CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107863_p0 (8415)

Formula C₁₁H₂₂N₄O₃

MW 258.32

InChIKey YQLIJJJDBSUYMC-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 7

Unbranched_Chain 1

Chiral_Centers 0

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 -3.05

logP 0.8144

PSA 121.68

MR 65.9993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.97224

PM7_Total_Energy_ev -3278.88455

PM7_Electronic_Energy_ev -23215.73959

PM7_Dipole_Debye 6.62109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 281.78

PM7_COSMO_Volue_cubic_ang 327.56

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 9.801

PM7_Global_Hardness_ev 4.9005

PM7_Global_Softness_ev 0.2040608101214162

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.225125

PM7_Electrophilicity_ev 2.0409403377206408

OPENEYE_Name 2-[[[2-(1,4-diaminocyclohexyl)acetyl]amino]-methyl-amino]acetic acid

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

Canonical_SMILES N[C@@H]1CC[C@](CC1)(N)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)/f/h14,17H

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)/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:9,3,4,5,6,10,11,7,1,2,8,12,13,14,15,16,18,17/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.6161,-1.2553,0;.9521,-1.8113,0;.9574,3.8189,0;1.6197,3.261,0;-2.9264,3.4678,0;-3.1944,7.8184,0;

Duplicates CHEMBL107863_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p0.sdf

Formula	C₁₁H₂₂N₄O₃
MW	258.32
InChIKey	YQLIJJJDBSUYMC-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	7
Unbranched_Chain	1
Chiral_Centers	0
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	-3.05
logP	0.8144
PSA	121.68
MR	65.9993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.97224
PM7_Total_Energy_ev	-3278.88455
PM7_Electronic_Energy_ev	-23215.73959
PM7_Dipole_Debye	6.62109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	281.78
PM7_COSMO_Volue_cubic_ang	327.56
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	9.801
PM7_Global_Hardness_ev	4.9005
PM7_Global_Softness_ev	0.2040608101214162
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.225125
PM7_Electrophilicity_ev	2.0409403377206408
OPENEYE_Name	2-[[[2-(1,4-diaminocyclohexyl)acetyl]amino]-methyl-amino]acetic acid
SMILES	C(=O)(CC1(CCC(CC1)N)N)NN(C)CC(=O)O
Canonical_SMILES	N[C@@H]1CC[C@](CC1)(N)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)/f/h14,17H
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)/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:9,3,4,5,6,10,11,7,1,2,8,12,13,14,15,16,18,17/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.6161,-1.2553,0;.9521,-1.8113,0;.9574,3.8189,0;1.6197,3.261,0;-2.9264,3.4678,0;-3.1944,7.8184,0;
Duplicates	CHEMBL107863_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107863_p0.sdf