CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07168 (6557)

Formula C₁₉H₂₀N₈

MW 360.42

InChIKey MFMSRHREFZCFSN-VEGBIEQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

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 1.58

logP 3.89108

PSA 114.34

MR 104.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.52398

PM7_Total_Energy_ev -4090.10913

PM7_Electronic_Energy_ev -32447.33034

PM7_Dipole_Debye 5.15683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 402.6

PM7_COSMO_Volue_cubic_ang 440.92

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.37729742014742

OPENEYE_Name 2-[4-[[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile

SMILES C(#N)Cc1ccc(cc1)Nc2nc(cc(n2)NC)Nc3cc([nH]n3)C4CC4

Canonical_SMILES N#CCc1ccc(cc1)Nc1nc(NC)cc(n1)Nc1n[nH]c(c1)C1CC1

InChI 1/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)/f/h21-23,26H

InChI_3D 1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)

AuxInfo 1/1/N:18,2,3,15,16,4,5,19,1,6,7,8,17,9,10,13,12,11,14,20,27,25,26,22,21,24,23/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s2d3;s4d5;d6;s6;d7;s7;;;s15;s10s15s16;;s1s8;t1;s12d14;d13s14;d11;s10s23;s9s14;s11s12;s13s18;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:6.9341,-1.0151,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.0613,3.0902,0;;5.205,-.0101,0;3.4668,1.0001,0;-.3731,4.0419,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.115,4.4143,0;1.0443,5.4118,0;.2136,4.8517,0;1.7334,-1.9976,0;6.0696,-.5126,0;7.7987,-1.5176,0;.8674,1.5126,0;1.7348,0,0;-1.6832,3.0858,0;-1.3747,4.0419,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;.4144,2.9363,0;-.4327,-.2506,0;1.6123,4.3627,0;.9779,3.9334,0;.8409,5.8685,0;1.5294,5.533,0;-.1339,5.2112,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;5.8183,-.9449,0;6.3208,-.0803,0;-1.669,4.4461,0;2.6037,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;

Duplicates DB07168

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07168.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07168.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07168.sdf

Formula	C₁₉H₂₀N₈
MW	360.42
InChIKey	MFMSRHREFZCFSN-VEGBIEQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
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	1.58
logP	3.89108
PSA	114.34
MR	104.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.52398
PM7_Total_Energy_ev	-4090.10913
PM7_Electronic_Energy_ev	-32447.33034
PM7_Dipole_Debye	5.15683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	402.6
PM7_COSMO_Volue_cubic_ang	440.92
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.37729742014742
OPENEYE_Name	2-[4-[[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILES	C(#N)Cc1ccc(cc1)Nc2nc(cc(n2)NC)Nc3cc([nH]n3)C4CC4
Canonical_SMILES	N#CCc1ccc(cc1)Nc1nc(NC)cc(n1)Nc1n[nH]c(c1)C1CC1
InChI	1/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)/f/h21-23,26H
InChI_3D	1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
AuxInfo	1/1/N:18,2,3,15,16,4,5,19,1,6,7,8,17,9,10,13,12,11,14,20,27,25,26,22,21,24,23/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s2d3;s4d5;d6;s6;d7;s7;;;s15;s10s15s16;;s1s8;t1;s12d14;d13s14;d11;s10s23;s9s14;s11s12;s13s18;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:6.9341,-1.0151,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.0613,3.0902,0;;5.205,-.0101,0;3.4668,1.0001,0;-.3731,4.0419,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.115,4.4143,0;1.0443,5.4118,0;.2136,4.8517,0;1.7334,-1.9976,0;6.0696,-.5126,0;7.7987,-1.5176,0;.8674,1.5126,0;1.7348,0,0;-1.6832,3.0858,0;-1.3747,4.0419,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;.4144,2.9363,0;-.4327,-.2506,0;1.6123,4.3627,0;.9779,3.9334,0;.8409,5.8685,0;1.5294,5.533,0;-.1339,5.2112,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;5.8183,-.9449,0;6.3208,-.0803,0;-1.669,4.4461,0;2.6037,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;
Duplicates	DB07168
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07168.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07168.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07168.sdf