CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188225_p7_t0 (2530184)

Formula C₁₆H₂₃N₂O₂

MW 275.37

InChIKey DZEDXSLGKLJTKG-YTLWCGFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.8116

PSA 53.77

MR 83.7469

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.39524

PM7_Total_Energy_ev -3231.10335

PM7_Electronic_Energy_ev -22997.75158

PM7_Dipole_Debye 7.97387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 324.53

PM7_COSMO_Volue_cubic_ang 356.68

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 7.666976437954342

OPENEYE_Name (~{E})-3-[1-(p-tolylmethyl)piperidin-1-ium-4-yl]prop-2-enehydroxamic acid

SMILES c1cc(ccc1C)C[NH+]2CCC(CC2)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/[C@@H]1CC[N@@H+](CC1)Cc1ccc(cc1)C

InChI 1/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/p+1/fC16H23N2O2/h17-18H/q+1

InChI_3D 1S/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/p+1/b7-6+

AuxInfo 1/1/N:15,1,2,3,4,8,7,10,11,12,13,16,5,14,6,9,18,17,19,20/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s6;s12s13s16;s9;d9;s18;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s20;s17;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-3.0671,5.6511,0;-1.7718,4.1135,0;.7807,-2.281,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.7114,6.4158,0;-1.1275,3.3488,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;.2882,-2.3674,0;1.6161,-1.2553,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.0938,6.0937,0;-3.329,6.738,0;-4.0335,6.7982,0;-1.5099,3.0266,0;-.7451,3.6709,0;.5873,-4.0734,0;1.5504,-5.2234,0;.3221,2.3928,0;

Duplicates CHEMBL5188225_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p7_t0.sdf

Formula	C₁₆H₂₃N₂O₂
MW	275.37
InChIKey	DZEDXSLGKLJTKG-YTLWCGFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.8116
PSA	53.77
MR	83.7469
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.39524
PM7_Total_Energy_ev	-3231.10335
PM7_Electronic_Energy_ev	-22997.75158
PM7_Dipole_Debye	7.97387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	324.53
PM7_COSMO_Volue_cubic_ang	356.68
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	7.666976437954342
OPENEYE_Name	(~{E})-3-[1-(p-tolylmethyl)piperidin-1-ium-4-yl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1C)C[NH+]2CCC(CC2)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/[C@@H]1CC[N@@H+](CC1)Cc1ccc(cc1)C
InChI	1/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/p+1/fC16H23N2O2/h17-18H/q+1
InChI_3D	1S/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/p+1/b7-6+
AuxInfo	1/1/N:15,1,2,3,4,8,7,10,11,12,13,16,5,14,6,9,18,17,19,20/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s6;s12s13s16;s9;d9;s18;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s20;s17;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-3.0671,5.6511,0;-1.7718,4.1135,0;.7807,-2.281,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.7114,6.4158,0;-1.1275,3.3488,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;.2882,-2.3674,0;1.6161,-1.2553,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.0938,6.0937,0;-3.329,6.738,0;-4.0335,6.7982,0;-1.5099,3.0266,0;-.7451,3.6709,0;.5873,-4.0734,0;1.5504,-5.2234,0;.3221,2.3928,0;
Duplicates	CHEMBL5188225_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p7_t0.sdf