CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111857_p0 (12947)

Formula C₁₂H₂₁N₃O₃

MW 255.32

InChIKey FNCJWVGYTHJBEJ-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.0834

PSA 104.45

MR 67.4926

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.16729

PM7_Total_Energy_ev -3202.69427

PM7_Electronic_Energy_ev -22153.08572

PM7_Dipole_Debye 5.04444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 292.61

PM7_COSMO_Volue_cubic_ang 322.39

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.4800800642543117

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1NCCC)NC(=O)C)N)C(=O)O

Canonical_SMILES CCCN[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O

InChI 1/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1

AuxInfo 1/1/N:10,9,11,12,5,1,4,2,7,6,8,3,13,15,14,17,16,18/E:(17,18)/F:10,9,11,12,5,1,4,2,7,6,8,3,13,15,14,17,18,16/rA:39cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;s10;s11;s7;s4s8;s6s12;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-3.1141,3.3693,0;-3.8789,2.725,0;-3.2346,1.9602,0;1.2132,2.441,0;-.6443,2.7752,0;-2.5903,1.1954,0;-.866,-1.5,0;.6803,3.8911,0;.866,-1.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-2.792,2.9869,0;-3.4363,3.7517,0;-2.7317,3.6914,0;-4.201,3.1074,0;-4.2613,2.4028,0;-3.617,1.6381,0;-2.8522,2.2824,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;-2.7604,.7252,0;.866,-2,0;

Duplicates CHEMBL111857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p0.sdf

Formula	C₁₂H₂₁N₃O₃
MW	255.32
InChIKey	FNCJWVGYTHJBEJ-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.0834
PSA	104.45
MR	67.4926
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.16729
PM7_Total_Energy_ev	-3202.69427
PM7_Electronic_Energy_ev	-22153.08572
PM7_Dipole_Debye	5.04444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	292.61
PM7_COSMO_Volue_cubic_ang	322.39
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.4800800642543117
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1NCCC)NC(=O)C)N)C(=O)O
Canonical_SMILES	CCCN[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI	1/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1
AuxInfo	1/1/N:10,9,11,12,5,1,4,2,7,6,8,3,13,15,14,17,16,18/E:(17,18)/F:10,9,11,12,5,1,4,2,7,6,8,3,13,15,14,17,18,16/rA:39cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;s10;s11;s7;s4s8;s6s12;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-3.1141,3.3693,0;-3.8789,2.725,0;-3.2346,1.9602,0;1.2132,2.441,0;-.6443,2.7752,0;-2.5903,1.1954,0;-.866,-1.5,0;.6803,3.8911,0;.866,-1.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-2.792,2.9869,0;-3.4363,3.7517,0;-2.7317,3.6914,0;-4.201,3.1074,0;-4.2613,2.4028,0;-3.617,1.6381,0;-2.8522,2.2824,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;-2.7604,.7252,0;.866,-2,0;
Duplicates	CHEMBL111857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p0.sdf