CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189920_p0 (2532063)

Formula C₂₁H₂₆N₄O₂

MW 366.46

InChIKey KYMVFHAFTDDWKW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.49428

PSA 101.03

MR 106.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.65007

PM7_Total_Energy_ev -4265.36586

PM7_Electronic_Energy_ev -34365.89907

PM7_Dipole_Debye 4.21081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 410.2

PM7_COSMO_Volue_cubic_ang 473.81

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 3.146649577663069

OPENEYE_Name ~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-cyano-phenyl]-2-pyridyl]acetamide

SMILES C(#N)c1cc(ccc1OCC(C)(CC(C)C)N)c2ccnc(c2)NC(=O)C

Canonical_SMILES N#Cc1cc(ccc1OC[C@](CC(C)C)(N)C)c1ccnc(c1)NC(=O)C

InChI 1/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1

AuxInfo 1/1/N:15,16,14,17,2,3,4,7,5,6,18,1,19,20,13,9,10,8,11,12,21,22,24,23,25,26,27/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s5;s2d5;s4d6s9;s3d8;s6;;s13;;;;;;s15s16s18;s17s18s19;t1;s7d12;s21;s12s13;d13;s11s19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;/rC:-1.735,-3.0001,0;.8675,-1.4975,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.8675,-2.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.5981,-3.7783,0;3.2321,-2.4123,0;2.5981,-5.5104,0;2.2321,-4.1444,0;.866,-4.5104,0;2.7321,-3.2783,0;1.7321,-5.0104,0;-2.6025,-3.4976,0;0,2.0104,0;1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.3481,-4.2114,0;3.8481,-3.3453,0;4.0311,-4.0283,0;3.6651,-2.6623,0;2.799,-2.1623,0;3.4821,-1.9793,0;2.8481,-5.0774,0;2.3481,-5.9434,0;3.0311,-5.7604,0;1.799,-3.8944,0;2.6651,-4.3944,0;.616,-4.9434,0;1.116,-4.0774,0;2.299,-3.0283,0;1.4821,-6.3094,0;.7321,-5.8764,0;2.1673,1.7489,0;

Duplicates CHEMBL5189920_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p0.sdf

Formula	C₂₁H₂₆N₄O₂
MW	366.46
InChIKey	KYMVFHAFTDDWKW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.49428
PSA	101.03
MR	106.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.65007
PM7_Total_Energy_ev	-4265.36586
PM7_Electronic_Energy_ev	-34365.89907
PM7_Dipole_Debye	4.21081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	410.2
PM7_COSMO_Volue_cubic_ang	473.81
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	3.146649577663069
OPENEYE_Name	~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-cyano-phenyl]-2-pyridyl]acetamide
SMILES	C(#N)c1cc(ccc1OCC(C)(CC(C)C)N)c2ccnc(c2)NC(=O)C
Canonical_SMILES	N#Cc1cc(ccc1OC[C@](CC(C)C)(N)C)c1ccnc(c1)NC(=O)C
InChI	1/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1
AuxInfo	1/1/N:15,16,14,17,2,3,4,7,5,6,18,1,19,20,13,9,10,8,11,12,21,22,24,23,25,26,27/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s5;s2d5;s4d6s9;s3d8;s6;;s13;;;;;;s15s16s18;s17s18s19;t1;s7d12;s21;s12s13;d13;s11s19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;/rC:-1.735,-3.0001,0;.8675,-1.4975,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.8675,-2.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.5981,-3.7783,0;3.2321,-2.4123,0;2.5981,-5.5104,0;2.2321,-4.1444,0;.866,-4.5104,0;2.7321,-3.2783,0;1.7321,-5.0104,0;-2.6025,-3.4976,0;0,2.0104,0;1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.3481,-4.2114,0;3.8481,-3.3453,0;4.0311,-4.0283,0;3.6651,-2.6623,0;2.799,-2.1623,0;3.4821,-1.9793,0;2.8481,-5.0774,0;2.3481,-5.9434,0;3.0311,-5.7604,0;1.799,-3.8944,0;2.6651,-4.3944,0;.616,-4.9434,0;1.116,-4.0774,0;2.299,-3.0283,0;1.4821,-6.3094,0;.7321,-5.8764,0;2.1673,1.7489,0;
Duplicates	CHEMBL5189920_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p0.sdf