CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06909_p0 (6235)

Formula C₂₁H₂₅N₅O₂

MW 379.46

InChIKey QZGJNFBMYYEFGM-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.436

PSA 81.07

MR 108.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.68616

PM7_Total_Energy_ev -4437.33315

PM7_Electronic_Energy_ev -39215.07945

PM7_Dipole_Debye 4.1547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 373.21

PM7_COSMO_Volue_cubic_ang 466.51

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.7100386686245717

OPENEYE_Name ~{N}-benzyl-1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cnc3c(c2NC4CCOCC4)cnn3CC

Canonical_SMILES CCn1ncc2c1ncc(c2NC1CCOCC1)C(=O)NCc1ccccc1

InChI 1/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)/f/h23,25H

InChI_3D 1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)

AuxInfo 1/1/N:19,21,1,2,3,4,5,14,15,16,17,20,7,6,10,18,8,9,11,12,13,22,26,23,25,24,27,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d7;d4s5;d8s9;s8;s9;;;s14;s15;s14s15;;s10;s19;s7d12;d6;s12s21s23;s11s18;s13s20;d13;s16s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-5.211,2.9958,0;-4.3478,3.5009,0;-5.211,1.9958,0;-3.4759,3.0008,0;-4.339,1.4957,0;2.6938,1.3168,0;;1.736,1.0058,0;0,1.0058,0;-3.467,1.9957,0;.868,1.5137,0;1.736,-.0013,0;-.8675,1.5033,0;3.369,3.5585,0;1.7393,4.1535,0;3.7138,4.5028,0;2.084,5.0978,0;2.3835,3.3887,0;3.3117,-2.2147,0;-2.5995,1.4982,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;.868,2.5137,0;-1.732,1.0008,0;-.8704,2.5033,0;3.073,5.2772,0;-5.6447,3.2446,0;-4.35,4.0009,0;-5.6436,1.7452,0;-3.0443,3.2534,0;-4.339,.9957,0;2.8483,1.7923,0;-.4327,-.2506,0;3.3676,3.0585,0;3.8613,3.4708,0;1.3062,4.4035,0;1.4182,3.7702,0;4.146,4.2515,0;4.037,4.8842,0;2.0825,5.5978,0;1.5915,5.1841,0;2.5536,2.9185,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;-2.3508,1.932,0;-2.8483,1.0645,0;2.5272,-1.4182,0;3.4783,-1.1092,0;.435,2.7637,0;-1.7306,.5008,0;

Duplicates DB06909_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p0.sdf

Formula	C₂₁H₂₅N₅O₂
MW	379.46
InChIKey	QZGJNFBMYYEFGM-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.436
PSA	81.07
MR	108.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.68616
PM7_Total_Energy_ev	-4437.33315
PM7_Electronic_Energy_ev	-39215.07945
PM7_Dipole_Debye	4.1547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	373.21
PM7_COSMO_Volue_cubic_ang	466.51
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.7100386686245717
OPENEYE_Name	~{N}-benzyl-1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cnc3c(c2NC4CCOCC4)cnn3CC
Canonical_SMILES	CCn1ncc2c1ncc(c2NC1CCOCC1)C(=O)NCc1ccccc1
InChI	1/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)/f/h23,25H
InChI_3D	1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
AuxInfo	1/1/N:19,21,1,2,3,4,5,14,15,16,17,20,7,6,10,18,8,9,11,12,13,22,26,23,25,24,27,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d7;d4s5;d8s9;s8;s9;;;s14;s15;s14s15;;s10;s19;s7d12;d6;s12s21s23;s11s18;s13s20;d13;s16s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-5.211,2.9958,0;-4.3478,3.5009,0;-5.211,1.9958,0;-3.4759,3.0008,0;-4.339,1.4957,0;2.6938,1.3168,0;;1.736,1.0058,0;0,1.0058,0;-3.467,1.9957,0;.868,1.5137,0;1.736,-.0013,0;-.8675,1.5033,0;3.369,3.5585,0;1.7393,4.1535,0;3.7138,4.5028,0;2.084,5.0978,0;2.3835,3.3887,0;3.3117,-2.2147,0;-2.5995,1.4982,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;.868,2.5137,0;-1.732,1.0008,0;-.8704,2.5033,0;3.073,5.2772,0;-5.6447,3.2446,0;-4.35,4.0009,0;-5.6436,1.7452,0;-3.0443,3.2534,0;-4.339,.9957,0;2.8483,1.7923,0;-.4327,-.2506,0;3.3676,3.0585,0;3.8613,3.4708,0;1.3062,4.4035,0;1.4182,3.7702,0;4.146,4.2515,0;4.037,4.8842,0;2.0825,5.5978,0;1.5915,5.1841,0;2.5536,2.9185,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;-2.3508,1.932,0;-2.8483,1.0645,0;2.5272,-1.4182,0;3.4783,-1.1092,0;.435,2.7637,0;-1.7306,.5008,0;
Duplicates	DB06909_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p0.sdf