CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17115 (13351)

Formula C₂₂H₂₄N₄O₃

MW 392.46

InChIKey ZBAFYGYLXHEICJ-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.9265

PSA 79.63

MR 119.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.30467

PM7_Total_Energy_ev -4655.66304

PM7_Electronic_Energy_ev -36290.40695

PM7_Dipole_Debye 4.91991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 429.76

PM7_COSMO_Volue_cubic_ang 463.28

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.246

PM7_Electronigativity_ev 4.246

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 2.410229411764706

OPENEYE_Name 1-[4-[2-[5-(ethoxymethyl)-2-methyl-anilino]oxazol-5-yl]phenyl]imidazolidin-2-one

SMILES c1cc(ccc1c2cnc(o2)Nc3cc(ccc3C)COCC)N4C(=O)NCC4

Canonical_SMILES CCOCc1ccc(c(c1)Nc1ncc(o1)c1ccc(cc1)N1CCNC1=O)C

InChI 1/C22H24N4O3/c1-3-28-14-16-5-4-15(2)19(12-16)25-21-24-13-20(29-21)17-6-8-18(9-7-17)26-11-10-23-22(26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,25)/f/h23,25H

InChI_3D 1S/C22H24N4O3/c1-3-28-14-16-5-4-15(2)19(12-16)25-21-24-13-20(29-21)17-6-8-18(9-7-17)26-11-10-23-22(26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,25)

AuxInfo 1/1/N:20,19,22,4,3,1,2,5,6,17,18,7,8,21,11,10,9,12,13,14,15,16,24,23,26,25,27,29,28/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s5d6;s7d11;d8s9;;;;s17;s11;;s10;s20;s8d15;s16s17;s12s16s18;s13s15;d16;s14s15;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.4991,-.7577,0;4.7111,.2196,0;-2.9548,.8992,0;-2.4193,2.5495,0;2.8023,-.3946,0;;-1.2577,1.2606,0;3.5485,-1.0682,0;3.965,.8932,0;-3.1699,1.8811,0;3.0068,.5895,0;-.3065,.9519,0;1.3131,.9519,0;-4.9346,1.6005,0;-5.4324,3.1441,0;-4.4324,3.1403,0;4.1771,1.8705,0;2.7173,-4.9809,0;3.3407,-2.0464,0;2.9251,-4.0027,0;1.0014,0,0;-5.7429,2.1921,0;-4.1211,2.1897,0;2.2646,1.2597,0;-4.9371,.6005,0;.5007,1.5426,0;3.1329,-3.0245,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.8702,-1.0927,0;5.1871,.3728,0;-3.3252,.5634,0;-2.522,3.0388,0;2.3271,-.5499,0;-.2944,-.4041,0;-5.9212,3.249,0;-5.3787,3.6412,0;-4.4837,3.6377,0;-3.9433,3.2444,0;4.6657,1.7644,0;3.6885,1.9765,0;4.2831,2.3591,0;2.2282,-4.877,0;3.2064,-5.0848,0;2.6134,-5.47,0;2.8516,-1.9425,0;3.8297,-2.1503,0;3.4142,-4.1066,0;2.436,-3.8988,0;-6.2188,2.0386,0;2.3692,1.7486,0;

Duplicates DB17115

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17115.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17115.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17115.sdf

Formula	C₂₂H₂₄N₄O₃
MW	392.46
InChIKey	ZBAFYGYLXHEICJ-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.9265
PSA	79.63
MR	119.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.30467
PM7_Total_Energy_ev	-4655.66304
PM7_Electronic_Energy_ev	-36290.40695
PM7_Dipole_Debye	4.91991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	429.76
PM7_COSMO_Volue_cubic_ang	463.28
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.246
PM7_Electronigativity_ev	4.246
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	2.410229411764706
OPENEYE_Name	1-[4-[2-[5-(ethoxymethyl)-2-methyl-anilino]oxazol-5-yl]phenyl]imidazolidin-2-one
SMILES	c1cc(ccc1c2cnc(o2)Nc3cc(ccc3C)COCC)N4C(=O)NCC4
Canonical_SMILES	CCOCc1ccc(c(c1)Nc1ncc(o1)c1ccc(cc1)N1CCNC1=O)C
InChI	1/C22H24N4O3/c1-3-28-14-16-5-4-15(2)19(12-16)25-21-24-13-20(29-21)17-6-8-18(9-7-17)26-11-10-23-22(26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,25)/f/h23,25H
InChI_3D	1S/C22H24N4O3/c1-3-28-14-16-5-4-15(2)19(12-16)25-21-24-13-20(29-21)17-6-8-18(9-7-17)26-11-10-23-22(26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,25)
AuxInfo	1/1/N:20,19,22,4,3,1,2,5,6,17,18,7,8,21,11,10,9,12,13,14,15,16,24,23,26,25,27,29,28/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s5d6;s7d11;d8s9;;;;s17;s11;;s10;s20;s8d15;s16s17;s12s16s18;s13s15;d16;s14s15;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.4991,-.7577,0;4.7111,.2196,0;-2.9548,.8992,0;-2.4193,2.5495,0;2.8023,-.3946,0;;-1.2577,1.2606,0;3.5485,-1.0682,0;3.965,.8932,0;-3.1699,1.8811,0;3.0068,.5895,0;-.3065,.9519,0;1.3131,.9519,0;-4.9346,1.6005,0;-5.4324,3.1441,0;-4.4324,3.1403,0;4.1771,1.8705,0;2.7173,-4.9809,0;3.3407,-2.0464,0;2.9251,-4.0027,0;1.0014,0,0;-5.7429,2.1921,0;-4.1211,2.1897,0;2.2646,1.2597,0;-4.9371,.6005,0;.5007,1.5426,0;3.1329,-3.0245,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.8702,-1.0927,0;5.1871,.3728,0;-3.3252,.5634,0;-2.522,3.0388,0;2.3271,-.5499,0;-.2944,-.4041,0;-5.9212,3.249,0;-5.3787,3.6412,0;-4.4837,3.6377,0;-3.9433,3.2444,0;4.6657,1.7644,0;3.6885,1.9765,0;4.2831,2.3591,0;2.2282,-4.877,0;3.2064,-5.0848,0;2.6134,-5.47,0;2.8516,-1.9425,0;3.8297,-2.1503,0;3.4142,-4.1066,0;2.436,-3.8988,0;-6.2188,2.0386,0;2.3692,1.7486,0;
Duplicates	DB17115
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17115.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17115.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17115.sdf