CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185000_p0 (2526753)

Formula C₂₀H₂₅N₅O₃

MW 383.45

InChIKey HDBIRBUHIXXLDF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.10918

PSA 123.15

MR 106.049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.287

PM7_Total_Energy_ev -4610.20049

PM7_Electronic_Energy_ev -36589.18766

PM7_Dipole_Debye 1.46927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 419.36

PM7_COSMO_Volue_cubic_ang 477.9

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.5651805803837444

OPENEYE_Name methyl ~{N}-[4-[6-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-5-cyano-3-pyridyl]-2-pyridyl]carbamate

SMILES C(#N)c1cc(cnc1OCC(C)(CC(C)C)N)c2ccnc(c2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nccc(c1)c1cnc(c(c1)C#N)OC[C@](CC(C)C)(N)C

InChI 1/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/f/h25H

InChI_3D 1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/t20-/m0/s1

AuxInfo 1/1/N:13,14,15,16,2,5,3,4,17,1,6,18,19,8,7,9,10,11,12,20,21,24,22,23,25,26,28,27/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;;s1d3;s2d4;s3d6s8;s4;s7;;;;;;;;s13s14s17;s15s17s18;t1;s5d10;s6d11;s20;s10s12;d12;s11s18;s12s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s24;s25;/rC:-1.7372,-2.9988,0;-.8675,.4975,0;-.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;.8698,-1.5039,0;-.8697,-2.5013,0;;0,-1,0;.8675,1.5027,0;.0001,-3.0052,0;2.5995,1.4976,0;3.9548,-5.1566,0;4.3148,-6.5242,0;2.2272,-4.1489,0;4.3316,1.4925,0;2.5872,-5.5166,0;.8595,-4.509,0;3.451,-6.0204,0;1.7234,-5.0128,0;-2.6046,-3.4963,0;0,2.0104,0;.8743,-2.509,0;1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0043,-4.0051,0;3.467,1.995,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3024,-1.2532,0;3.5229,-4.9047,0;4.3867,-5.4085,0;4.2067,-4.7247,0;4.5667,-6.0923,0;4.0629,-6.9561,0;4.7467,-6.7761,0;1.7952,-3.897,0;2.6591,-4.4008,0;2.4791,-3.717,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.1991,-6.4523,0;1.4676,-6.3107,0;.7195,-5.8744,0;1.7365,2.5001,0;

Duplicates CHEMBL5185000_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p0.sdf

Formula	C₂₀H₂₅N₅O₃
MW	383.45
InChIKey	HDBIRBUHIXXLDF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.10918
PSA	123.15
MR	106.049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.287
PM7_Total_Energy_ev	-4610.20049
PM7_Electronic_Energy_ev	-36589.18766
PM7_Dipole_Debye	1.46927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	419.36
PM7_COSMO_Volue_cubic_ang	477.9
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.5651805803837444
OPENEYE_Name	methyl ~{N}-[4-[6-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-5-cyano-3-pyridyl]-2-pyridyl]carbamate
SMILES	C(#N)c1cc(cnc1OCC(C)(CC(C)C)N)c2ccnc(c2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1cnc(c(c1)C#N)OC[C@](CC(C)C)(N)C
InChI	1/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/f/h25H
InChI_3D	1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/t20-/m0/s1
AuxInfo	1/1/N:13,14,15,16,2,5,3,4,17,1,6,18,19,8,7,9,10,11,12,20,21,24,22,23,25,26,28,27/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;;s1d3;s2d4;s3d6s8;s4;s7;;;;;;;;s13s14s17;s15s17s18;t1;s5d10;s6d11;s20;s10s12;d12;s11s18;s12s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s24;s25;/rC:-1.7372,-2.9988,0;-.8675,.4975,0;-.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;.8698,-1.5039,0;-.8697,-2.5013,0;;0,-1,0;.8675,1.5027,0;.0001,-3.0052,0;2.5995,1.4976,0;3.9548,-5.1566,0;4.3148,-6.5242,0;2.2272,-4.1489,0;4.3316,1.4925,0;2.5872,-5.5166,0;.8595,-4.509,0;3.451,-6.0204,0;1.7234,-5.0128,0;-2.6046,-3.4963,0;0,2.0104,0;.8743,-2.509,0;1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0043,-4.0051,0;3.467,1.995,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3024,-1.2532,0;3.5229,-4.9047,0;4.3867,-5.4085,0;4.2067,-4.7247,0;4.5667,-6.0923,0;4.0629,-6.9561,0;4.7467,-6.7761,0;1.7952,-3.897,0;2.6591,-4.4008,0;2.4791,-3.717,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.1991,-6.4523,0;1.4676,-6.3107,0;.7195,-5.8744,0;1.7365,2.5001,0;
Duplicates	CHEMBL5185000_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p0.sdf