CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198852_p7 (2541799)

Formula C₁₈H₂₀Cl₂N₅O

MW 393.3

InChIKey QPCXNSBBWIPADM-OTWWMODONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 2.8908

PSA 92.42

MR 110.429

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.96691

PM7_Total_Energy_ev -4234.24811

PM7_Electronic_Energy_ev -34335.05794

PM7_Dipole_Debye 35.41761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.768

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 370.2

PM7_COSMO_Volue_cubic_ang 436.03

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.768

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 7.531462858570001

OPENEYE_Name [1-[5-(2,3-dichlorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2c(=O)[nH]c(n3)N4CCC(CC4)(C)[NH3+]

Canonical_SMILES Clc1cccc(c1Cl)c1c[nH]c2c1c(=O)[nH]c(n2)N1CCC(CC1)(C)[NH3+]

InChI 1/C18H19Cl2N5O/c1-18(21)5-7-25(8-6-18)17-23-15-13(16(26)24-17)11(9-22-15)10-3-2-4-12(19)14(10)20/h2-4,9H,5-8,21H2,1H3,(H2,22,23,24,26)/p+1/fC18H20Cl2N5O/h21-22,24H/q+1

InChI_3D 1S/C18H19Cl2N5O/c1-18(21)5-7-25(8-6-18)17-23-15-13(16(26)24-17)11(9-22-15)10-3-2-4-12(19)14(10)20/h2-4,9H,5-8,21H2,1H3,(H2,22,23,24,26)/p+1

AuxInfo 1/1/N:18,1,2,3,13,14,15,16,4,5,6,8,7,9,10,11,12,17,25,26,23,20,19,21,22,24/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;s6;d3;d5s8;d7;s7;;;;s13;s14;s13s14;s17;s10d12;s4s10;s11s12;s12s15s16;s17;d11;s8;s9;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s21;s23;s23;s23;/rC:-.0567,2.6472,0;-.3657,1.6961,0;.9202,2.8608,0;.592,-.8146,0;.309,.951,0;;-.9578,-.311,0;1.595,2.1157,0;1.2928,1.1571,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.3031,-1.8256,0;-4.4335,-3.327,0;-4.4333,-1.3218,0;-3.5636,-2.8231,0;-5.2988,-2.8257,0;-5.8966,-4.4704,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-3.5591,-1.818,0;-7.0229,-2.5259,0;-1.8258,1.1969,0;2.5719,2.3294,0;1.9641,.4159,0;-.3924,3.0178,0;-.8547,1.5914,0;1.0727,3.337,0;1.092,-.8146,0;-5.7952,-1.9141,0;-5.4752,-1.3562,0;-4.1119,-3.7099,0;-4.7551,-3.7098,0;-4.7559,-.9399,0;-4.1139,-.9371,0;-3.071,-2.7376,0;-3.3929,-3.2931,0;-5.4267,-4.6412,0;-6.3665,-4.2996,0;-6.0674,-4.9403,0;.1545,-2.1049,0;-3.1275,-.0623,0;-7.1086,-3.0185,0;-6.9372,-2.0332,0;-7.5155,-2.4402,0;

Duplicates CHEMBL5198852_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198852_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198852_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198852_p7.sdf

Formula	C₁₈H₂₀Cl₂N₅O
MW	393.3
InChIKey	QPCXNSBBWIPADM-OTWWMODONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	2.8908
PSA	92.42
MR	110.429
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.96691
PM7_Total_Energy_ev	-4234.24811
PM7_Electronic_Energy_ev	-34335.05794
PM7_Dipole_Debye	35.41761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.768
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	370.2
PM7_COSMO_Volue_cubic_ang	436.03
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.768
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	7.531462858570001
OPENEYE_Name	[1-[5-(2,3-dichlorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2c(=O)[nH]c(n3)N4CCC(CC4)(C)[NH3+]
Canonical_SMILES	Clc1cccc(c1Cl)c1c[nH]c2c1c(=O)[nH]c(n2)N1CCC(CC1)(C)[NH3+]
InChI	1/C18H19Cl2N5O/c1-18(21)5-7-25(8-6-18)17-23-15-13(16(26)24-17)11(9-22-15)10-3-2-4-12(19)14(10)20/h2-4,9H,5-8,21H2,1H3,(H2,22,23,24,26)/p+1/fC18H20Cl2N5O/h21-22,24H/q+1
InChI_3D	1S/C18H19Cl2N5O/c1-18(21)5-7-25(8-6-18)17-23-15-13(16(26)24-17)11(9-22-15)10-3-2-4-12(19)14(10)20/h2-4,9H,5-8,21H2,1H3,(H2,22,23,24,26)/p+1
AuxInfo	1/1/N:18,1,2,3,13,14,15,16,4,5,6,8,7,9,10,11,12,17,25,26,23,20,19,21,22,24/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;s6;d3;d5s8;d7;s7;;;;s13;s14;s13s14;s17;s10d12;s4s10;s11s12;s12s15s16;s17;d11;s8;s9;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s21;s23;s23;s23;/rC:-.0567,2.6472,0;-.3657,1.6961,0;.9202,2.8608,0;.592,-.8146,0;.309,.951,0;;-.9578,-.311,0;1.595,2.1157,0;1.2928,1.1571,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.3031,-1.8256,0;-4.4335,-3.327,0;-4.4333,-1.3218,0;-3.5636,-2.8231,0;-5.2988,-2.8257,0;-5.8966,-4.4704,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-3.5591,-1.818,0;-7.0229,-2.5259,0;-1.8258,1.1969,0;2.5719,2.3294,0;1.9641,.4159,0;-.3924,3.0178,0;-.8547,1.5914,0;1.0727,3.337,0;1.092,-.8146,0;-5.7952,-1.9141,0;-5.4752,-1.3562,0;-4.1119,-3.7099,0;-4.7551,-3.7098,0;-4.7559,-.9399,0;-4.1139,-.9371,0;-3.071,-2.7376,0;-3.3929,-3.2931,0;-5.4267,-4.6412,0;-6.3665,-4.2996,0;-6.0674,-4.9403,0;.1545,-2.1049,0;-3.1275,-.0623,0;-7.1086,-3.0185,0;-6.9372,-2.0332,0;-7.5155,-2.4402,0;
Duplicates	CHEMBL5198852_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198852_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198852_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198852_p7.sdf