CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11763 (9467)

Formula C₂₃H₂₂N₆O₂

MW 414.47

InChIKey ZVHNDZWQTBEVRY-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.50608

PSA 103.17

MR 120.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.84525

PM7_Total_Energy_ev -4827.78661

PM7_Electronic_Energy_ev -39051.30076

PM7_Dipole_Debye 4.43734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.888

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 443.2

PM7_COSMO_Volue_cubic_ang 492.32

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 7.888

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 3.1752456140350875

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1

InChI 1/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)/f/h25,27H

InChI_3D 1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,1,11,23,19,20,21,22,12,13,15,14,16,18,17,24,29,25,28,26,27,30,31/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;s19;s20;s1;t1;s11d17;d16s17;s14s19s20;s15s17;s18s23;d18;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9356,-.0126,0;6.0638,-1.5126,0;7.8047,-.5177,0;6.9328,-2.0178,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;7.8077,-1.5229,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;6.6146,.3707,0;7.2577,.3698,0;5.891,-1.9818,0;5.5718,-1.4234,0;7.9761,-.048,0;8.2972,-.604,0;7.2516,-2.403,0;6.6096,-2.3992,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;

Duplicates DB11763

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11763.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11763.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11763.sdf

Formula	C₂₃H₂₂N₆O₂
MW	414.47
InChIKey	ZVHNDZWQTBEVRY-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.50608
PSA	103.17
MR	120.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.84525
PM7_Total_Energy_ev	-4827.78661
PM7_Electronic_Energy_ev	-39051.30076
PM7_Dipole_Debye	4.43734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.888
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	443.2
PM7_COSMO_Volue_cubic_ang	492.32
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	7.888
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	3.1752456140350875
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
InChI	1/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)/f/h25,27H
InChI_3D	1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,1,11,23,19,20,21,22,12,13,15,14,16,18,17,24,29,25,28,26,27,30,31/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;s19;s20;s1;t1;s11d17;d16s17;s14s19s20;s15s17;s18s23;d18;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9356,-.0126,0;6.0638,-1.5126,0;7.8047,-.5177,0;6.9328,-2.0178,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;7.8077,-1.5229,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;6.6146,.3707,0;7.2577,.3698,0;5.891,-1.9818,0;5.5718,-1.4234,0;7.9761,-.048,0;8.2972,-.604,0;7.2516,-2.403,0;6.6096,-2.3992,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;
Duplicates	DB11763
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11763.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11763.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11763.sdf