CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186085_s0_p0 (2527913)

Formula C₁₉H₂₃N₃O₂

MW 325.41

InChIKey MYIXHTGQHJWWHY-AXPCQCINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.1587

PSA 88.2

MR 97.3018

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.61685

PM7_Total_Energy_ev -3792.72824

PM7_Electronic_Energy_ev -28831.66043

PM7_Dipole_Debye 6.46299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 364.03

PM7_COSMO_Volue_cubic_ang 411.17

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.775169550273797

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(4-carbamimidoylphenyl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)C(=N)N

Canonical_SMILES O=C(Nc1ccc(cc1)C(=N)N)COc1ccccc1C(C)(C)C

InChI 1/C19H23N3O2/c1-19(2,3)15-6-4-5-7-16(15)24-12-17(23)22-14-10-8-13(9-11-14)18(20)21/h4-11H,12H2,1-3H3,(H3,20,21)(H,22,23)/f/h20,22H,21H2

InChI_3D 1S/C19H23N3O2/c1-19(2,3)15-6-4-5-7-16(15)24-12-17(23)22-14-10-8-13(9-11-14)18(20)21/h4-11H,12H2,1-3H3,(H3,20,21)(H,22,23)

AuxInfo 1/1/N:15,16,17,1,2,5,8,3,4,6,7,18,9,11,10,12,14,13,19,20,21,22,23,24/E:(1,2,3)(8,9)(10,11)(20,21)/F:m/E:(1,2,3)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;;;;s14;s10s15s16s17;w13;s13;s11s14;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s21;s22;/rC:;-.8675,.4975,0;-4.342,6.2656,0;-3.4745,7.7681,0;.8675,.4975,0;-3.4715,5.763,0;-2.604,7.2655,0;-.8675,1.5027,0;-4.3391,7.2656,0;.8675,1.5027,0;-2.5981,6.2604,0;0,2.0104,0;-5.2052,7.7656,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-6.0712,7.2656,0;-5.2052,8.7656,0;-1.7321,5.7604,0;-2.5981,4.2604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-4.7754,6.0162,0;-3.4753,8.2681,0;1.3001,.2469,0;-3.473,5.263,0;-2.1717,7.5168,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-6.5042,7.5156,0;-4.7721,9.0156,0;-5.6382,9.0156,0;-1.299,6.0104,0;

Duplicates CHEMBL5186085_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p0.sdf

Formula	C₁₉H₂₃N₃O₂
MW	325.41
InChIKey	MYIXHTGQHJWWHY-AXPCQCINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.1587
PSA	88.2
MR	97.3018
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.61685
PM7_Total_Energy_ev	-3792.72824
PM7_Electronic_Energy_ev	-28831.66043
PM7_Dipole_Debye	6.46299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	364.03
PM7_COSMO_Volue_cubic_ang	411.17
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.775169550273797
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(4-carbamimidoylphenyl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)C(=N)N
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=N)N)COc1ccccc1C(C)(C)C
InChI	1/C19H23N3O2/c1-19(2,3)15-6-4-5-7-16(15)24-12-17(23)22-14-10-8-13(9-11-14)18(20)21/h4-11H,12H2,1-3H3,(H3,20,21)(H,22,23)/f/h20,22H,21H2
InChI_3D	1S/C19H23N3O2/c1-19(2,3)15-6-4-5-7-16(15)24-12-17(23)22-14-10-8-13(9-11-14)18(20)21/h4-11H,12H2,1-3H3,(H3,20,21)(H,22,23)
AuxInfo	1/1/N:15,16,17,1,2,5,8,3,4,6,7,18,9,11,10,12,14,13,19,20,21,22,23,24/E:(1,2,3)(8,9)(10,11)(20,21)/F:m/E:(1,2,3)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;;;;s14;s10s15s16s17;w13;s13;s11s14;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s21;s22;/rC:;-.8675,.4975,0;-4.342,6.2656,0;-3.4745,7.7681,0;.8675,.4975,0;-3.4715,5.763,0;-2.604,7.2655,0;-.8675,1.5027,0;-4.3391,7.2656,0;.8675,1.5027,0;-2.5981,6.2604,0;0,2.0104,0;-5.2052,7.7656,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-6.0712,7.2656,0;-5.2052,8.7656,0;-1.7321,5.7604,0;-2.5981,4.2604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-4.7754,6.0162,0;-3.4753,8.2681,0;1.3001,.2469,0;-3.473,5.263,0;-2.1717,7.5168,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-6.5042,7.5156,0;-4.7721,9.0156,0;-5.6382,9.0156,0;-1.299,6.0104,0;
Duplicates	CHEMBL5186085_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p0.sdf