CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08150 (7718)

Formula C₁₈H₂₁ClN₅

MW 342.85

InChIKey RZIDZIGAXXNODG-KTXKVIPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.4999

PSA 72.45

MR 101.645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.81211

PM7_Total_Energy_ev -3685.10985

PM7_Electronic_Energy_ev -29307.47744

PM7_Dipole_Debye 7.33979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.258

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 348.62

PM7_COSMO_Volue_cubic_ang 404.5

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 11.258

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 7.159244077834179

OPENEYE_Name [4-[(4-chlorophenyl)methyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]ammonium

SMILES c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl

Canonical_SMILES Clc1ccc(cc1)CC1([NH3+])CCN(CC1)c1ncnc2c1cc[nH]2

InChI 1/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1/fC18H21ClN5/h20-21H/q+1

InChI_3D 1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,15,16,18,7,9,10,8,11,12,17,24,23,21,19,20,22/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;s13s14;s9s17;d7s11;s7d12;s6s11;s12s15s16;s17;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s23;s23;s23;/rC:.9243,5.1401,0;-.4058,6.254,0;1.5697,5.9107,0;.2395,7.0247,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.0602,5.3156,0;1.2306,6.8569,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6933,2.7098,0;-.9583,2.7098,0;-2.6933,1.7046,0;-.9583,1.7046,0;-1.8258,3.2073,0;-.7022,4.549,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.9494,4.549,0;1.8726,7.6236,0;1.0951,4.6701,0;-.8985,6.3397,0;2.0619,5.8229,0;.0667,7.4938,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.8634,3.18,0;-3.1858,2.6235,0;-.4658,2.6235,0;-.7882,3.18,0;-3.1855,1.7924,0;-2.8662,1.2354,0;-.7854,1.2354,0;-.4661,1.7924,0;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-2.566,4.87,0;-3.3327,4.2279,0;-3.2704,4.9323,0;

Duplicates DB08150

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08150.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08150.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08150.sdf

Formula	C₁₈H₂₁ClN₅
MW	342.85
InChIKey	RZIDZIGAXXNODG-KTXKVIPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.4999
PSA	72.45
MR	101.645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.81211
PM7_Total_Energy_ev	-3685.10985
PM7_Electronic_Energy_ev	-29307.47744
PM7_Dipole_Debye	7.33979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.258
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	348.62
PM7_COSMO_Volue_cubic_ang	404.5
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	11.258
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	7.159244077834179
OPENEYE_Name	[4-[(4-chlorophenyl)methyl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]ammonium
SMILES	c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
Canonical_SMILES	Clc1ccc(cc1)CC1([NH3+])CCN(CC1)c1ncnc2c1cc[nH]2
InChI	1/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1/fC18H21ClN5/h20-21H/q+1
InChI_3D	1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,15,16,18,7,9,10,8,11,12,17,24,23,21,19,20,22/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;s13s14;s9s17;d7s11;s7d12;s6s11;s12s15s16;s17;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s23;s23;s23;/rC:.9243,5.1401,0;-.4058,6.254,0;1.5697,5.9107,0;.2395,7.0247,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.0602,5.3156,0;1.2306,6.8569,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6933,2.7098,0;-.9583,2.7098,0;-2.6933,1.7046,0;-.9583,1.7046,0;-1.8258,3.2073,0;-.7022,4.549,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.9494,4.549,0;1.8726,7.6236,0;1.0951,4.6701,0;-.8985,6.3397,0;2.0619,5.8229,0;.0667,7.4938,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.8634,3.18,0;-3.1858,2.6235,0;-.4658,2.6235,0;-.7882,3.18,0;-3.1855,1.7924,0;-2.8662,1.2354,0;-.7854,1.2354,0;-.4661,1.7924,0;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-2.566,4.87,0;-3.3327,4.2279,0;-3.2704,4.9323,0;
Duplicates	DB08150
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08150.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08150.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08150.sdf