CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112146_s0_p7 (13288)

Formula C₁₁H₁₃ClN₃O

MW 238.7

InChIKey AMYOQMHIXYZRGA-UKABOWLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.8583

PSA 81.14

MR 63.7945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.02022

PM7_Total_Energy_ev -2640.44763

PM7_Electronic_Energy_ev -16120.0023

PM7_Dipole_Debye 17.13606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.009

PM7_LUMO_Energy_ev -4.775

PM7_COSMO_Area_square_ang 257.07

PM7_COSMO_Volue_cubic_ang 276.35

PM7_Electron_Affinity_ev 4.775

PM7_Ionization_Energy_ev 12.009

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -8.392

PM7_Electronigativity_ev 8.392

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 9.735369643350843

OPENEYE_Name [amino-[[(1~{R},2~{R})-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methylene]ammonium

SMILES c1ccc(c(c1)C2CC2C(=O)NC(=[NH2+])N)Cl

Canonical_SMILES NC(=[NH2])NC(=O)[C@@H]1C[C@H]1c1ccccc1Cl

InChI 1/C11H12ClN3O/c12-9-4-2-1-3-6(9)7-5-8(7)10(16)15-11(13)14/h1-4,7-8H,5H2,(H4,13,14,15,16)/p+1/fC11H13ClN3O/h15H,13-14H2/q+1

InChI_3D 1S/C11H13ClN3O/c12-9-4-2-1-3-6(9)7-5-8(7)10(16)15-11(13)14/h1-4,7-8H,5,13-14H2,(H,15,16)/t7-,8+/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,10,11,6,7,8,16,12,13,14,15/E:(13,14)/F:m/E:m/rA:29cCCCCCCCCCCCN+NNOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;s7s9s10;d8;s8;s7s8;d7;s6;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s13;s14;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.541,.7258,0;6.273,.7226,0;3.3708,2.5447,0;2.3856,2.3732,0;3.0271,1.6036,0;7.14,1.2209,0;6.2712,-.2774,0;5.4079,1.2242,0;4.5391,-.2742,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3717,3.0447,0;3.8631,2.4571,0;2.2158,2.8435,0;2.7047,1.2214,0;7.5725,.9701,0;5.8377,-.5266,0;6.7037,-.5283,0;5.4089,1.7242,0;7.1409,1.7209,0;

Duplicates CHEMBL112146_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p7.sdf

Formula	C₁₁H₁₃ClN₃O
MW	238.7
InChIKey	AMYOQMHIXYZRGA-UKABOWLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.8583
PSA	81.14
MR	63.7945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.02022
PM7_Total_Energy_ev	-2640.44763
PM7_Electronic_Energy_ev	-16120.0023
PM7_Dipole_Debye	17.13606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.009
PM7_LUMO_Energy_ev	-4.775
PM7_COSMO_Area_square_ang	257.07
PM7_COSMO_Volue_cubic_ang	276.35
PM7_Electron_Affinity_ev	4.775
PM7_Ionization_Energy_ev	12.009
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-8.392
PM7_Electronigativity_ev	8.392
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	9.735369643350843
OPENEYE_Name	[amino-[[(1~{R},2~{R})-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methylene]ammonium
SMILES	c1ccc(c(c1)C2CC2C(=O)NC(=[NH2+])N)Cl
Canonical_SMILES	NC(=[NH2])NC(=O)[C@@H]1C[C@H]1c1ccccc1Cl
InChI	1/C11H12ClN3O/c12-9-4-2-1-3-6(9)7-5-8(7)10(16)15-11(13)14/h1-4,7-8H,5H2,(H4,13,14,15,16)/p+1/fC11H13ClN3O/h15H,13-14H2/q+1
InChI_3D	1S/C11H13ClN3O/c12-9-4-2-1-3-6(9)7-5-8(7)10(16)15-11(13)14/h1-4,7-8H,5,13-14H2,(H,15,16)/t7-,8+/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,10,11,6,7,8,16,12,13,14,15/E:(13,14)/F:m/E:m/rA:29cCCCCCCCCCCCN+NNOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;s7s9s10;d8;s8;s7s8;d7;s6;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s13;s14;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.541,.7258,0;6.273,.7226,0;3.3708,2.5447,0;2.3856,2.3732,0;3.0271,1.6036,0;7.14,1.2209,0;6.2712,-.2774,0;5.4079,1.2242,0;4.5391,-.2742,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3717,3.0447,0;3.8631,2.4571,0;2.2158,2.8435,0;2.7047,1.2214,0;7.5725,.9701,0;5.8377,-.5266,0;6.7037,-.5283,0;5.4089,1.7242,0;7.1409,1.7209,0;
Duplicates	CHEMBL112146_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p7.sdf