CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07654 (7139)

Formula C₂₁H₁₉N₃O₂

MW 345.4

InChIKey VDJWWYRYKMXMKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.9853

PSA 62.39

MR 102.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.4478

PM7_Total_Energy_ev -3983.01105

PM7_Electronic_Energy_ev -32701.6081

PM7_Dipole_Debye 3.66871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 347.61

PM7_COSMO_Volue_cubic_ang 415.18

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.9215304401614794

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

SMILES c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N(C)CCO

Canonical_SMILES OCCN(c1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1)C

InChI 1/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3

InChI_3D 1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,20,21,11,13,14,15,12,16,17,18,22,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;;s20;d11s17;s11d18;s17s19s20;s16s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s26;/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;1.7332,-1.9983,0;.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;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-.2486,-1.5642,0;.251,-2.4305,0;-.6153,-2.93,0;-1.1149,-2.0638,0;-1.7316,-3.4964,0;

Duplicates DB07654

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07654.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07654.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07654.sdf

Formula	C₂₁H₁₉N₃O₂
MW	345.4
InChIKey	VDJWWYRYKMXMKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.9853
PSA	62.39
MR	102.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.4478
PM7_Total_Energy_ev	-3983.01105
PM7_Electronic_Energy_ev	-32701.6081
PM7_Dipole_Debye	3.66871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	347.61
PM7_COSMO_Volue_cubic_ang	415.18
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.9215304401614794
OPENEYE_Name	2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)-methyl-amino]ethanol
SMILES	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N(C)CCO
Canonical_SMILES	OCCN(c1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1)C
InChI	1/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
InChI_3D	1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,20,21,11,13,14,15,12,16,17,18,22,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;;s20;d11s17;s11d18;s17s19s20;s16s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s26;/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;1.7332,-1.9983,0;.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;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-.2486,-1.5642,0;.251,-2.4305,0;-.6153,-2.93,0;-1.1149,-2.0638,0;-1.7316,-3.4964,0;
Duplicates	DB07654
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07654.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07654.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07654.sdf