CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04862 (5209)

Formula C₂₃H₂₄N₄O₆

MW 452.47

InChIKey JBPUGFODGPKTDW-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 4.5462

PSA 123.95

MR 119.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.36573

PM7_Total_Energy_ev -5664.46046

PM7_Electronic_Energy_ev -45252.36366

PM7_Dipole_Debye 5.92367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 470.41

PM7_COSMO_Volue_cubic_ang 517.75

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.9428856217293795

OPENEYE_Name [(3~{S})-tetrahydrofuran-3-yl] ~{N}-[[3-[(3-methoxy-4-oxazol-5-yl-phenyl)carbamoylamino]phenyl]methyl]carbamate

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)OC)c3cnco3)CNC(=O)OC4CCOC4

Canonical_SMILES COc1cc(ccc1c1cnco1)NC(=O)Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1

InChI 1/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/f/h25-27H

InChI_3D 1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1

AuxInfo 1/1/N:22,1,3,4,5,2,18,19,6,7,23,8,20,9,11,12,13,21,10,14,15,16,17,24,27,25,26,28,29,32,31,30,33/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2;s3d6;d4s6;s5d7;s7d10;d8s10;;;;s18;;s18s20;;s11;s8d9;s12s16;s13s16;s17s23;d16;d17;s9s15;s19s20;s14s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:-6.6672,5.728,0;-2.0024,.5855,0;-5.9253,6.3986,0;-6.4535,4.7458,0;-2.9537,.8941,0;-4.7582,5.1147,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-4.9719,6.0969,0;-5.4979,4.4341,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.3328,3.1525,0;-3.708,8.4212,0;-3.758,11.7161,0;-3.0184,12.3891,0;-2.348,10.9145,0;-3.3435,10.8044,0;-.9344,3.8933,0;-4.2329,6.7706,0;1.0014,0,0;-5.2853,3.457,0;-4.1202,2.1754,0;-3.494,7.4444,0;-3.5929,3.8252,0;-4.6609,8.7243,0;.5007,1.5426,0;-2.1465,11.8987,0;-.7232,2.9159,0;-2.969,9.095,0;-7.1432,5.8809,0;-1.8976,.0966,0;-6.0316,6.8871,0;-6.8245,4.4106,0;-3.3241,.5583,0;-4.2815,4.9638,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1893,11.4631,0;-4.0544,12.1188,0;-3.3924,12.7209,0;-2.7283,12.7963,0;-1.8504,10.8656,0;-2.345,10.4145,0;-3.818,10.6466,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-3.896,6.4011,0;-4.5698,7.1401,0;-5.6553,3.1207,0;-4.4902,1.839,0;-3.0175,7.2928,0;

Duplicates DB04862

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04862.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04862.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04862.sdf

Formula	C₂₃H₂₄N₄O₆
MW	452.47
InChIKey	JBPUGFODGPKTDW-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	4.5462
PSA	123.95
MR	119.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.36573
PM7_Total_Energy_ev	-5664.46046
PM7_Electronic_Energy_ev	-45252.36366
PM7_Dipole_Debye	5.92367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	470.41
PM7_COSMO_Volue_cubic_ang	517.75
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.9428856217293795
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[[3-[(3-methoxy-4-oxazol-5-yl-phenyl)carbamoylamino]phenyl]methyl]carbamate
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)OC)c3cnco3)CNC(=O)OC4CCOC4
Canonical_SMILES	COc1cc(ccc1c1cnco1)NC(=O)Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1
InChI	1/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/f/h25-27H
InChI_3D	1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
AuxInfo	1/1/N:22,1,3,4,5,2,18,19,6,7,23,8,20,9,11,12,13,21,10,14,15,16,17,24,27,25,26,28,29,32,31,30,33/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2;s3d6;d4s6;s5d7;s7d10;d8s10;;;;s18;;s18s20;;s11;s8d9;s12s16;s13s16;s17s23;d16;d17;s9s15;s19s20;s14s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:-6.6672,5.728,0;-2.0024,.5855,0;-5.9253,6.3986,0;-6.4535,4.7458,0;-2.9537,.8941,0;-4.7582,5.1147,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-4.9719,6.0969,0;-5.4979,4.4341,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.3328,3.1525,0;-3.708,8.4212,0;-3.758,11.7161,0;-3.0184,12.3891,0;-2.348,10.9145,0;-3.3435,10.8044,0;-.9344,3.8933,0;-4.2329,6.7706,0;1.0014,0,0;-5.2853,3.457,0;-4.1202,2.1754,0;-3.494,7.4444,0;-3.5929,3.8252,0;-4.6609,8.7243,0;.5007,1.5426,0;-2.1465,11.8987,0;-.7232,2.9159,0;-2.969,9.095,0;-7.1432,5.8809,0;-1.8976,.0966,0;-6.0316,6.8871,0;-6.8245,4.4106,0;-3.3241,.5583,0;-4.2815,4.9638,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1893,11.4631,0;-4.0544,12.1188,0;-3.3924,12.7209,0;-2.7283,12.7963,0;-1.8504,10.8656,0;-2.345,10.4145,0;-3.818,10.6466,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-3.896,6.4011,0;-4.5698,7.1401,0;-5.6553,3.1207,0;-4.4902,1.839,0;-3.0175,7.2928,0;
Duplicates	DB04862
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04862.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04862.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04862.sdf