S},4~{S})-4-[(6-amino-4-methyl-2-pyridyl)methyl]pyrrolidin-3-yl]-~{N}-[(4-chlorophenyl)methyl]ethane-1,2-diamine
SMILES	c1cc(ccc1CNCCNC2CNCC2Cc3cc(cc(n3)N)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CNCCN[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)/f/h22H2
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)/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:54cCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.7295,10.1087,0;.4343,8.8219,0;.016,10.783,0;1.1798,9.4962,0;-.8675,.4975,0;.8675,.4975,0;-.5166,9.1316,0;;.9745,10.4801,0;-.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;-1.2582,8.4608,0;-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;1.7161,11.1509,0;-1.2056,10.2615,0;.5386,8.3329,0;-.0905,11.2715,0;1.6552,9.3413,0;-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;-.9228,8.09,0;-1.5936,8.8317,0;-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;-2.4758,7.9435,0;
Duplicates	DB08018_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08018_p0.sdf