CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09242_p0 (8900)

Formula C₉H₁₂ClN₅O

MW 241.68

InChIKey WPNJAUFVNXKLIM-KNVRETAMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.6555

PSA 71.43

MR 69.0334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.14673

PM7_Total_Energy_ev -2759.11394

PM7_Electronic_Energy_ev -17265.7641

PM7_Dipole_Debye 3.86129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 252.48

PM7_COSMO_Volue_cubic_ang 266

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.874245980404472

OPENEYE_Name 4-chloro-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine

SMILES c1(c(nc(nc1Cl)C)OC)NC2=NCCN2

Canonical_SMILES COc1nc(C)nc(c1NC1=NCCN1)Cl

InChI 1/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/f/h11,15H

InChI_3D 1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)

AuxInfo 1/1/N:8,9,6,7,4,1,3,2,5,16,12,13,11,10,14,15/E:(3,4)(11,12)/F:8,9,7,6,4,1,3,2,5,16,13,12,11,10,14,15/rA:28nCCCCCCCCCNNNNNOClHHHHHHHHHHHH/rB:d1;s1;;;;s6;s4;;s2d4;d3s4;d5s6;s5s7;s1s5;s2s9;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.513,-1.8771,0;-1.0092,-3.4187,0;-2.0093,-3.4188,0;2.6023,1.5026,0;-1.732,1.0001,0;.8674,1.5126,0;1.7348,0,0;-.7024,-2.4655,0;-2.3242,-2.4694,0;-1.5143,-.8771,0;-.8675,1.5026,0;.8674,-1.4976,0;-.52,-3.5218,0;-1.061,-3.916,0;-1.956,-3.9159,0;-2.4979,-3.5247,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;-2.8004,-2.3169,0;-1.9477,-.6277,0;

Duplicates DB09242_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p0.sdf

Formula	C₉H₁₂ClN₅O
MW	241.68
InChIKey	WPNJAUFVNXKLIM-KNVRETAMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.6555
PSA	71.43
MR	69.0334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.14673
PM7_Total_Energy_ev	-2759.11394
PM7_Electronic_Energy_ev	-17265.7641
PM7_Dipole_Debye	3.86129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	252.48
PM7_COSMO_Volue_cubic_ang	266
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.874245980404472
OPENEYE_Name	4-chloro-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine
SMILES	c1(c(nc(nc1Cl)C)OC)NC2=NCCN2
Canonical_SMILES	COc1nc(C)nc(c1NC1=NCCN1)Cl
InChI	1/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/f/h11,15H
InChI_3D	1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)
AuxInfo	1/1/N:8,9,6,7,4,1,3,2,5,16,12,13,11,10,14,15/E:(3,4)(11,12)/F:8,9,7,6,4,1,3,2,5,16,13,12,11,10,14,15/rA:28nCCCCCCCCCNNNNNOClHHHHHHHHHHHH/rB:d1;s1;;;;s6;s4;;s2d4;d3s4;d5s6;s5s7;s1s5;s2s9;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.513,-1.8771,0;-1.0092,-3.4187,0;-2.0093,-3.4188,0;2.6023,1.5026,0;-1.732,1.0001,0;.8674,1.5126,0;1.7348,0,0;-.7024,-2.4655,0;-2.3242,-2.4694,0;-1.5143,-.8771,0;-.8675,1.5026,0;.8674,-1.4976,0;-.52,-3.5218,0;-1.061,-3.916,0;-1.956,-3.9159,0;-2.4979,-3.5247,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;-2.8004,-2.3169,0;-1.9477,-.6277,0;
Duplicates	DB09242_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p0.sdf