CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09242_p7 (8901)

Formula C₉H₁₃ClN₅O

MW 242.69

InChIKey WPNJAUFVNXKLIM-WFBWVACNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.8697

PSA 82.92

MR 69.9961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.63204

PM7_Total_Energy_ev -2766.81124

PM7_Electronic_Energy_ev -17536.89473

PM7_Dipole_Debye 9.25595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.17

PM7_LUMO_Energy_ev -4.52

PM7_COSMO_Area_square_ang 255

PM7_COSMO_Volue_cubic_ang 265.46

PM7_Electron_Affinity_ev 4.52

PM7_Ionization_Energy_ev 13.17

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -8.845

PM7_Electronigativity_ev 8.845

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 9.044395953757226

OPENEYE_Name 4-chloro-~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine

SMILES c1(c(nc(nc1Cl)C)OC)NC2=[NH+]CCN2

Canonical_SMILES COc1nc(C)nc(c1NC1=[NH]CCN1)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)/p+1/fC9H13ClN5O/h11-12,15H/q+1

InChI_3D 1S/C9H13ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h11-12,15H,3-4H2,1-2H3

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:m/E:m/rA:29nCCCCCCCCCNNN+NNOClHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s4;;s2d4;d3s4;d5s6;s5s7;s1s5;s2s9;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s12;/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;-.2271,-2.3102,0;

Duplicates DB09242_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p7.sdf

Formula	C₉H₁₃ClN₅O
MW	242.69
InChIKey	WPNJAUFVNXKLIM-WFBWVACNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.8697
PSA	82.92
MR	69.9961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.63204
PM7_Total_Energy_ev	-2766.81124
PM7_Electronic_Energy_ev	-17536.89473
PM7_Dipole_Debye	9.25595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.17
PM7_LUMO_Energy_ev	-4.52
PM7_COSMO_Area_square_ang	255
PM7_COSMO_Volue_cubic_ang	265.46
PM7_Electron_Affinity_ev	4.52
PM7_Ionization_Energy_ev	13.17
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-8.845
PM7_Electronigativity_ev	8.845
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	9.044395953757226
OPENEYE_Name	4-chloro-~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine
SMILES	c1(c(nc(nc1Cl)C)OC)NC2=[NH+]CCN2
Canonical_SMILES	COc1nc(C)nc(c1NC1=[NH]CCN1)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)/p+1/fC9H13ClN5O/h11-12,15H/q+1
InChI_3D	1S/C9H13ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h11-12,15H,3-4H2,1-2H3
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:m/E:m/rA:29nCCCCCCCCCNNN+NNOClHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s4;;s2d4;d3s4;d5s6;s5s7;s1s5;s2s9;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s12;/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;-.2271,-2.3102,0;
Duplicates	DB09242_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09242_p7.sdf