CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185422_p0_t0 (2527204)

Formula C₁₄H₁₉N₅O

MW 273.34

InChIKey STOKSOGOBDVDSS-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.7833

PSA 73.91

MR 81.7404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.10212

PM7_Total_Energy_ev -3201.11547

PM7_Electronic_Energy_ev -22130.79347

PM7_Dipole_Debye 4.73429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 308.91

PM7_COSMO_Volue_cubic_ang 328.52

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.0081237648847226

OPENEYE_Name 3-(1-piperidyl)-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide

SMILES c1cc2c(nc1)[nH]nc2NC(=O)CCN3CCCCC3

Canonical_SMILES O=C(Nc1n[nH]c2c1cccn2)CCN1CCCCC1

InChI 1/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)/f/h16-17H

InChI_3D 1S/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)

AuxInfo 1/1/N:8,9,10,1,2,13,3,11,12,14,4,7,5,6,15,19,17,16,18,20/E:(2,3)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;s8;s8;s9;s10;s7;s13;d3s5;d6;s5s16;s11s12s14;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;5.5295,6.235,0;4.5507,6.03,0;6.2008,5.4938,0;4.24,5.074,0;5.8901,4.5378,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.9082,4.3231,0;3.0029,1.262,0;4.6501,.7268,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9532,6.5004,0;5.3426,6.6988,0;4.5342,6.5297,0;4.0556,6.1001,0;6.6424,5.2595,0;6.5078,5.8884,0;3.799,5.3096,0;3.9306,4.6812,0;5.9095,4.0382,0;6.3854,4.4692,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates CHEMBL5185422_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t0.sdf

Formula	C₁₄H₁₉N₅O
MW	273.34
InChIKey	STOKSOGOBDVDSS-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.7833
PSA	73.91
MR	81.7404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.10212
PM7_Total_Energy_ev	-3201.11547
PM7_Electronic_Energy_ev	-22130.79347
PM7_Dipole_Debye	4.73429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	308.91
PM7_COSMO_Volue_cubic_ang	328.52
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.0081237648847226
OPENEYE_Name	3-(1-piperidyl)-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide
SMILES	c1cc2c(nc1)[nH]nc2NC(=O)CCN3CCCCC3
Canonical_SMILES	O=C(Nc1n[nH]c2c1cccn2)CCN1CCCCC1
InChI	1/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)/f/h16-17H
InChI_3D	1S/C14H19N5O/c20-12(6-10-19-8-2-1-3-9-19)16-14-11-5-4-7-15-13(11)17-18-14/h4-5,7H,1-3,6,8-10H2,(H2,15,16,17,18,20)
AuxInfo	1/1/N:8,9,10,1,2,13,3,11,12,14,4,7,5,6,15,19,17,16,18,20/E:(2,3)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;s8;s8;s9;s10;s7;s13;d3s5;d6;s5s16;s11s12s14;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;5.5295,6.235,0;4.5507,6.03,0;6.2008,5.4938,0;4.24,5.074,0;5.8901,4.5378,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.9082,4.3231,0;3.0029,1.262,0;4.6501,.7268,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9532,6.5004,0;5.3426,6.6988,0;4.5342,6.5297,0;4.0556,6.1001,0;6.6424,5.2595,0;6.5078,5.8884,0;3.799,5.3096,0;3.9306,4.6812,0;5.9095,4.0382,0;6.3854,4.4692,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	CHEMBL5185422_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p0_t0.sdf