CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08392 (7990)

Formula C₂₂H₂₁N₃O₄

MW 391.43

InChIKey ARBUGBBNEFAECO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.0512

PSA 89.64

MR 110.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.26313

PM7_Total_Energy_ev -4723.44723

PM7_Electronic_Energy_ev -38953.39375

PM7_Dipole_Debye 7.59452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 395.23

PM7_COSMO_Volue_cubic_ang 459.17

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.485855201863354

OPENEYE_Name 2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethanol

SMILES c1cc(ccc1c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO)OC

Canonical_SMILES OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC

InChI 1/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,21,22,9,11,12,14,15,13,10,16,17,18,25,23,24,27,28,29,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s10s11;s5d6;s7d8;s12d13;d10;s10;;;;s21;d9s17;s9d18;s17s21;s16s18;s22;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;/rC:2.3314,-2.0048,0;3.9815,-1.4687,0;5.5332,1.3699,0;5.5334,-.3651,0;2.642,-2.9608,0;4.2921,-2.4247,0;6.5384,1.37,0;6.5386,-.365,0;0,1.0058,0;1.736,-.0012,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,-.3125,0;3.6239,-3.1756,0;7.0462,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;4.911,-4.3346,0;8.5461,1.3686,0;.0008,-2.7473,0;-.8655,-3.2469,0;;.868,1.5138,0;.8671,-2.2478,0;2.6938,1.3169,0;-1.7318,-3.7464,0;3.9329,-4.1267,0;8.0462,.5026,0;1.8425,-1.9001,0;4.3156,-1.0967,0;5.2826,1.8026,0;5.2827,-.7977,0;2.3063,-3.3313,0;4.7815,-2.5273,0;6.7871,1.8038,0;6.7873,-.7987,0;-.4337,1.2545,0;5.015,-3.8456,0;4.8071,-4.8237,0;5.4001,-4.4386,0;8.1131,1.6186,0;8.7961,1.8017,0;8.9792,1.1187,0;.2506,-3.1805,0;-.249,-2.3142,0;-1.1153,-2.8138,0;-.6157,-3.68,0;1.3,-2.498,0;-2.1647,-3.4962,0;

Duplicates DB08392

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08392.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08392.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08392.sdf

Formula	C₂₂H₂₁N₃O₄
MW	391.43
InChIKey	ARBUGBBNEFAECO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.0512
PSA	89.64
MR	110.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.26313
PM7_Total_Energy_ev	-4723.44723
PM7_Electronic_Energy_ev	-38953.39375
PM7_Dipole_Debye	7.59452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	395.23
PM7_COSMO_Volue_cubic_ang	459.17
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.485855201863354
OPENEYE_Name	2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILES	c1cc(ccc1c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO)OC
Canonical_SMILES	OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC
InChI	1/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,21,22,9,11,12,14,15,13,10,16,17,18,25,23,24,27,28,29,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s10s11;s5d6;s7d8;s12d13;d10;s10;;;;s21;d9s17;s9d18;s17s21;s16s18;s22;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;/rC:2.3314,-2.0048,0;3.9815,-1.4687,0;5.5332,1.3699,0;5.5334,-.3651,0;2.642,-2.9608,0;4.2921,-2.4247,0;6.5384,1.37,0;6.5386,-.365,0;0,1.0058,0;1.736,-.0012,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,-.3125,0;3.6239,-3.1756,0;7.0462,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;4.911,-4.3346,0;8.5461,1.3686,0;.0008,-2.7473,0;-.8655,-3.2469,0;;.868,1.5138,0;.8671,-2.2478,0;2.6938,1.3169,0;-1.7318,-3.7464,0;3.9329,-4.1267,0;8.0462,.5026,0;1.8425,-1.9001,0;4.3156,-1.0967,0;5.2826,1.8026,0;5.2827,-.7977,0;2.3063,-3.3313,0;4.7815,-2.5273,0;6.7871,1.8038,0;6.7873,-.7987,0;-.4337,1.2545,0;5.015,-3.8456,0;4.8071,-4.8237,0;5.4001,-4.4386,0;8.1131,1.6186,0;8.7961,1.8017,0;8.9792,1.1187,0;.2506,-3.1805,0;-.249,-2.3142,0;-1.1153,-2.8138,0;-.6157,-3.68,0;1.3,-2.498,0;-2.1647,-3.4962,0;
Duplicates	DB08392
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08392.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08392.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08392.sdf