CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08588_p0 (8203)

Formula C₂₁H₂₁N₅O

MW 359.43

InChIKey OYNURZXTLNNKAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.00928

PSA 87.94

MR 108.623

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.27934

PM7_Total_Energy_ev -4088.19402

PM7_Electronic_Energy_ev -35621.15432

PM7_Dipole_Debye 2.9396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 355.75

PM7_COSMO_Volue_cubic_ang 438.06

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.9461076376004947

OPENEYE_Name 2-[[2-[(1~{R},3~{R})-3-amino-1-piperidyl]-4-oxo-quinazolin-3-yl]methyl]benzonitrile

SMILES C(#N)c1ccccc1Cn2c(=O)c3ccccc3nc2N4CCCC(C4)N

Canonical_SMILES N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N

InChI 1/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2

InChI_3D 1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1

AuxInfo 1/0/N:2,4,3,5,16,6,8,17,7,9,18,1,21,19,10,12,20,11,13,14,15,22,26,23,25,24,27/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;s1d6;d7;d8s10;d9s11;s11;;;s16;s16;;s17s19;s12;t1;s13d15;s14s15s21;s15s18s19;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s26;/rC:4.9975,-2.8805,0;7.5973,-2.3782,0;;7.6002,-1.3782,0;0,1.0056,0;6.7326,-2.8807,0;.8679,-.4977,0;6.7297,-.8755,0;.8679,1.5135,0;5.8621,-2.378,0;1.7371,0,0;5.8563,-1.3729,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0833,1.5139,0;6.0801,2.5139,0;5.213,1.011,0;4.345,2.5133,0;5.2154,3.0162,0;4.9903,-.8728,0;4.133,-3.383,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.0914,4.3575,0;2.6037,-1.4989,0;8.0302,-2.6282,0;-.4326,-.2506,0;8.0336,-1.1288,0;-.4337,1.2543,0;6.7333,-3.3807,0;.8677,-.9977,0;6.7312,-.3755,0;.8679,2.0135,0;6.5755,1.6018,0;6.2549,1.0443,0;6.2514,2.9836,0;6.5726,2.4277,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;5.5374,3.3987,0;4.7402,-1.3058,0;5.2403,-.4398,0;3.5989,4.271,0;4.2627,4.8272,0;

Duplicates DB08588_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p0.sdf

Formula	C₂₁H₂₁N₅O
MW	359.43
InChIKey	OYNURZXTLNNKAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.00928
PSA	87.94
MR	108.623
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.27934
PM7_Total_Energy_ev	-4088.19402
PM7_Electronic_Energy_ev	-35621.15432
PM7_Dipole_Debye	2.9396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	355.75
PM7_COSMO_Volue_cubic_ang	438.06
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.9461076376004947
OPENEYE_Name	2-[[2-[(1~{R},3~{R})-3-amino-1-piperidyl]-4-oxo-quinazolin-3-yl]methyl]benzonitrile
SMILES	C(#N)c1ccccc1Cn2c(=O)c3ccccc3nc2N4CCCC(C4)N
Canonical_SMILES	N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N
InChI	1/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2
InChI_3D	1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
AuxInfo	1/0/N:2,4,3,5,16,6,8,17,7,9,18,1,21,19,10,12,20,11,13,14,15,22,26,23,25,24,27/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;s1d6;d7;d8s10;d9s11;s11;;;s16;s16;;s17s19;s12;t1;s13d15;s14s15s21;s15s18s19;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s26;/rC:4.9975,-2.8805,0;7.5973,-2.3782,0;;7.6002,-1.3782,0;0,1.0056,0;6.7326,-2.8807,0;.8679,-.4977,0;6.7297,-.8755,0;.8679,1.5135,0;5.8621,-2.378,0;1.7371,0,0;5.8563,-1.3729,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0833,1.5139,0;6.0801,2.5139,0;5.213,1.011,0;4.345,2.5133,0;5.2154,3.0162,0;4.9903,-.8728,0;4.133,-3.383,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.0914,4.3575,0;2.6037,-1.4989,0;8.0302,-2.6282,0;-.4326,-.2506,0;8.0336,-1.1288,0;-.4337,1.2543,0;6.7333,-3.3807,0;.8677,-.9977,0;6.7312,-.3755,0;.8679,2.0135,0;6.5755,1.6018,0;6.2549,1.0443,0;6.2514,2.9836,0;6.5726,2.4277,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;5.5374,3.3987,0;4.7402,-1.3058,0;5.2403,-.4398,0;3.5989,4.271,0;4.2627,4.8272,0;
Duplicates	DB08588_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p0.sdf