CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100183_p0 (203)

Formula C₁₀H₁₉N₃O₂

MW 213.28

InChIKey IVWOENCQSRQYBB-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.4331

PSA 90.7

MR 58.4548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.10376

PM7_Total_Energy_ev -2634.32133

PM7_Electronic_Energy_ev -16869.1013

PM7_Dipole_Debye 2.90493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 257

PM7_COSMO_Volue_cubic_ang 274.44

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.939

PM7_Global_Hardness_ev 4.9695

PM7_Global_Softness_ev 0.20122748767481638

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.242375

PM7_Electrophilicity_ev 1.7349085672602877

OPENEYE_Name methyl (2~{S})-2-amino-2-[(1~{S},3~{S})-3-[(~{Z})-1-aminoethylideneamino]cyclopentyl]acetate

SMILES C(=NC1CCC(C1)C(C(=O)OC)N)(C)N

Canonical_SMILES COC(=O)[C@H]([C@H]1CC[C@@H](C1)/N=C(N)/C)N

InChI 1/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/f/h11H2

InChI_3D 1S/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:8,9,3,4,5,1,6,7,10,2,12,13,11,14,15/F:m/rA:34cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1;;s2s6;w1s7;s1;s10;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;/rC:-3.0303,1.134,0;1.6891,3.3321,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9252,2.1285,0;1.6908,5.0641,0;1.1882,2.4666,0;-2.2217,.5457,0;-3.9441,.7279,0;2.0537,1.9657,0;2.6891,3.3311,0;1.19,4.1986,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.428,2.0759,0;-3.4224,2.1811,0;-2.8726,2.6257,0;1.2581,5.3146,0;2.1236,4.8137,0;1.9413,5.4969,0;.7555,2.717,0;-3.9967,.2306,0;-4.3485,1.022,0;2.487,2.2153,0;2.0532,1.4657,0;

Duplicates CHEMBL100183_p0;CHEMBL100505_p0;CHEMBL101445_p0;CHEMBL319093_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.sdf

Formula	C₁₀H₁₉N₃O₂
MW	213.28
InChIKey	IVWOENCQSRQYBB-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.4331
PSA	90.7
MR	58.4548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.10376
PM7_Total_Energy_ev	-2634.32133
PM7_Electronic_Energy_ev	-16869.1013
PM7_Dipole_Debye	2.90493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	257
PM7_COSMO_Volue_cubic_ang	274.44
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.939
PM7_Global_Hardness_ev	4.9695
PM7_Global_Softness_ev	0.20122748767481638
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.242375
PM7_Electrophilicity_ev	1.7349085672602877
OPENEYE_Name	methyl (2~{S})-2-amino-2-[(1~{S},3~{S})-3-[(~{Z})-1-aminoethylideneamino]cyclopentyl]acetate
SMILES	C(=NC1CCC(C1)C(C(=O)OC)N)(C)N
Canonical_SMILES	COC(=O)[C@H]([C@H]1CC[C@@H](C1)/N=C(N)/C)N
InChI	1/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/f/h11H2
InChI_3D	1S/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:8,9,3,4,5,1,6,7,10,2,12,13,11,14,15/F:m/rA:34cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1;;s2s6;w1s7;s1;s10;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;/rC:-3.0303,1.134,0;1.6891,3.3321,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9252,2.1285,0;1.6908,5.0641,0;1.1882,2.4666,0;-2.2217,.5457,0;-3.9441,.7279,0;2.0537,1.9657,0;2.6891,3.3311,0;1.19,4.1986,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.428,2.0759,0;-3.4224,2.1811,0;-2.8726,2.6257,0;1.2581,5.3146,0;2.1236,4.8137,0;1.9413,5.4969,0;.7555,2.717,0;-3.9967,.2306,0;-4.3485,1.022,0;2.487,2.2153,0;2.0532,1.4657,0;
Duplicates	CHEMBL100183_p0;CHEMBL100505_p0;CHEMBL101445_p0;CHEMBL319093_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.sdf