CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190024_p7 (104120)

Formula C₁₄H₂₀ClN₄O₂

MW 311.79

InChIKey BPWATVWOHQZVRP-JRKWPLJBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.6522

PSA 122.06

MR 83.3387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.86483

PM7_Total_Energy_ev -3586.55463

PM7_Electronic_Energy_ev -26408.66367

PM7_Dipole_Debye 5.78008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.589

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 324.23

PM7_COSMO_Volue_cubic_ang 370.86

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 12.589

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -8.2765

PM7_Electronigativity_ev 8.2765

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 7.942081420289855

OPENEYE_Name (~{E})-[(4~{S})-5-amino-4-benzamido-5-oxo-pentyl]-(1-amino-2-chloro-ethylidene)ammonium

SMILES c1ccc(cc1)C(=O)NC(C(=O)N)CCC[NH+]=C(CCl)N

Canonical_SMILES ClC/C(=[NH]CCC[C@@H](C(=O)N)NC(=O)c1ccccc1)/N

InChI 1/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/p+1/fC14H20ClN4O2/h18-19H,16-17H2/q+1

InChI_3D 1S/C14H20ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11,18H,4,7-9,16H2,(H2,17,20)(H,19,21)/b18-12+/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,11,4,5,12,13,10,6,14,8,9,7,21,16,17,15,18,20,19/E:(2,3)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+NNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;;s11;s11;s9s12;w8s13;s8;s9;s7s14;d7;d9;s10;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.7321,8.0104,0;-1.866,4.5104,0;-.7321,9.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;.134,7.5104,0;-1.5981,7.5104,0;-2.366,5.3764,0;-.866,3.5104,0;.866,3.5104,0;-2.366,3.6444,0;-.7321,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2321,9.0104,0;-.2321,9.0104,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;.634,6.5104,0;-.366,6.5104,0;-.866,5.0104,0;-2.0311,7.7604,0;-1.5981,7.0104,0;-2.116,5.8094,0;-2.866,5.3764,0;-1.299,3.2604,0;.567,7.7604,0;

Duplicates ChEBI190024_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p7.sdf

Formula	C₁₄H₂₀ClN₄O₂
MW	311.79
InChIKey	BPWATVWOHQZVRP-JRKWPLJBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.6522
PSA	122.06
MR	83.3387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.86483
PM7_Total_Energy_ev	-3586.55463
PM7_Electronic_Energy_ev	-26408.66367
PM7_Dipole_Debye	5.78008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.589
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	324.23
PM7_COSMO_Volue_cubic_ang	370.86
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	12.589
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-8.2765
PM7_Electronigativity_ev	8.2765
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	7.942081420289855
OPENEYE_Name	(~{E})-[(4~{S})-5-amino-4-benzamido-5-oxo-pentyl]-(1-amino-2-chloro-ethylidene)ammonium
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N)CCC[NH+]=C(CCl)N
Canonical_SMILES	ClC/C(=[NH]CCC[C@@H](C(=O)N)NC(=O)c1ccccc1)/N
InChI	1/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/p+1/fC14H20ClN4O2/h18-19H,16-17H2/q+1
InChI_3D	1S/C14H20ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11,18H,4,7-9,16H2,(H2,17,20)(H,19,21)/b18-12+/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,11,4,5,12,13,10,6,14,8,9,7,21,16,17,15,18,20,19/E:(2,3)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+NNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;;s11;s11;s9s12;w8s13;s8;s9;s7s14;d7;d9;s10;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.7321,8.0104,0;-1.866,4.5104,0;-.7321,9.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;.134,7.5104,0;-1.5981,7.5104,0;-2.366,5.3764,0;-.866,3.5104,0;.866,3.5104,0;-2.366,3.6444,0;-.7321,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2321,9.0104,0;-.2321,9.0104,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;.634,6.5104,0;-.366,6.5104,0;-.866,5.0104,0;-2.0311,7.7604,0;-1.5981,7.0104,0;-2.116,5.8094,0;-2.866,5.3764,0;-1.299,3.2604,0;.567,7.7604,0;
Duplicates	ChEBI190024_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p7.sdf