CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16274 (12967)

Formula C₁₆H₁₇N₅O₂

MW 311.34

InChIKey BZTIJCSHNVZMES-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.4569

PSA 85.69

MR 84.8577

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.72506

PM7_Total_Energy_ev -3715.13021

PM7_Electronic_Energy_ev -27526.41978

PM7_Dipole_Debye 7.53138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 323.21

PM7_COSMO_Volue_cubic_ang 356.55

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 3.02246637495595

OPENEYE_Name 6-(2-pyridylmethyl)-1-tetrahydropyran-4-yl-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one

SMILES c1ccnc(c1)Cc2nc3c(cnn3C4CCOCC4)c(=O)[nH]2

Canonical_SMILES O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1

InChI 1/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)/f/h20H

InChI_3D 1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)

AuxInfo 1/1/N:1,2,3,11,12,4,13,14,16,5,7,15,6,10,8,9,17,18,19,21,20,22,23/E:(4,5)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d6;s6;;;;s11;s12;s11s12;s7s10;d4s7;d5;s8d10;s8s15s18;s9s10;d9;s13s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s21;/rC:-3.4596,-4.0226,0;-4.3293,-3.5289,0;-2.5943,-3.5213,0;-4.3336,-2.5237,0;1.8258,-.1969,0;.868,-.5079,0;-2.5986,-2.5161,0;.868,-1.515,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-1.7333,-2.0149,0;-3.4683,-2.0122,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;1.6151,-5.3554,0;-3.4574,-4.5226,0;-4.7608,-3.7814,0;-2.1605,-3.7701,0;-4.7685,-2.2769,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-1.9839,-1.5823,0;-1.4827,-2.4476,0;-1.3017,-.2592,0;

Duplicates DB16274

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16274.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16274.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16274.sdf

Formula	C₁₆H₁₇N₅O₂
MW	311.34
InChIKey	BZTIJCSHNVZMES-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.4569
PSA	85.69
MR	84.8577
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.72506
PM7_Total_Energy_ev	-3715.13021
PM7_Electronic_Energy_ev	-27526.41978
PM7_Dipole_Debye	7.53138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	323.21
PM7_COSMO_Volue_cubic_ang	356.55
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	3.02246637495595
OPENEYE_Name	6-(2-pyridylmethyl)-1-tetrahydropyran-4-yl-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one
SMILES	c1ccnc(c1)Cc2nc3c(cnn3C4CCOCC4)c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1
InChI	1/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)/f/h20H
InChI_3D	1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)
AuxInfo	1/1/N:1,2,3,11,12,4,13,14,16,5,7,15,6,10,8,9,17,18,19,21,20,22,23/E:(4,5)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d6;s6;;;;s11;s12;s11s12;s7s10;d4s7;d5;s8d10;s8s15s18;s9s10;d9;s13s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s21;/rC:-3.4596,-4.0226,0;-4.3293,-3.5289,0;-2.5943,-3.5213,0;-4.3336,-2.5237,0;1.8258,-.1969,0;.868,-.5079,0;-2.5986,-2.5161,0;.868,-1.515,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-1.7333,-2.0149,0;-3.4683,-2.0122,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;1.6151,-5.3554,0;-3.4574,-4.5226,0;-4.7608,-3.7814,0;-2.1605,-3.7701,0;-4.7685,-2.2769,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-1.9839,-1.5823,0;-1.4827,-2.4476,0;-1.3017,-.2592,0;
Duplicates	DB16274
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16274.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16274.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16274.sdf