CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101999_s0_p7 (2153)

Formula C₉H₁₈N₃O₂

MW 200.26

InChIKey VWIKYYSVWWGXTK-RXUMTDAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP -0.3575

PSA 94.2

MR 60.3643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.51317

PM7_Total_Energy_ev -2491.42893

PM7_Electronic_Energy_ev -15568.79301

PM7_Dipole_Debye 10.55051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.298

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 234.41

PM7_COSMO_Volue_cubic_ang 251.34

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 12.298

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -8.1245

PM7_Electronigativity_ev 8.1245

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 7.90793102312208

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(3~{R})-1-(1-azaniumylideneethyl)pyrrolidin-3-yl]propanoate

SMILES C(=[NH2+])(C)N1CCC(C1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](C[C@H]1CCN(C1)C(=[NH2])C)[NH3+]

InChI 1/C9H17N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8,10H,2-5,11H2,1H3,(H,13,14)/p+1/fC9H18N3O2/h10-11H/q+1

InChI_3D 1S/C9H18N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8H,2-5,10-11H2,1H3,(H,13,14)/p+1/t7-,8+/m1/s1

AuxInfo 1/1/N:7,3,4,8,5,1,6,9,2,10,12,11,13,14/E:(13,14)/F:m/E:m/rA:32cCCCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1;s6;s2s8;d1;s1s4s5;s9;d2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s10;s12;s12;s10;s12;/rC:.4993,2.5426,0;3.481,-1.5539,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3645,3.0439,0;2.7127,-.3666,0;3.6905,-.5761,0;-.3675,3.0413,0;.5008,1.5426,0;4.6683,-.7856,0;2.5294,-1.8614,0;4.2231,-2.2242,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;-.8001,2.7906,0;4.773,-.2967,0;4.5636,-1.2745,0;-.3683,3.5413,0;5.1572,-.8903,0;

Duplicates CHEMBL101999_s0_p7;CHEMBL102053_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p7.sdf

Formula	C₉H₁₈N₃O₂
MW	200.26
InChIKey	VWIKYYSVWWGXTK-RXUMTDAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	-0.3575
PSA	94.2
MR	60.3643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.51317
PM7_Total_Energy_ev	-2491.42893
PM7_Electronic_Energy_ev	-15568.79301
PM7_Dipole_Debye	10.55051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.298
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	234.41
PM7_COSMO_Volue_cubic_ang	251.34
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	12.298
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-8.1245
PM7_Electronigativity_ev	8.1245
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	7.90793102312208
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(3~{R})-1-(1-azaniumylideneethyl)pyrrolidin-3-yl]propanoate
SMILES	C(=[NH2+])(C)N1CCC(C1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](C[C@H]1CCN(C1)C(=[NH2])C)[NH3+]
InChI	1/C9H17N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8,10H,2-5,11H2,1H3,(H,13,14)/p+1/fC9H18N3O2/h10-11H/q+1
InChI_3D	1S/C9H18N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8H,2-5,10-11H2,1H3,(H,13,14)/p+1/t7-,8+/m1/s1
AuxInfo	1/1/N:7,3,4,8,5,1,6,9,2,10,12,11,13,14/E:(13,14)/F:m/E:m/rA:32cCCCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1;s6;s2s8;d1;s1s4s5;s9;d2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s10;s12;s12;s10;s12;/rC:.4993,2.5426,0;3.481,-1.5539,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3645,3.0439,0;2.7127,-.3666,0;3.6905,-.5761,0;-.3675,3.0413,0;.5008,1.5426,0;4.6683,-.7856,0;2.5294,-1.8614,0;4.2231,-2.2242,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;-.8001,2.7906,0;4.773,-.2967,0;4.5636,-1.2745,0;-.3683,3.5413,0;5.1572,-.8903,0;
Duplicates	CHEMBL101999_s0_p7;CHEMBL102053_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p7.sdf