CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11830 (9552)

Formula C₂₃H₂₀N₆O

MW 396.45

InChIKey HRNLUBSXIHFDHP-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.7124

PSA 105.82

MR 117.674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.49752

PM7_Total_Energy_ev -4506.24175

PM7_Electronic_Energy_ev -38895.60258

PM7_Dipole_Debye 3.59982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 390.21

PM7_COSMO_Volue_cubic_ang 480.19

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 2.8559560730351943

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNc3nccc(n3)c4cccnc4

Canonical_SMILES O=C(c1ccc(cc1)CNc1nccc(n1)c1cccnc1)Nc1ccccc1N

InChI 1/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)/f/h27-28H

InChI_3D 1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)

AuxInfo 1/1/N:1,2,3,4,9,10,7,8,5,6,11,12,13,23,14,17,16,15,18,20,19,22,21,27,24,25,29,28,26,30/E:(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;;s3;d11;;s4d14;s5d6;s7d8;d9;d10s18;s11s15;;s16;s17;d12s14;s13d21;d20s21;s18;s19s22;s21s23;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s27;s27;s28;s29;/rC:9.5184,-7.548,0;9.5256,-6.548,0;-.8675,.4975,0;;5.1916,-5.0266,0;6.0656,-3.5278,0;4.3232,-4.5202,0;5.1972,-3.0214,0;8.6516,-8.0468,0;8.6573,-6.0417,0;2.5982,.4974,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;6.0583,-4.5278,0;4.3216,-3.5151,0;7.7832,-7.5404,0;7.7817,-6.5353,0;1.7328,-.0038,0;2.5983,-1.5076,0;6.9222,-5.0316,0;3.4578,-3.0113,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;6.9165,-8.0392,0;6.9178,-6.0315,0;2.594,-2.5075,0;7.7904,-4.5353,0;9.9503,-7.7999,0;9.9601,-6.3006,0;-1.3001,.2469,0;0,-.5,0;5.1901,-5.5266,0;6.5,-3.2803,0;3.8899,-4.7696,0;5.2009,-2.5214,0;8.6501,-8.5468,0;8.6609,-5.5417,0;2.5982,.9974,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;3.2059,-3.4432,0;3.7097,-2.5794,0;6.4839,-7.7886,0;6.9158,-8.5392,0;6.4837,-6.2797,0;2.1599,-2.7557,0;

Duplicates DB11830

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11830.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11830.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11830.sdf

Formula	C₂₃H₂₀N₆O
MW	396.45
InChIKey	HRNLUBSXIHFDHP-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.7124
PSA	105.82
MR	117.674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.49752
PM7_Total_Energy_ev	-4506.24175
PM7_Electronic_Energy_ev	-38895.60258
PM7_Dipole_Debye	3.59982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	390.21
PM7_COSMO_Volue_cubic_ang	480.19
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	2.8559560730351943
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNc3nccc(n3)c4cccnc4
Canonical_SMILES	O=C(c1ccc(cc1)CNc1nccc(n1)c1cccnc1)Nc1ccccc1N
InChI	1/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)/f/h27-28H
InChI_3D	1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
AuxInfo	1/1/N:1,2,3,4,9,10,7,8,5,6,11,12,13,23,14,17,16,15,18,20,19,22,21,27,24,25,29,28,26,30/E:(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;;s3;d11;;s4d14;s5d6;s7d8;d9;d10s18;s11s15;;s16;s17;d12s14;s13d21;d20s21;s18;s19s22;s21s23;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s27;s27;s28;s29;/rC:9.5184,-7.548,0;9.5256,-6.548,0;-.8675,.4975,0;;5.1916,-5.0266,0;6.0656,-3.5278,0;4.3232,-4.5202,0;5.1972,-3.0214,0;8.6516,-8.0468,0;8.6573,-6.0417,0;2.5982,.4974,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;6.0583,-4.5278,0;4.3216,-3.5151,0;7.7832,-7.5404,0;7.7817,-6.5353,0;1.7328,-.0038,0;2.5983,-1.5076,0;6.9222,-5.0316,0;3.4578,-3.0113,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;6.9165,-8.0392,0;6.9178,-6.0315,0;2.594,-2.5075,0;7.7904,-4.5353,0;9.9503,-7.7999,0;9.9601,-6.3006,0;-1.3001,.2469,0;0,-.5,0;5.1901,-5.5266,0;6.5,-3.2803,0;3.8899,-4.7696,0;5.2009,-2.5214,0;8.6501,-8.5468,0;8.6609,-5.5417,0;2.5982,.9974,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;3.2059,-3.4432,0;3.7097,-2.5794,0;6.4839,-7.7886,0;6.9158,-8.5392,0;6.4837,-6.2797,0;2.1599,-2.7557,0;
Duplicates	DB11830
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11830.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11830.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11830.sdf