CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188463_p7_t0 (2530450)

Formula C₁₅H₂₀ClN₂O₂

MW 295.79

InChIKey CEIJUVYDKUWFPZ-DFKSLQBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

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 2.77

logP 3.1566

PSA 53.77

MR 83.7909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.20034

PM7_Total_Energy_ev -3334.30708

PM7_Electronic_Energy_ev -22939.28997

PM7_Dipole_Debye 6.6453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.736

PM7_LUMO_Energy_ev -4.164

PM7_COSMO_Area_square_ang 324.89

PM7_COSMO_Volue_cubic_ang 358.85

PM7_Electron_Affinity_ev 4.164

PM7_Ionization_Energy_ev 11.736

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -7.95

PM7_Electronigativity_ev 7.95

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 8.346870047543582

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

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

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

InChI 1/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/p+1/fC15H20ClN2O2/h17-18H/q+1

InChI_3D 1S/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/p+1/b6-3+

AuxInfo 1/1/N:1,2,8,3,4,7,10,11,12,13,15,14,5,6,9,20,17,16,18,19/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s12s13s15;s9;d9;s17;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s19;s16;/rC:-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;-3.0671,5.6511,0;.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;;-1.1275,3.3488,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;-3.7114,6.4158,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;.5873,-4.0734,0;1.5504,-5.2234,0;.3221,2.3928,0;

Duplicates CHEMBL5188463_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p7_t0.sdf

Formula	C₁₅H₂₀ClN₂O₂
MW	295.79
InChIKey	CEIJUVYDKUWFPZ-DFKSLQBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
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	2.77
logP	3.1566
PSA	53.77
MR	83.7909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.20034
PM7_Total_Energy_ev	-3334.30708
PM7_Electronic_Energy_ev	-22939.28997
PM7_Dipole_Debye	6.6453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.736
PM7_LUMO_Energy_ev	-4.164
PM7_COSMO_Area_square_ang	324.89
PM7_COSMO_Volue_cubic_ang	358.85
PM7_Electron_Affinity_ev	4.164
PM7_Ionization_Energy_ev	11.736
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-7.95
PM7_Electronigativity_ev	7.95
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	8.346870047543582
OPENEYE_Name	(~{E})-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1C[NH+]2CCC(CC2)C=CC(=O)NO)Cl
Canonical_SMILES	ONC(=O)/C=C/[C@@H]1CC[N@@H+](CC1)Cc1ccc(cc1)Cl
InChI	1/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/p+1/fC15H20ClN2O2/h17-18H/q+1
InChI_3D	1S/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/p+1/b6-3+
AuxInfo	1/1/N:1,2,8,3,4,7,10,11,12,13,15,14,5,6,9,20,17,16,18,19/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s12s13s15;s9;d9;s17;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s19;s16;/rC:-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;-3.0671,5.6511,0;.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;;-1.1275,3.3488,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;-3.7114,6.4158,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;.5873,-4.0734,0;1.5504,-5.2234,0;.3221,2.3928,0;
Duplicates	CHEMBL5188463_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p7_t0.sdf