CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107863_p7 (8416)

Formula C₁₁H₂₃N₄O₃

MW 259.33

InChIKey YQLIJJJDBSUYMC-WOWOIMFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP -2.0198

PSA 124.92

MR 68.5147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.33403

PM7_Total_Energy_ev -3284.83883

PM7_Electronic_Energy_ev -24586.63826

PM7_Dipole_Debye 23.1891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 266.14

PM7_COSMO_Volue_cubic_ang 317.75

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -7.7915

PM7_Electronigativity_ev 7.7915

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 8.365367541683892

OPENEYE_Name 2-[[[2-[1,4-bis(azaniumyl)cyclohexyl]acetyl]amino]-methyl-amino]acetate

SMILES C(=O)(CC1(CCC(CC1)[NH3+])[NH3+])NN(C)CC(=O)[O-]

Canonical_SMILES [NH3+][C@@H]1CC[C@](CC1)([NH3+])CC(=O)NN(CC(=O)O)C

InChI 1/C11H22N4O3/c1-15(7-10(17)18)14-9(16)6-11(13)4-2-8(12)3-5-11/h8H,2-7,12-13H2,1H3,(H,14,16)(H,17,18)/p+1/fC11H23N4O3/h12-14H/q+1

InChI_3D 1S/C11H22N4O3/c1-15(7-10(17)18)14-9(16)6-11(13)4-2-8(12)3-5-11/h8H,2-7,12-13H2,1H3,(H,14,16)(H,17,18)/p+2/t8-,11-

AuxInfo 1/1/N:9,3,4,5,6,10,11,7,1,2,8,12,13,14,15,16,17,18/E:(2,3)(4,5)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;;s1s8;s2;s7;s8;s1;s9s11s14;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s12;s13;/rC:-1.7718,4.1135,0;-2.7202,6.5835,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.385,4.5272,0;-1.1275,3.3488,0;-3.0604,5.6431,0;1.1236,-1.3417,0;1.1275,3.3488,0;-2.7563,3.938,0;-3.4006,4.7027,0;-1.4316,5.0539,0;-1.7358,6.759,0;-3.3645,7.3482,0;-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;-4.2972,4.0349,0;-4.4728,5.0194,0;-4.8773,4.4394,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.5902,5.473,0;-3.5306,5.8132,0;.7402,-1.6627,0;1.4446,-1.725,0;.7451,3.6709,0;1.5099,3.0266,0;-2.9264,3.4678,0;1.5069,-1.0206,0;1.4497,3.7312,0;

Duplicates CHEMBL107863_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p7.sdf

Formula	C₁₁H₂₃N₄O₃
MW	259.33
InChIKey	YQLIJJJDBSUYMC-WOWOIMFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	-2.0198
PSA	124.92
MR	68.5147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.33403
PM7_Total_Energy_ev	-3284.83883
PM7_Electronic_Energy_ev	-24586.63826
PM7_Dipole_Debye	23.1891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	266.14
PM7_COSMO_Volue_cubic_ang	317.75
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-7.7915
PM7_Electronigativity_ev	7.7915
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	8.365367541683892
OPENEYE_Name	2-[[[2-[1,4-bis(azaniumyl)cyclohexyl]acetyl]amino]-methyl-amino]acetate
SMILES	C(=O)(CC1(CCC(CC1)[NH3+])[NH3+])NN(C)CC(=O)[O-]
Canonical_SMILES	[NH3+][C@@H]1CC[C@](CC1)([NH3+])CC(=O)NN(CC(=O)O)C
InChI	1/C11H22N4O3/c1-15(7-10(17)18)14-9(16)6-11(13)4-2-8(12)3-5-11/h8H,2-7,12-13H2,1H3,(H,14,16)(H,17,18)/p+1/fC11H23N4O3/h12-14H/q+1
InChI_3D	1S/C11H22N4O3/c1-15(7-10(17)18)14-9(16)6-11(13)4-2-8(12)3-5-11/h8H,2-7,12-13H2,1H3,(H,14,16)(H,17,18)/p+2/t8-,11-
AuxInfo	1/1/N:9,3,4,5,6,10,11,7,1,2,8,12,13,14,15,16,17,18/E:(2,3)(4,5)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;;s1s8;s2;s7;s8;s1;s9s11s14;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s12;s13;/rC:-1.7718,4.1135,0;-2.7202,6.5835,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.385,4.5272,0;-1.1275,3.3488,0;-3.0604,5.6431,0;1.1236,-1.3417,0;1.1275,3.3488,0;-2.7563,3.938,0;-3.4006,4.7027,0;-1.4316,5.0539,0;-1.7358,6.759,0;-3.3645,7.3482,0;-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;-4.2972,4.0349,0;-4.4728,5.0194,0;-4.8773,4.4394,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.5902,5.473,0;-3.5306,5.8132,0;.7402,-1.6627,0;1.4446,-1.725,0;.7451,3.6709,0;1.5099,3.0266,0;-2.9264,3.4678,0;1.5069,-1.0206,0;1.4497,3.7312,0;
Duplicates	CHEMBL107863_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p7.sdf