CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199080 (2542025)

Formula C₂₀H₁₈ClN₉

MW 419.88

InChIKey VTCNQSUIAAFERP-SKBMUBGTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.69858

PSA 144.35

MR 116.395

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.4831

PM7_Total_Energy_ev -4640.29193

PM7_Electronic_Energy_ev -39891.1122

PM7_Dipole_Debye 2.35621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 416.23

PM7_COSMO_Volue_cubic_ang 483.12

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 3.25533839708328

OPENEYE_Name 2,4-diamino-6-[[(1~{S})-1-[6-chloro-1-(3-pyridyl)indazol-3-yl]propyl]amino]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1NC(c2c3ccc(cc3n(n2)c4cccnc4)Cl)CC)N)N

Canonical_SMILES CC[C@@H](c1nn(c2c1ccc(c2)Cl)c1cccnc1)Nc1nc(N)nc(c1C#N)N

InChI 1/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28)/f/h26H,23-24H2

InChI_3D 1S/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28)/t15-/m0/s1

AuxInfo 1/1/N:18,19,2,4,5,3,7,6,1,8,13,12,10,9,20,11,14,15,16,17,30,21,27,28,22,29,24,25,23,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;s1;s3;s6d10;s4d8;s5d6;s10;d9;s9;;;s18;s14s19;t1;d7s8;d14;s15d17;d16s17;s11s12s23;s15;s17;s16s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s27;s27;s28;s28;s29;/rC:3.9326,-4.1147,0;2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;3.9858,2.4782,0;2.9542,-3.9081,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;2.2816,-4.655,0;2.6426,-2.9579,0;.9924,-3.4941,0;4.9049,-.6457,0;3.9538,-.9547,0;3.0028,-1.2637,0;4.911,-4.3213,0;4.3007,3.4328,0;3.2858,.5022,0;1.2974,-4.4517,0;1.665,-2.7472,0;2.6938,1.3168,0;2.5933,-5.6051,0;.0149,-3.2833,0;3.3117,-2.2147,0;-.8675,1.5033,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;4.3198,2.1061,0;5.0594,-1.1213,0;4.7504,-.1702,0;5.3804,-.4912,0;4.1083,-1.4302,0;3.7994,-.4792,0;2.5272,-1.4182,0;3.0827,-5.7077,0;2.2598,-5.9777,0;-.3207,-3.6539,0;-.1382,-2.8073,0;3.8008,-2.3187,0;

Duplicates CHEMBL5199080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199080.sdf

Formula	C₂₀H₁₈ClN₉
MW	419.88
InChIKey	VTCNQSUIAAFERP-SKBMUBGTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.69858
PSA	144.35
MR	116.395
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.4831
PM7_Total_Energy_ev	-4640.29193
PM7_Electronic_Energy_ev	-39891.1122
PM7_Dipole_Debye	2.35621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	416.23
PM7_COSMO_Volue_cubic_ang	483.12
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	3.25533839708328
OPENEYE_Name	2,4-diamino-6-[[(1~{S})-1-[6-chloro-1-(3-pyridyl)indazol-3-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1NC(c2c3ccc(cc3n(n2)c4cccnc4)Cl)CC)N)N
Canonical_SMILES	CC[C@@H](c1nn(c2c1ccc(c2)Cl)c1cccnc1)Nc1nc(N)nc(c1C#N)N
InChI	1/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28)/f/h26H,23-24H2
InChI_3D	1S/C20H18ClN9/c1-2-15(26-19-14(9-22)18(23)27-20(24)28-19)17-13-6-5-11(21)8-16(13)30(29-17)12-4-3-7-25-10-12/h3-8,10,15H,2H2,1H3,(H5,23,24,26,27,28)/t15-/m0/s1
AuxInfo	1/1/N:18,19,2,4,5,3,7,6,1,8,13,12,10,9,20,11,14,15,16,17,30,21,27,28,22,29,24,25,23,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;s1;s3;s6d10;s4d8;s5d6;s10;d9;s9;;;s18;s14s19;t1;d7s8;d14;s15d17;d16s17;s11s12s23;s15;s17;s16s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s27;s27;s28;s28;s29;/rC:3.9326,-4.1147,0;2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;3.9858,2.4782,0;2.9542,-3.9081,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;2.2816,-4.655,0;2.6426,-2.9579,0;.9924,-3.4941,0;4.9049,-.6457,0;3.9538,-.9547,0;3.0028,-1.2637,0;4.911,-4.3213,0;4.3007,3.4328,0;3.2858,.5022,0;1.2974,-4.4517,0;1.665,-2.7472,0;2.6938,1.3168,0;2.5933,-5.6051,0;.0149,-3.2833,0;3.3117,-2.2147,0;-.8675,1.5033,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;4.3198,2.1061,0;5.0594,-1.1213,0;4.7504,-.1702,0;5.3804,-.4912,0;4.1083,-1.4302,0;3.7994,-.4792,0;2.5272,-1.4182,0;3.0827,-5.7077,0;2.2598,-5.9777,0;-.3207,-3.6539,0;-.1382,-2.8073,0;3.8008,-2.3187,0;
Duplicates	CHEMBL5199080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199080.sdf