CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188225_p0_t1 (2530183)

Formula C₁₆H₂₃N₂O₂

MW 275.37

InChIKey GGNDBVSUGJUYSV-SBYPSYSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.4323

PSA 50.94

MR 85.4277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.05126

PM7_Total_Energy_ev -3230.33123

PM7_Electronic_Energy_ev -22858.14255

PM7_Dipole_Debye 9.34491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.074

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 325.64

PM7_COSMO_Volue_cubic_ang 361.96

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 12.074

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -8.0645

PM7_Electronigativity_ev 8.0645

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 8.11025816810076

OPENEYE_Name ~{N}-oxo-3-[1-(p-tolylmethyl)piperidin-1-ium-4-yl]propanamide

SMILES c1cc(ccc1C)C[NH+]2CCC(CC2)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CC[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/h2-5,14H,6-12H2,1H3/p+1/fC16H23N2O2/h18H/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/h2-5,14H,6-12H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,16,15,8,9,10,11,14,5,12,6,7,17,18,19,20/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8s9;s5;s6;s7;s12s15;s7;s10s11s14;d7;d17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/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;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.7114,6.4158,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;2.0647,-3.8144,0;4.0347,-3.469,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;

Duplicates CHEMBL5188225_p0_t1;CHEMBL5188225_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t1.sdf

Formula	C₁₆H₂₃N₂O₂
MW	275.37
InChIKey	GGNDBVSUGJUYSV-SBYPSYSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.4323
PSA	50.94
MR	85.4277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.05126
PM7_Total_Energy_ev	-3230.33123
PM7_Electronic_Energy_ev	-22858.14255
PM7_Dipole_Debye	9.34491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.074
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	325.64
PM7_COSMO_Volue_cubic_ang	361.96
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	12.074
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-8.0645
PM7_Electronigativity_ev	8.0645
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	8.11025816810076
OPENEYE_Name	~{N}-oxo-3-[1-(p-tolylmethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1cc(ccc1C)C[NH+]2CCC(CC2)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CC[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/h2-5,14H,6-12H2,1H3/p+1/fC16H23N2O2/h18H/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/h2-5,14H,6-12H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,16,15,8,9,10,11,14,5,12,6,7,17,18,19,20/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8s9;s5;s6;s7;s12s15;s7;s10s11s14;d7;d17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/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;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.7114,6.4158,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;2.0647,-3.8144,0;4.0347,-3.469,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;
Duplicates	CHEMBL5188225_p0_t1;CHEMBL5188225_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t1.sdf