CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107219_s0_p0 (7682)

Formula C₁₂H₂₄N₄O₃

MW 272.35

InChIKey GTJUPOATNZSNPH-NMHRWYTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP 1.0604

PSA 121.68

MR 70.7683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.71603

PM7_Total_Energy_ev -3428.77712

PM7_Electronic_Energy_ev -25519.54963

PM7_Dipole_Debye 4.44949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 292.04

PM7_COSMO_Volue_cubic_ang 351.92

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 9.85

PM7_Global_Hardness_ev 4.925

PM7_Global_Softness_ev 0.20304568527918782

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.23125

PM7_Electrophilicity_ev 2.125865583756345

OPENEYE_Name 2-[[[(3~{S})-3-amino-3-(4-aminocyclohexyl)propanoyl]amino]-methyl-amino]acetic acid

SMILES C(=O)(CC(C1CCC(CC1)N)N)NN(C)CC(=O)O

Canonical_SMILES N[C@H]([C@@H]1CC[C@@H](CC1)N)CC(=O)NN(CC(=O)O)C

InChI 1/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/f/h15,18H

InChI_3D 1S/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m0/s1

AuxInfo 1/1/N:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,18,19/E:(2,3)(4,5)(18,19)/F:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,19,18/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;;s1;s2;s7s10;s8;s12;s1;s9s11s15;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s19;/rC:1.9261,-2.3,0;2.8673,-4.7727,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.5381,-2.7213,0;1.2841,-1.5333,0;3.2102,-3.8333,0;.642,-.7667,0;1.1275,3.3488,0;-.1246,-1.4087,0;2.9111,-2.1273,0;3.5532,-2.894,0;1.5832,-3.2394,0;1.8823,-4.9454,0;3.5093,-5.5394,0;-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;-.3221,2.3928,0;4.4518,-2.2288,0;4.6245,-3.2138,0;5.0306,-2.6349,0;.9008,-1.8544,0;1.6674,-1.2123,0;2.7406,-3.6619,0;3.6799,-4.0048,0;1.0254,-.4456,0;.9574,3.8189,0;1.6197,3.261,0;-.5943,-1.2372,0;-.0383,-1.9012,0;3.0826,-1.6576,0;3.3379,-6.009,0;

Duplicates CHEMBL107219_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p0.sdf

Formula	C₁₂H₂₄N₄O₃
MW	272.35
InChIKey	GTJUPOATNZSNPH-NMHRWYTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	1.0604
PSA	121.68
MR	70.7683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.71603
PM7_Total_Energy_ev	-3428.77712
PM7_Electronic_Energy_ev	-25519.54963
PM7_Dipole_Debye	4.44949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	292.04
PM7_COSMO_Volue_cubic_ang	351.92
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	9.85
PM7_Global_Hardness_ev	4.925
PM7_Global_Softness_ev	0.20304568527918782
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.23125
PM7_Electrophilicity_ev	2.125865583756345
OPENEYE_Name	2-[[[(3~{S})-3-amino-3-(4-aminocyclohexyl)propanoyl]amino]-methyl-amino]acetic acid
SMILES	C(=O)(CC(C1CCC(CC1)N)N)NN(C)CC(=O)O
Canonical_SMILES	N[C@H]([C@@H]1CC[C@@H](CC1)N)CC(=O)NN(CC(=O)O)C
InChI	1/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/f/h15,18H
InChI_3D	1S/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-2-4-9(13)5-3-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m0/s1
AuxInfo	1/1/N:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,18,19/E:(2,3)(4,5)(18,19)/F:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,19,18/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;;s1;s2;s7s10;s8;s12;s1;s9s11s15;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s19;/rC:1.9261,-2.3,0;2.8673,-4.7727,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.5381,-2.7213,0;1.2841,-1.5333,0;3.2102,-3.8333,0;.642,-.7667,0;1.1275,3.3488,0;-.1246,-1.4087,0;2.9111,-2.1273,0;3.5532,-2.894,0;1.5832,-3.2394,0;1.8823,-4.9454,0;3.5093,-5.5394,0;-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;-.3221,2.3928,0;4.4518,-2.2288,0;4.6245,-3.2138,0;5.0306,-2.6349,0;.9008,-1.8544,0;1.6674,-1.2123,0;2.7406,-3.6619,0;3.6799,-4.0048,0;1.0254,-.4456,0;.9574,3.8189,0;1.6197,3.261,0;-.5943,-1.2372,0;-.0383,-1.9012,0;3.0826,-1.6576,0;3.3379,-6.009,0;
Duplicates	CHEMBL107219_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107219_s0_p0.sdf