CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193012_p7 (2535467)

Formula C₁₉H₂₆N₃O₂

MW 328.43

InChIKey NTUDYGKBBUSAQU-WFYKCSDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.8154

PSA 78.86

MR 98.4778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.32862

PM7_Total_Energy_ev -3827.47447

PM7_Electronic_Energy_ev -29050.00595

PM7_Dipole_Debye 29.711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 384.22

PM7_COSMO_Volue_cubic_ang 421.67

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -7.339

PM7_Electronigativity_ev 7.339

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 7.470308044382802

OPENEYE_Name [(1~{S})-1-[[4-(2-acetamido-4-pyridyl)phenoxy]methyl]-3-methyl-butyl]ammonium

SMILES c1cc(ccc1c2ccnc(c2)NC(=O)C)OCC(CC(C)C)[NH3+]

Canonical_SMILES CC(C[C@@H](COc1ccc(cc1)c1ccnc(c1)NC(=O)C)[NH3+])C

InChI 1/C19H25N3O2/c1-13(2)10-17(20)12-24-18-6-4-15(5-7-18)16-8-9-21-19(11-16)22-14(3)23/h4-9,11,13,17H,10,12,20H2,1-3H3,(H,21,22,23)/p+1/fC19H26N3O2/h20,22H/q+1

InChI_3D 1S/C19H25N3O2/c1-13(2)10-17(20)12-24-18-6-4-15(5-7-18)16-8-9-21-19(11-16)22-14(3)23/h4-9,11,13,17H,10,12,20H2,1-3H3,(H,21,22,23)/p+1/t17-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,4,5,7,16,6,17,18,12,8,9,19,10,11,21,20,22,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6s8;s3d4;s6;;s12;;;;;s14s15s16;s16s17;s7d11;s19;s11s12;d12;s10s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;s21;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;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;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.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;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.6651,-6.1264,0;.799,-5.6264,0;2.1673,1.7489,0;.9821,-6.3094,0;

Duplicates CHEMBL5193012_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193012_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193012_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193012_p7.sdf

Formula	C₁₉H₂₆N₃O₂
MW	328.43
InChIKey	NTUDYGKBBUSAQU-WFYKCSDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.8154
PSA	78.86
MR	98.4778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.32862
PM7_Total_Energy_ev	-3827.47447
PM7_Electronic_Energy_ev	-29050.00595
PM7_Dipole_Debye	29.711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	384.22
PM7_COSMO_Volue_cubic_ang	421.67
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-7.339
PM7_Electronigativity_ev	7.339
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	7.470308044382802
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)phenoxy]methyl]-3-methyl-butyl]ammonium
SMILES	c1cc(ccc1c2ccnc(c2)NC(=O)C)OCC(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@@H](COc1ccc(cc1)c1ccnc(c1)NC(=O)C)[NH3+])C
InChI	1/C19H25N3O2/c1-13(2)10-17(20)12-24-18-6-4-15(5-7-18)16-8-9-21-19(11-16)22-14(3)23/h4-9,11,13,17H,10,12,20H2,1-3H3,(H,21,22,23)/p+1/fC19H26N3O2/h20,22H/q+1
InChI_3D	1S/C19H25N3O2/c1-13(2)10-17(20)12-24-18-6-4-15(5-7-18)16-8-9-21-19(11-16)22-14(3)23/h4-9,11,13,17H,10,12,20H2,1-3H3,(H,21,22,23)/p+1/t17-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,4,5,7,16,6,17,18,12,8,9,19,10,11,21,20,22,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6s8;s3d4;s6;;s12;;;;;s14s15s16;s16s17;s7d11;s19;s11s12;d12;s10s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;s21;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;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;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.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;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.6651,-6.1264,0;.799,-5.6264,0;2.1673,1.7489,0;.9821,-6.3094,0;
Duplicates	CHEMBL5193012_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193012_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193012_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193012_p7.sdf