CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194493_p0_t1 (2537105)

Formula C₁₇H₂₁N₃O₄

MW 331.37

InChIKey KTHAEACPEWOWBX-XRSYFMPXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.511

PSA 80.92

MR 93.2304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.91719

PM7_Total_Energy_ev -4108.90704

PM7_Electronic_Energy_ev -31559.63148

PM7_Dipole_Debye 17.54396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.934

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 336.4

PM7_COSMO_Volue_cubic_ang 384.36

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 5.934

PM7_Energy_Gap_ev 4.816

PM7_Global_Hardness_ev 2.408

PM7_Global_Softness_ev 0.4152823920265781

PM7_Chemical_Potential_ev -3.526

PM7_Electronigativity_ev 3.526

PM7_Back_Donation_Energy_ev -0.602

PM7_Electrophilicity_ev 2.5815357142857143

OPENEYE_Name 3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)n4c(c[nH]c4=O)[O-]

Canonical_SMILES Oc1c[nH]c(=O)n1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,8,12-13,21H,3-4,7,9-11H2,(H,18,22)/f/h21h,18-19H

InChI_3D 1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,8,12-13,21H,3-4,7,9-11H2,(H,18,22)/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,10,11,3,4,12,7,13,17,14,15,16,5,6,8,9,18,20,19,21,22,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;s10;;;s11s13;s14;s16;s7s9;s8s9s15;s12s13s17;s8;d9;s5s14;s6s16;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;4.1968,.5705,0;3.3114,.1056,0;3.0341,1.7012,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;4.0253,1.5571,0;2.5912,.7997,0;0,2.0104,0;3.1701,-.8844,0;2.568,2.586,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.6453,.3496,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.374,1.9155,0;.3221,2.3928,0;

Duplicates CHEMBL5194493_p0_t1;CHEMBL5194493_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t1.sdf

Formula	C₁₇H₂₁N₃O₄
MW	331.37
InChIKey	KTHAEACPEWOWBX-XRSYFMPXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.511
PSA	80.92
MR	93.2304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.91719
PM7_Total_Energy_ev	-4108.90704
PM7_Electronic_Energy_ev	-31559.63148
PM7_Dipole_Debye	17.54396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.934
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	336.4
PM7_COSMO_Volue_cubic_ang	384.36
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	5.934
PM7_Energy_Gap_ev	4.816
PM7_Global_Hardness_ev	2.408
PM7_Global_Softness_ev	0.4152823920265781
PM7_Chemical_Potential_ev	-3.526
PM7_Electronigativity_ev	3.526
PM7_Back_Donation_Energy_ev	-0.602
PM7_Electrophilicity_ev	2.5815357142857143
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)n4c(c[nH]c4=O)[O-]
Canonical_SMILES	Oc1c[nH]c(=O)n1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,8,12-13,21H,3-4,7,9-11H2,(H,18,22)/f/h21h,18-19H
InChI_3D	1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,8,12-13,21H,3-4,7,9-11H2,(H,18,22)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,10,11,3,4,12,7,13,17,14,15,16,5,6,8,9,18,20,19,21,22,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;s10;;;s11s13;s14;s16;s7s9;s8s9s15;s12s13s17;s8;d9;s5s14;s6s16;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;4.1968,.5705,0;3.3114,.1056,0;3.0341,1.7012,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;4.0253,1.5571,0;2.5912,.7997,0;0,2.0104,0;3.1701,-.8844,0;2.568,2.586,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.6453,.3496,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.374,1.9155,0;.3221,2.3928,0;
Duplicates	CHEMBL5194493_p0_t1;CHEMBL5194493_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t1.sdf