CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07228_p0 (6624)

Formula C₁₇H₂₂ClN₅O₃

MW 379.85

InChIKey GIAYFZLMPSVQDV-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.2575

PSA 88.61

MR 100.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.98029

PM7_Total_Energy_ev -4467.76434

PM7_Electronic_Energy_ev -35330.90979

PM7_Dipole_Debye 7.42583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 388.95

PM7_COSMO_Volue_cubic_ang 446.3

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.6900472592213114

OPENEYE_Name 1-(5-chloro-2-methoxy-phenyl)-3-[6-[(1~{S})-2-(dimethylamino)-1-methyl-ethoxy]pyrazin-2-yl]urea

SMILES c1cc(cc(c1OC)NC(=O)Nc2cncc(n2)OC(C)CN(C)C)Cl

Canonical_SMILES COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl

InChI 1/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/f/h20,22H

InChI_3D 1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1

AuxInfo 1/1/N:12,13,14,15,2,1,3,4,5,16,17,8,6,7,9,10,11,26,18,20,19,21,22,23,24,25/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s5;;;;;;;s12s16;s4d5;s9d10;s6s11;s9s11;s13s14s16;d11;s7s15;s10s17;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s21;/rC:-5.1991,.9926,0;-5.1976,-.0126,0;-3.4626,-.0101,0;;1.7348,0,0;-3.4641,.9951,0;-4.3323,1.4913,0;-4.3294,-.5191,0;0,1.0051,0;1.7348,1.0051,0;-1.732,1.0001,0;1.6052,2.5055,0;5.1076,3.3614,0;5.1026,1.6293,0;-5.2005,2.9901,0;3.6052,2.4997,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-2.5995,1.4976,0;-.8675,1.5026,0;4.6051,2.4968,0;-1.7292,.0001,0;-4.3337,2.4913,0;2.6023,1.5026,0;-4.328,-1.5191,0;-5.6321,1.2426,0;-5.631,-.262,0;-3.0285,-.2582,0;-.4327,-.2506,0;2.1675,-.2506,0;1.6066,3.0055,0;1.6037,2.0055,0;1.1052,2.5069,0;4.6754,3.6126,0;5.5399,3.1101,0;5.3589,3.7937,0;4.6689,1.3806,0;5.3514,1.1956,0;5.5364,1.8781,0;-5.4499,2.5567,0;-4.9511,3.4235,0;-5.6339,3.2395,0;3.6037,1.9997,0;3.6066,2.9997,0;2.6066,3.0026,0;-2.601,1.9976,0;-.8689,2.0026,0;

Duplicates DB07228_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07228_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07228_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07228_p0.sdf

Formula	C₁₇H₂₂ClN₅O₃
MW	379.85
InChIKey	GIAYFZLMPSVQDV-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.2575
PSA	88.61
MR	100.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.98029
PM7_Total_Energy_ev	-4467.76434
PM7_Electronic_Energy_ev	-35330.90979
PM7_Dipole_Debye	7.42583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	388.95
PM7_COSMO_Volue_cubic_ang	446.3
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.6900472592213114
OPENEYE_Name	1-(5-chloro-2-methoxy-phenyl)-3-[6-[(1~{S})-2-(dimethylamino)-1-methyl-ethoxy]pyrazin-2-yl]urea
SMILES	c1cc(cc(c1OC)NC(=O)Nc2cncc(n2)OC(C)CN(C)C)Cl
Canonical_SMILES	COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl
InChI	1/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/f/h20,22H
InChI_3D	1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
AuxInfo	1/1/N:12,13,14,15,2,1,3,4,5,16,17,8,6,7,9,10,11,26,18,20,19,21,22,23,24,25/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s5;;;;;;;s12s16;s4d5;s9d10;s6s11;s9s11;s13s14s16;d11;s7s15;s10s17;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s21;/rC:-5.1991,.9926,0;-5.1976,-.0126,0;-3.4626,-.0101,0;;1.7348,0,0;-3.4641,.9951,0;-4.3323,1.4913,0;-4.3294,-.5191,0;0,1.0051,0;1.7348,1.0051,0;-1.732,1.0001,0;1.6052,2.5055,0;5.1076,3.3614,0;5.1026,1.6293,0;-5.2005,2.9901,0;3.6052,2.4997,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-2.5995,1.4976,0;-.8675,1.5026,0;4.6051,2.4968,0;-1.7292,.0001,0;-4.3337,2.4913,0;2.6023,1.5026,0;-4.328,-1.5191,0;-5.6321,1.2426,0;-5.631,-.262,0;-3.0285,-.2582,0;-.4327,-.2506,0;2.1675,-.2506,0;1.6066,3.0055,0;1.6037,2.0055,0;1.1052,2.5069,0;4.6754,3.6126,0;5.5399,3.1101,0;5.3589,3.7937,0;4.6689,1.3806,0;5.3514,1.1956,0;5.5364,1.8781,0;-5.4499,2.5567,0;-4.9511,3.4235,0;-5.6339,3.2395,0;3.6037,1.9997,0;3.6066,2.9997,0;2.6066,3.0026,0;-2.601,1.9976,0;-.8689,2.0026,0;
Duplicates	DB07228_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07228_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07228_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07228_p0.sdf