CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08148_p7 (7715)

Formula C₁₈H₂₁ClN₅

MW 342.85

InChIKey QOZMRRGNAZNWDN-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 2

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 2.68

logP 2.4564

PSA 72.45

MR 101.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.27607

PM7_Total_Energy_ev -3684.64094

PM7_Electronic_Energy_ev -29673.47963

PM7_Dipole_Debye 13.32289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev -3.749

PM7_COSMO_Area_square_ang 344.58

PM7_COSMO_Volue_cubic_ang 401.79

PM7_Electron_Affinity_ev 3.749

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -7.341

PM7_Electronigativity_ev 7.341

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 7.5014310968819595

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

SMILES c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)C[NH3+])Cl

Canonical_SMILES [NH3+]CC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1ccc(cc1)Cl

InChI 1/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)18(11-20)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;s9s13s14;s17;d7s11;s7d12;s6s11;s12s15s16;s18;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s23;s23;s23;/rC:-3.9339,4.3734,0;-2.6037,5.4874,0;-4.5793,5.1441,0;-3.2491,6.258,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.9494,4.549,0;-4.2401,6.0903,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-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;-.0602,5.3156,0;-4.8822,6.8569,0;-4.1047,3.9035,0;-2.1111,5.573,0;-5.0715,5.0563,0;-3.0763,6.7272,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-.4435,5.6367,0;.3232,4.9946,0;.2609,5.699,0;

Duplicates DB08148_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p7.sdf

Formula	C₁₈H₂₁ClN₅
MW	342.85
InChIKey	QOZMRRGNAZNWDN-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	2
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	2.68
logP	2.4564
PSA	72.45
MR	101.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.27607
PM7_Total_Energy_ev	-3684.64094
PM7_Electronic_Energy_ev	-29673.47963
PM7_Dipole_Debye	13.32289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	-3.749
PM7_COSMO_Area_square_ang	344.58
PM7_COSMO_Volue_cubic_ang	401.79
PM7_Electron_Affinity_ev	3.749
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-7.341
PM7_Electronigativity_ev	7.341
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	7.5014310968819595
OPENEYE_Name	[4-(4-chlorophenyl)-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]methylammonium
SMILES	c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)C[NH3+])Cl
Canonical_SMILES	[NH3+]CC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1ccc(cc1)Cl
InChI	1/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)18(11-20)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;s9s13s14;s17;d7s11;s7d12;s6s11;s12s15s16;s18;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s23;s23;s23;/rC:-3.9339,4.3734,0;-2.6037,5.4874,0;-4.5793,5.1441,0;-3.2491,6.258,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.9494,4.549,0;-4.2401,6.0903,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-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;-.0602,5.3156,0;-4.8822,6.8569,0;-4.1047,3.9035,0;-2.1111,5.573,0;-5.0715,5.0563,0;-3.0763,6.7272,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-1.0856,4.87,0;-.3189,4.2279,0;.1545,-2.1049,0;-.4435,5.6367,0;.3232,4.9946,0;.2609,5.699,0;
Duplicates	DB08148_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08148_p7.sdf