CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02004_p7 (2253)

Formula C₁₉H₁₉Cl₂N₄O₂

MW 406.29

InChIKey RCJFINNFYUNFGH-JORPDKIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.0399

PSA 97.9

MR 109.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.55818

PM7_Total_Energy_ev -4451.93385

PM7_Electronic_Energy_ev -35247.35751

PM7_Dipole_Debye 14.55747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.851

PM7_LUMO_Energy_ev -4.336

PM7_COSMO_Area_square_ang 395.97

PM7_COSMO_Volue_cubic_ang 449.05

PM7_Electron_Affinity_ev 4.336

PM7_Ionization_Energy_ev 10.851

PM7_Energy_Gap_ev 6.515

PM7_Global_Hardness_ev 3.2575

PM7_Global_Softness_ev 0.3069838833461243

PM7_Chemical_Potential_ev -7.5935

PM7_Electronigativity_ev 7.5935

PM7_Back_Donation_Energy_ev -0.814375

PM7_Electrophilicity_ev 8.850536032233308

OPENEYE_Name [4-amino-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methylammonium

SMILES c1cc(cc(c1c2c(c(nc(n2)c3cc(cc(c3)OC)OC)N)C[NH3+])Cl)Cl

Canonical_SMILES COc1cc(OC)cc(c1)c1nc(N)c(c(n1)c1ccc(cc1Cl)Cl)C[NH3+]

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)/p+1/fC19H19Cl2N4O2/h22H,23H2/q+1

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)/p+1

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:46nCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHH/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;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,-2.2476,0;-.3641,-1.3665,0;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;-1.1159,-.0685,0;-1.298,-.7518,0;1.3004,-2.4976,0;.4344,-2.4976,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;

Duplicates DB02004_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p7.sdf

Formula	C₁₉H₁₉Cl₂N₄O₂
MW	406.29
InChIKey	RCJFINNFYUNFGH-JORPDKIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.0399
PSA	97.9
MR	109.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.55818
PM7_Total_Energy_ev	-4451.93385
PM7_Electronic_Energy_ev	-35247.35751
PM7_Dipole_Debye	14.55747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.851
PM7_LUMO_Energy_ev	-4.336
PM7_COSMO_Area_square_ang	395.97
PM7_COSMO_Volue_cubic_ang	449.05
PM7_Electron_Affinity_ev	4.336
PM7_Ionization_Energy_ev	10.851
PM7_Energy_Gap_ev	6.515
PM7_Global_Hardness_ev	3.2575
PM7_Global_Softness_ev	0.3069838833461243
PM7_Chemical_Potential_ev	-7.5935
PM7_Electronigativity_ev	7.5935
PM7_Back_Donation_Energy_ev	-0.814375
PM7_Electrophilicity_ev	8.850536032233308
OPENEYE_Name	[4-amino-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methylammonium
SMILES	c1cc(cc(c1c2c(c(nc(n2)c3cc(cc(c3)OC)OC)N)C[NH3+])Cl)Cl
Canonical_SMILES	COc1cc(OC)cc(c1)c1nc(N)c(c(n1)c1ccc(cc1Cl)Cl)C[NH3+]
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)/p+1/fC19H19Cl2N4O2/h22H,23H2/q+1
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)/p+1
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:46nCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHH/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;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,-2.2476,0;-.3641,-1.3665,0;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;-1.1159,-.0685,0;-1.298,-.7518,0;1.3004,-2.4976,0;.4344,-2.4976,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;
Duplicates	DB02004_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02004_p7.sdf