CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186349_p7 (2528201)

Formula C₂₃H₂₄ClN₈

MW 447.95

InChIKey JJQXRCCZOLTHBP-OEMRTKQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.9967

PSA 95.85

MR 131.678

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 274.97351

PM7_Total_Energy_ev -4897.56869

PM7_Electronic_Energy_ev -44957.74497

PM7_Dipole_Debye 18.79016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 431.11

PM7_COSMO_Volue_cubic_ang 518.88

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -7.126

PM7_Electronigativity_ev 7.126

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 7.350879559930515

OPENEYE_Name 5-chloro-~{N}2-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]-~{N}4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc5c(c4)C[NH+](CC5)C)Cl

Canonical_SMILES Cc1[nH]nc(n1)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)C[N@@H+](CC2)C

InChI 1/C23H23ClN8/c1-14-26-21(31-30-14)18-5-3-4-6-20(18)28-22-19(24)12-25-23(29-22)27-17-8-7-15-9-10-32(2)13-16(15)11-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,30,31)(H2,25,27,28,29)/p+1/fC23H24ClN8/h27-28,30,32H/q+1

InChI_3D 1S/C23H23ClN8/c1-14-26-21(31-30-14)18-5-3-4-6-20(18)28-22-19(24)12-25-23(29-22)27-17-8-7-15-9-10-32(2)13-16(15)11-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,30,31)(H2,25,27,28,29)/p+1

AuxInfo 1/1/N:22,23,1,2,3,5,4,6,19,21,7,8,20,17,10,11,12,9,14,13,16,15,18,32,24,26,31,30,25,28,27,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;s6d7;d5s9;d8;s14;s9;;;s10;s11;s19;s17;;s8d18;d15s18;s16d17;d16;s17s27;s20s21s23;s13s15;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s28;s30;s31;s29;/rC:-4.3334,4.5141,0;-3.4659,4.0167,0;-5.2009,4.0166,0;.8707,-.4993,0;-3.4658,3.0115,0;;.8707,1.5185,0;-2.5993,-.4987,0;-5.2008,3.0114,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.3333,2.5037,0;-3.4698,.0038,0;-3.4671,1.0038,0;-6.0683,2.5139,0;-7.1536,1.3143,0;-1.732,1.0038,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.5615,.4013,0;4.0927,2.6424,0;-1.7262,-.0012,0;-2.6025,1.5063,0;-6.1746,1.518,0;-6.9816,2.925,0;-7.6553,2.1798,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;-4.3365,-.495,0;-4.3334,5.0141,0;-3.0332,4.2674,0;-5.6335,4.2672,0;.8712,-.9993,0;-3.032,2.7628,0;-.4326,-.2506,0;.8707,2.0185,0;-2.6007,-.9987,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.1049,.1974,0;-8.018,.6053,0;-7.7654,-.0552,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-8.1526,2.2322,0;-4.7662,1.2537,0;-.869,2.0063,0;3.9768,.9121,0;

Duplicates CHEMBL5186349_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186349_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186349_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186349_p7.sdf

Formula	C₂₃H₂₄ClN₈
MW	447.95
InChIKey	JJQXRCCZOLTHBP-OEMRTKQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.9967
PSA	95.85
MR	131.678
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	274.97351
PM7_Total_Energy_ev	-4897.56869
PM7_Electronic_Energy_ev	-44957.74497
PM7_Dipole_Debye	18.79016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	431.11
PM7_COSMO_Volue_cubic_ang	518.88
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-7.126
PM7_Electronigativity_ev	7.126
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	7.350879559930515
OPENEYE_Name	5-chloro-~{N}2-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]-~{N}4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc5c(c4)C[NH+](CC5)C)Cl
Canonical_SMILES	Cc1[nH]nc(n1)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)C[N@@H+](CC2)C
InChI	1/C23H23ClN8/c1-14-26-21(31-30-14)18-5-3-4-6-20(18)28-22-19(24)12-25-23(29-22)27-17-8-7-15-9-10-32(2)13-16(15)11-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,30,31)(H2,25,27,28,29)/p+1/fC23H24ClN8/h27-28,30,32H/q+1
InChI_3D	1S/C23H23ClN8/c1-14-26-21(31-30-14)18-5-3-4-6-20(18)28-22-19(24)12-25-23(29-22)27-17-8-7-15-9-10-32(2)13-16(15)11-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,30,31)(H2,25,27,28,29)/p+1
AuxInfo	1/1/N:22,23,1,2,3,5,4,6,19,21,7,8,20,17,10,11,12,9,14,13,16,15,18,32,24,26,31,30,25,28,27,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;s6d7;d5s9;d8;s14;s9;;;s10;s11;s19;s17;;s8d18;d15s18;s16d17;d16;s17s27;s20s21s23;s13s15;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s28;s30;s31;s29;/rC:-4.3334,4.5141,0;-3.4659,4.0167,0;-5.2009,4.0166,0;.8707,-.4993,0;-3.4658,3.0115,0;;.8707,1.5185,0;-2.5993,-.4987,0;-5.2008,3.0114,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.3333,2.5037,0;-3.4698,.0038,0;-3.4671,1.0038,0;-6.0683,2.5139,0;-7.1536,1.3143,0;-1.732,1.0038,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.5615,.4013,0;4.0927,2.6424,0;-1.7262,-.0012,0;-2.6025,1.5063,0;-6.1746,1.518,0;-6.9816,2.925,0;-7.6553,2.1798,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;-4.3365,-.495,0;-4.3334,5.0141,0;-3.0332,4.2674,0;-5.6335,4.2672,0;.8712,-.9993,0;-3.032,2.7628,0;-.4326,-.2506,0;.8707,2.0185,0;-2.6007,-.9987,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.1049,.1974,0;-8.018,.6053,0;-7.7654,-.0552,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-8.1526,2.2322,0;-4.7662,1.2537,0;-.869,2.0063,0;3.9768,.9121,0;
Duplicates	CHEMBL5186349_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186349_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186349_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186349_p7.sdf