CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08393 (7991)

Formula C₂₀H₁₇N₃O₂

MW 331.37

InChIKey UQHINZSKNAAVOZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.034

PSA 71.18

MR 97.9505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.55786

PM7_Total_Energy_ev -3833.57635

PM7_Electronic_Energy_ev -30029.71072

PM7_Dipole_Debye 5.70321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 338.89

PM7_COSMO_Volue_cubic_ang 394.7

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 2.6931488049344643

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

SMILES c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCO

Canonical_SMILES OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1

InChI 1/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,13,14,15,12,16,17,18,23,21,22,25,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;s19;d11s17;s11d18;s17s19;s16s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s23;s25;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7987,-.3651,0;5.7986,1.3699,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;.0012,-1.9973,0;-.8651,-2.4969,0;;.868,1.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;-1.7314,-2.9964,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.1149,-2.0638,0;-.6153,-2.93,0;1.3004,-1.748,0;-2.1643,-2.7462,0;

Duplicates DB08393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08393.sdf

Formula	C₂₀H₁₇N₃O₂
MW	331.37
InChIKey	UQHINZSKNAAVOZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.034
PSA	71.18
MR	97.9505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.55786
PM7_Total_Energy_ev	-3833.57635
PM7_Electronic_Energy_ev	-30029.71072
PM7_Dipole_Debye	5.70321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	338.89
PM7_COSMO_Volue_cubic_ang	394.7
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	2.6931488049344643
OPENEYE_Name	2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILES	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCO
Canonical_SMILES	OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
InChI	1/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,13,14,15,12,16,17,18,23,21,22,25,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;s19;d11s17;s11d18;s17s19;s16s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s23;s25;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7987,-.3651,0;5.7986,1.3699,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;.0012,-1.9973,0;-.8651,-2.4969,0;;.868,1.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;-1.7314,-2.9964,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.1149,-2.0638,0;-.6153,-2.93,0;1.3004,-1.748,0;-2.1643,-2.7462,0;
Duplicates	DB08393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08393.sdf