CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197266 (2540127)

Formula C₂₁H₂₁Cl₂N₇O

MW 458.35

InChIKey XEZKYOPQXMSHAV-PMWDVLQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 5.1146

PSA 113.77

MR 124.834

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.6881

PM7_Total_Energy_ev -4994.30369

PM7_Electronic_Energy_ev -46606.29516

PM7_Dipole_Debye 3.92175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 374.86

PM7_COSMO_Volue_cubic_ang 519.02

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.451137009646302

OPENEYE_Name ~{N}2-[2-(2,3-dichlorophenoxy)ethyl]-~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCOc4cccc(c4Cl)Cl)N

Canonical_SMILES Nc1nc(NCCOc2cccc(c2Cl)Cl)nc(n1)NCCc1c[nH]c2c1cccc2

InChI 1/C21H21Cl2N7O/c22-15-5-3-7-17(18(15)23)31-11-10-26-21-29-19(24)28-20(30-21)25-9-8-13-12-27-16-6-2-1-4-14(13)16/h1-7,12,27H,8-11H2,(H4,24,25,26,28,29,30)/f/h25-26H,24H2

InChI_3D 1S/C21H21Cl2N7O/c22-15-5-3-7-17(18(15)23)31-11-10-26-21-29-19(24)28-20(30-21)25-9-8-13-12-27-16-6-2-1-4-14(13)16/h1-7,12,27H,8-11H2,(H4,24,25,26,28,29,30)

AuxInfo 1/1/N:1,2,3,4,7,5,6,18,19,20,21,8,10,9,13,11,12,14,15,16,17,30,31,26,27,28,25,22,23,24,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d7;d12s13;;;;s10;s18;;s20;d15s16;s15d17;d16s17;s8s11;s15;s16s19;s17s20;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s26;s27;s28;/rC:;0,1.0058,0;10.87,-.2634,0;.868,-.4978,0;.868,1.5138,0;10.2031,-1.0085,0;11.85,-.4627,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;10.5193,-1.9627,0;12.1662,-1.4169,0;11.5025,-2.1717,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;3.0028,-1.2636,0;3.3117,-2.2146,0;7.8948,-2.2976,0;8.8736,-2.5027,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;9.8523,-2.7078,0;13.1461,-1.6162,0;11.817,-3.121,0;-.4327,-.2506,0;-.4337,1.2545,0;10.7127,.2112,0;.8677,-.9978,0;.868,2.0138,0;9.7135,-.9067,0;12.1818,-.0887,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;8.771,-2.9921,0;8.9761,-2.0133,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;

Duplicates CHEMBL5197266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197266.sdf

Formula	C₂₁H₂₁Cl₂N₇O
MW	458.35
InChIKey	XEZKYOPQXMSHAV-PMWDVLQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	5.1146
PSA	113.77
MR	124.834
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.6881
PM7_Total_Energy_ev	-4994.30369
PM7_Electronic_Energy_ev	-46606.29516
PM7_Dipole_Debye	3.92175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	374.86
PM7_COSMO_Volue_cubic_ang	519.02
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.451137009646302
OPENEYE_Name	~{N}2-[2-(2,3-dichlorophenoxy)ethyl]-~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCOc4cccc(c4Cl)Cl)N
Canonical_SMILES	Nc1nc(NCCOc2cccc(c2Cl)Cl)nc(n1)NCCc1c[nH]c2c1cccc2
InChI	1/C21H21Cl2N7O/c22-15-5-3-7-17(18(15)23)31-11-10-26-21-29-19(24)28-20(30-21)25-9-8-13-12-27-16-6-2-1-4-14(13)16/h1-7,12,27H,8-11H2,(H4,24,25,26,28,29,30)/f/h25-26H,24H2
InChI_3D	1S/C21H21Cl2N7O/c22-15-5-3-7-17(18(15)23)31-11-10-26-21-29-19(24)28-20(30-21)25-9-8-13-12-27-16-6-2-1-4-14(13)16/h1-7,12,27H,8-11H2,(H4,24,25,26,28,29,30)
AuxInfo	1/1/N:1,2,3,4,7,5,6,18,19,20,21,8,10,9,13,11,12,14,15,16,17,30,31,26,27,28,25,22,23,24,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d7;d12s13;;;;s10;s18;;s20;d15s16;s15d17;d16s17;s8s11;s15;s16s19;s17s20;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s26;s27;s28;/rC:;0,1.0058,0;10.87,-.2634,0;.868,-.4978,0;.868,1.5138,0;10.2031,-1.0085,0;11.85,-.4627,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;10.5193,-1.9627,0;12.1662,-1.4169,0;11.5025,-2.1717,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;3.0028,-1.2636,0;3.3117,-2.2146,0;7.8948,-2.2976,0;8.8736,-2.5027,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;9.8523,-2.7078,0;13.1461,-1.6162,0;11.817,-3.121,0;-.4327,-.2506,0;-.4337,1.2545,0;10.7127,.2112,0;.8677,-.9978,0;.868,2.0138,0;9.7135,-.9067,0;12.1818,-.0887,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;8.771,-2.9921,0;8.9761,-2.0133,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;
Duplicates	CHEMBL5197266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197266.sdf