CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189815_p7 (2531942)

Formula C₁₈H₂₂ClN₆

MW 357.87

InChIKey KFKZDFAQBWTXQI-DOOPZBGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.0937

PSA 84.48

MR 106.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.87666

PM7_Total_Energy_ev -3884.96992

PM7_Electronic_Energy_ev -32734.01619

PM7_Dipole_Debye 11.53306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev -3.222

PM7_COSMO_Area_square_ang 351.89

PM7_COSMO_Volue_cubic_ang 423.03

PM7_Electron_Affinity_ev 3.222

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -7.007

PM7_Electronigativity_ev 7.007

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 6.485871730515192

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

SMILES c1cc(cc(c1)Cl)Nc2nc3c(cc[nH]3)c(n2)N4CCC(CC4)(C)[NH3+]

Canonical_SMILES Clc1cccc(c1)Nc1nc(N2CCC(CC2)(C)[NH3+])c2c(n1)[nH]cc2

InChI 1/C18H21ClN6/c1-18(20)6-9-25(10-7-18)16-14-5-8-21-15(14)23-17(24-16)22-13-4-2-3-12(19)11-13/h2-5,8,11H,6-7,9-10,20H2,1H3,(H2,21,22,23,24)/p+1/fC18H22ClN6/h20-22H/q+1

InChI_3D 1S/C18H21ClN6/c1-18(20)6-9-25(10-7-18)16-14-5-8-21-15(14)23-17(24-16)22-13-4-2-3-12(19)11-13/h2-5,8,11H,6-7,9-10,20H2,1H3,(H2,21,22,23,24)/p+1

AuxInfo 1/1/N:18,1,3,2,4,13,14,6,15,16,5,9,8,7,10,11,12,17,25,23,21,24,19,20,22/E:(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;s7;;;;s13;s14;s13s14;s17;s10d12;d11s12;s6s10;s11s15s16;s17;s8s12;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s21;s23;s23;s24;s23;/rC:-6.1608,-1.3242,0;-5.2919,-1.8192,0;-6.1637,-.319,0;;-4.4287,-.314,0;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-5.2977,.1912,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.9583,3.4598,0;-2.6933,3.4598,0;-.9583,2.4546,0;-2.6933,2.4546,0;-1.8258,3.9573,0;-2.9494,5.299,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.7022,5.299,0;-3.5591,-1.818,0;-5.3005,1.1912,0;-6.5928,-1.576,0;-5.2905,-2.3192,0;-6.5982,-.0715,0;.1545,.4755,0;-3.9957,-.0641,0;1.092,-.8146,0;-.7882,3.93,0;-.4658,3.3735,0;-3.1858,3.3735,0;-2.8634,3.93,0;-.4661,2.5424,0;-.7854,1.9854,0;-2.8662,1.9854,0;-3.1855,2.5424,0;-3.3327,4.9779,0;-2.566,5.62,0;-3.2704,5.6823,0;.1545,-2.1049,0;-1.0856,5.62,0;-.3189,4.9779,0;-3.5584,-2.318,0;-.3812,5.6823,0;

Duplicates CHEMBL5189815_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189815_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189815_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189815_p7.sdf

Formula	C₁₈H₂₂ClN₆
MW	357.87
InChIKey	KFKZDFAQBWTXQI-DOOPZBGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.0937
PSA	84.48
MR	106.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.87666
PM7_Total_Energy_ev	-3884.96992
PM7_Electronic_Energy_ev	-32734.01619
PM7_Dipole_Debye	11.53306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	-3.222
PM7_COSMO_Area_square_ang	351.89
PM7_COSMO_Volue_cubic_ang	423.03
PM7_Electron_Affinity_ev	3.222
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-7.007
PM7_Electronigativity_ev	7.007
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	6.485871730515192
OPENEYE_Name	[1-[2-(3-chloroanilino)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(cc(c1)Cl)Nc2nc3c(cc[nH]3)c(n2)N4CCC(CC4)(C)[NH3+]
Canonical_SMILES	Clc1cccc(c1)Nc1nc(N2CCC(CC2)(C)[NH3+])c2c(n1)[nH]cc2
InChI	1/C18H21ClN6/c1-18(20)6-9-25(10-7-18)16-14-5-8-21-15(14)23-17(24-16)22-13-4-2-3-12(19)11-13/h2-5,8,11H,6-7,9-10,20H2,1H3,(H2,21,22,23,24)/p+1/fC18H22ClN6/h20-22H/q+1
InChI_3D	1S/C18H21ClN6/c1-18(20)6-9-25(10-7-18)16-14-5-8-21-15(14)23-17(24-16)22-13-4-2-3-12(19)11-13/h2-5,8,11H,6-7,9-10,20H2,1H3,(H2,21,22,23,24)/p+1
AuxInfo	1/1/N:18,1,3,2,4,13,14,6,15,16,5,9,8,7,10,11,12,17,25,23,21,24,19,20,22/E:(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;s7;;;;s13;s14;s13s14;s17;s10d12;d11s12;s6s10;s11s15s16;s17;s8s12;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s21;s23;s23;s24;s23;/rC:-6.1608,-1.3242,0;-5.2919,-1.8192,0;-6.1637,-.319,0;;-4.4287,-.314,0;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-5.2977,.1912,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.9583,3.4598,0;-2.6933,3.4598,0;-.9583,2.4546,0;-2.6933,2.4546,0;-1.8258,3.9573,0;-2.9494,5.299,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.7022,5.299,0;-3.5591,-1.818,0;-5.3005,1.1912,0;-6.5928,-1.576,0;-5.2905,-2.3192,0;-6.5982,-.0715,0;.1545,.4755,0;-3.9957,-.0641,0;1.092,-.8146,0;-.7882,3.93,0;-.4658,3.3735,0;-3.1858,3.3735,0;-2.8634,3.93,0;-.4661,2.5424,0;-.7854,1.9854,0;-2.8662,1.9854,0;-3.1855,2.5424,0;-3.3327,4.9779,0;-2.566,5.62,0;-3.2704,5.6823,0;.1545,-2.1049,0;-1.0856,5.62,0;-.3189,4.9779,0;-3.5584,-2.318,0;-.3812,5.6823,0;
Duplicates	CHEMBL5189815_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189815_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189815_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189815_p7.sdf