CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02004_p0 (2252)

Formula C₁₉H₁₈Cl₂N₄O₂

MW 405.28

InChIKey RCJFINNFYUNFGH-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.457

PSA 96.28

MR 107.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.97473

PM7_Total_Energy_ev -4444.85615

PM7_Electronic_Energy_ev -34867.50944

PM7_Dipole_Debye 4.24387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 394.86

PM7_COSMO_Volue_cubic_ang 451.62

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.0743305282237183

OPENEYE_Name 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

SMILES c1cc(cc(c1c2c(c(nc(n2)c3cc(cc(c3)OC)OC)N)CN)Cl)Cl

Canonical_SMILES NCc1c(N)nc(nc1c1ccc(cc1Cl)Cl)c1cc(OC)cc(c1)OC

InChI 1/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)/f/h23H2

InChI_3D 1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

AuxInfo 1/1/N:17,18,2,1,3,4,6,5,19,8,12,10,11,7,9,13,14,15,16,26,27,23,22,20,21,24,25/E:(1,2)(5,6)(12,13)(26,27)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;;s3d5;d4s5;s2d6;s6d7;s7d9;s9;s8;;;s9;s14d16;d15s16;s15;s19;s10s17;s11s18;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;s23;s23;/rC:-2.3856,1.368,0;-3.2532,1.8655,0;3.4676,1.0013,0;2.6066,2.5078,0;4.3416,2.5003,0;-2.3943,3.3732,0;-1.5181,1.8757,0;2.6023,1.5026,0;;4.3373,1.4951,0;3.4763,3.0117,0;-3.2619,2.8655,0;-1.518,2.8809,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0693,1.485,0;4.3489,4.5079,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;5.2004,.9901,0;3.4807,4.0117,0;-4.1316,3.3592,0;-.6549,3.3859,0;-2.3835,.868,0;-3.6847,1.613,0;3.4654,.5013,0;2.174,2.7584,0;4.7764,2.7471,0;-2.3987,3.8732,0;6.3168,1.0506,0;6.5037,1.7325,0;5.8218,1.9195,0;4.597,4.0738,0;4.1007,4.942,0;4.7829,4.7561,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-2.164,-.753,0;

Duplicates DB02004_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p0.sdf

Formula	C₁₉H₁₈Cl₂N₄O₂
MW	405.28
InChIKey	RCJFINNFYUNFGH-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.457
PSA	96.28
MR	107.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.97473
PM7_Total_Energy_ev	-4444.85615
PM7_Electronic_Energy_ev	-34867.50944
PM7_Dipole_Debye	4.24387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	394.86
PM7_COSMO_Volue_cubic_ang	451.62
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.0743305282237183
OPENEYE_Name	5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
SMILES	c1cc(cc(c1c2c(c(nc(n2)c3cc(cc(c3)OC)OC)N)CN)Cl)Cl
Canonical_SMILES	NCc1c(N)nc(nc1c1ccc(cc1Cl)Cl)c1cc(OC)cc(c1)OC
InChI	1/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)/f/h23H2
InChI_3D	1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
AuxInfo	1/1/N:17,18,2,1,3,4,6,5,19,8,12,10,11,7,9,13,14,15,16,26,27,23,22,20,21,24,25/E:(1,2)(5,6)(12,13)(26,27)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;;s3d5;d4s5;s2d6;s6d7;s7d9;s9;s8;;;s9;s14d16;d15s16;s15;s19;s10s17;s11s18;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;s23;s23;/rC:-2.3856,1.368,0;-3.2532,1.8655,0;3.4676,1.0013,0;2.6066,2.5078,0;4.3416,2.5003,0;-2.3943,3.3732,0;-1.5181,1.8757,0;2.6023,1.5026,0;;4.3373,1.4951,0;3.4763,3.0117,0;-3.2619,2.8655,0;-1.518,2.8809,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0693,1.485,0;4.3489,4.5079,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;5.2004,.9901,0;3.4807,4.0117,0;-4.1316,3.3592,0;-.6549,3.3859,0;-2.3835,.868,0;-3.6847,1.613,0;3.4654,.5013,0;2.174,2.7584,0;4.7764,2.7471,0;-2.3987,3.8732,0;6.3168,1.0506,0;6.5037,1.7325,0;5.8218,1.9195,0;4.597,4.0738,0;4.1007,4.942,0;4.7829,4.7561,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-2.164,-.753,0;
Duplicates	DB02004_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p0.sdf