CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104536_s0_p0 (4720)

Formula C₁₁H₂₂N₄O₃

MW 258.32

InChIKey WRJXQDCOUZHSTB-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP 0.171

PSA 107.69

MR 69.9706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.52863

PM7_Total_Energy_ev -3278.47289

PM7_Electronic_Energy_ev -23449.70568

PM7_Dipole_Debye 6.31416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 280.55

PM7_COSMO_Volue_cubic_ang 329.8

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 1.8852679628064244

OPENEYE_Name 2-[[[(3~{S})-3-amino-3-[(3~{R})-3-piperidyl]propanoyl]amino]-methyl-amino]acetic acid

SMILES C(=O)(CC(C1CCCNC1)N)NN(C)CC(=O)O

Canonical_SMILES CN(CC(=O)O)NC(=O)C[C@@H]([C@@H]1CCCNC1)N

InChI 1/C11H22N4O3/c1-15(7-11(17)18)14-10(16)5-9(12)8-3-2-4-13-6-8/h8-9,13H,2-7,12H2,1H3,(H,14,16)(H,17,18)/f/h14,17H

InChI_3D 1S/C11H22N4O3/c1-15(7-11(17)18)14-10(16)5-9(12)8-3-2-4-13-6-8/h8-9,13H,2-7,12H2,1H3,(H,14,16)(H,17,18)/t8-,9+/m1/s1

AuxInfo 1/1/N:8,3,4,5,9,6,10,7,11,1,2,13,12,14,15,16,17,18/E:(17,18)/F:8,3,4,5,9,6,10,7,11,1,2,13,12,14,15,16,18,17/rA:40cCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;;s1;s2;s7s9;s5s6;s11;s1;s8s10s14;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s18;/rC:4.5612,1.1451,0;7.1732,.7238,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.232,3.1965,0;3.5762,.9724,0;6.5311,1.4905,0;2.5912,.7997,0;0,2.0104,0;2.7639,-.1853,0;4.9041,2.0845,0;5.8891,2.2572,0;5.2032,.3784,0;6.8302,-.2155,0;8.1581,.8965,0;-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;1.0376,.0273,0;5.7623,3.368,0;6.7017,3.0251,0;6.4035,3.6662,0;3.6625,.4799,0;3.4898,1.4649,0;6.1478,1.1695,0;6.9144,1.8115,0;2.5049,1.2922,0;0,2.5104,0;2.3806,-.5063,0;3.2336,-.3567,0;4.5831,2.4678,0;8.4792,.5132,0;

Duplicates CHEMBL104536_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104536_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104536_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104536_s0_p0.sdf

Formula	C₁₁H₂₂N₄O₃
MW	258.32
InChIKey	WRJXQDCOUZHSTB-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	0.171
PSA	107.69
MR	69.9706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.52863
PM7_Total_Energy_ev	-3278.47289
PM7_Electronic_Energy_ev	-23449.70568
PM7_Dipole_Debye	6.31416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	280.55
PM7_COSMO_Volue_cubic_ang	329.8
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	1.8852679628064244
OPENEYE_Name	2-[[[(3~{S})-3-amino-3-[(3~{R})-3-piperidyl]propanoyl]amino]-methyl-amino]acetic acid
SMILES	C(=O)(CC(C1CCCNC1)N)NN(C)CC(=O)O
Canonical_SMILES	CN(CC(=O)O)NC(=O)C[C@@H]([C@@H]1CCCNC1)N
InChI	1/C11H22N4O3/c1-15(7-11(17)18)14-10(16)5-9(12)8-3-2-4-13-6-8/h8-9,13H,2-7,12H2,1H3,(H,14,16)(H,17,18)/f/h14,17H
InChI_3D	1S/C11H22N4O3/c1-15(7-11(17)18)14-10(16)5-9(12)8-3-2-4-13-6-8/h8-9,13H,2-7,12H2,1H3,(H,14,16)(H,17,18)/t8-,9+/m1/s1
AuxInfo	1/1/N:8,3,4,5,9,6,10,7,11,1,2,13,12,14,15,16,17,18/E:(17,18)/F:8,3,4,5,9,6,10,7,11,1,2,13,12,14,15,16,18,17/rA:40cCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;;s1;s2;s7s9;s5s6;s11;s1;s8s10s14;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s18;/rC:4.5612,1.1451,0;7.1732,.7238,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.232,3.1965,0;3.5762,.9724,0;6.5311,1.4905,0;2.5912,.7997,0;0,2.0104,0;2.7639,-.1853,0;4.9041,2.0845,0;5.8891,2.2572,0;5.2032,.3784,0;6.8302,-.2155,0;8.1581,.8965,0;-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;1.0376,.0273,0;5.7623,3.368,0;6.7017,3.0251,0;6.4035,3.6662,0;3.6625,.4799,0;3.4898,1.4649,0;6.1478,1.1695,0;6.9144,1.8115,0;2.5049,1.2922,0;0,2.5104,0;2.3806,-.5063,0;3.2336,-.3567,0;4.5831,2.4678,0;8.4792,.5132,0;
Duplicates	CHEMBL104536_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104536_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104536_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104536_s0_p0.sdf