CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185422_p7_t0 (2527206)

Formula C₁₄H₂₀N₅O

MW 274.35

InChIKey STOKSOGOBDVDSS-UFUOGDBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.9975

PSA 75.11

MR 82.7031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.66083

PM7_Total_Energy_ev -3208.42793

PM7_Electronic_Energy_ev -22505.136

PM7_Dipole_Debye 18.25681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.132

PM7_LUMO_Energy_ev -3.816

PM7_COSMO_Area_square_ang 309.7

PM7_COSMO_Volue_cubic_ang 332.74

PM7_Electron_Affinity_ev 3.816

PM7_Ionization_Energy_ev 11.132

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -7.474

PM7_Electronigativity_ev 7.474

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 7.635412247129579

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

SMILES c1cc2c(nc1)[nH]nc2NC(=O)CC[NH+]3CCCCC3

Canonical_SMILES O=C(Nc1n[nH]c2c1cccn2)CC[NH+]1CCCCC1

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)/p+1/fC14H20N5O/h16-17,19H/q+1

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)/p+1

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:40nCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;4.3832,6.8989,0;3.7668,6.1115,0;5.3742,6.7645,0;4.1451,5.1802,0;5.7526,5.8332,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.1399,5.0363,0;3.0029,1.262,0;4.6501,.7268,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.5364,7.3749,0;3.9415,7.1332,0;3.4322,6.483,0;3.343,5.8461,0;5.863,6.8699,0;5.3548,7.2641,0;3.6561,5.0762,0;4.1616,4.6805,0;6.0893,5.4636,0;6.1755,6.0998,0;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;5.5823,4.8033,0;

Duplicates CHEMBL5185422_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p7_t0.sdf

Formula	C₁₄H₂₀N₅O
MW	274.35
InChIKey	STOKSOGOBDVDSS-UFUOGDBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.9975
PSA	75.11
MR	82.7031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.66083
PM7_Total_Energy_ev	-3208.42793
PM7_Electronic_Energy_ev	-22505.136
PM7_Dipole_Debye	18.25681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.132
PM7_LUMO_Energy_ev	-3.816
PM7_COSMO_Area_square_ang	309.7
PM7_COSMO_Volue_cubic_ang	332.74
PM7_Electron_Affinity_ev	3.816
PM7_Ionization_Energy_ev	11.132
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-7.474
PM7_Electronigativity_ev	7.474
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	7.635412247129579
OPENEYE_Name	3-piperidin-1-ium-1-yl-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide
SMILES	c1cc2c(nc1)[nH]nc2NC(=O)CC[NH+]3CCCCC3
Canonical_SMILES	O=C(Nc1n[nH]c2c1cccn2)CC[NH+]1CCCCC1
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)/p+1/fC14H20N5O/h16-17,19H/q+1
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)/p+1
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:40nCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;4.3832,6.8989,0;3.7668,6.1115,0;5.3742,6.7645,0;4.1451,5.1802,0;5.7526,5.8332,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.1399,5.0363,0;3.0029,1.262,0;4.6501,.7268,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.5364,7.3749,0;3.9415,7.1332,0;3.4322,6.483,0;3.343,5.8461,0;5.863,6.8699,0;5.3548,7.2641,0;3.6561,5.0762,0;4.1616,4.6805,0;6.0893,5.4636,0;6.1755,6.0998,0;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;5.5823,4.8033,0;
Duplicates	CHEMBL5185422_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185422_p7_t0.sdf