CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186085_s0_p7 (2527914)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey MYIXHTGQHJWWHY-ZNQCDVQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.3729

PSA 90.37

MR 98.2645

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.08476

PM7_Total_Energy_ev -3800.42558

PM7_Electronic_Energy_ev -29175.84214

PM7_Dipole_Debye 28.43803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev -4.678

PM7_COSMO_Area_square_ang 366.11

PM7_COSMO_Volue_cubic_ang 413.26

PM7_Electron_Affinity_ev 4.678

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 6.053

PM7_Global_Hardness_ev 3.0265

PM7_Global_Softness_ev 0.33041467041136624

PM7_Chemical_Potential_ev -7.7045

PM7_Electronigativity_ev 7.7045

PM7_Back_Donation_Energy_ev -0.756625

PM7_Electrophilicity_ev 9.806595118123244

OPENEYE_Name [amino-[4-[[2-(2-~{tert}-butylphenoxy)acetyl]amino]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)C(=[NH2+])N

Canonical_SMILES O=C(Nc1ccc(cc1)C(=[NH2])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)/p+1/fC19H24N3O2/h22H,20-21H2/q+1

InChI_3D 1S/C19H24N3O2/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,12,20-21H2,1-3H3,(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:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;;;;s14;s10s15s16s17;d13;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;s20;/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;-6.0712,6.7656,0;

Duplicates CHEMBL5186085_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p7.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	MYIXHTGQHJWWHY-ZNQCDVQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.3729
PSA	90.37
MR	98.2645
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.08476
PM7_Total_Energy_ev	-3800.42558
PM7_Electronic_Energy_ev	-29175.84214
PM7_Dipole_Debye	28.43803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	-4.678
PM7_COSMO_Area_square_ang	366.11
PM7_COSMO_Volue_cubic_ang	413.26
PM7_Electron_Affinity_ev	4.678
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	6.053
PM7_Global_Hardness_ev	3.0265
PM7_Global_Softness_ev	0.33041467041136624
PM7_Chemical_Potential_ev	-7.7045
PM7_Electronigativity_ev	7.7045
PM7_Back_Donation_Energy_ev	-0.756625
PM7_Electrophilicity_ev	9.806595118123244
OPENEYE_Name	[amino-[4-[[2-(2-~{tert}-butylphenoxy)acetyl]amino]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)C(=[NH2+])N
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=[NH2])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)/p+1/fC19H24N3O2/h22H,20-21H2/q+1
InChI_3D	1S/C19H24N3O2/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,12,20-21H2,1-3H3,(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:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;;;;s14;s10s15s16s17;d13;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;s20;/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;-6.0712,6.7656,0;
Duplicates	CHEMBL5186085_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186085_s0_p7.sdf