CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112146_s0_p0 (13287)

Formula C₁₁H₁₂ClN₃O

MW 237.69

InChIKey AMYOQMHIXYZRGA-LOSBXOPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.6441

PSA 78.97

MR 62.8318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.84176

PM7_Total_Energy_ev -2632.76611

PM7_Electronic_Energy_ev -16095.65212

PM7_Dipole_Debye 8.25197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 248.47

PM7_COSMO_Volue_cubic_ang 271.63

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.9105006700850717

OPENEYE_Name (1~{R},2~{R})-~{N}-carbamimidoyl-2-(2-chlorophenyl)cyclopropanecarboxamide

SMILES c1ccc(c(c1)C2CC2C(=O)NC(=N)N)Cl

Canonical_SMILES NC(=N)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)/f/h13,15H,14H2

InChI_3D 1S/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)/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/rA:28cCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;s7s9s10;w8;s8;s7s8;d7;s6;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.3765,4.0773,0;4.7058,5.1877,0;2.046,3.3138,0;2.3856,2.3732,0;3.0324,3.1383,0;4.0648,5.9551,0;5.691,5.3591,0;4.3617,4.2487,0;2.7355,4.8447,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.5534,3.2281,0;2.047,3.8138,0;2.7057,1.9891,0;3.4647,2.8871,0;4.2368,6.4246,0;6.0116,4.9754,0;5.8631,5.8286,0;4.6823,3.865,0;

Duplicates CHEMBL112146_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p0.sdf

Formula	C₁₁H₁₂ClN₃O
MW	237.69
InChIKey	AMYOQMHIXYZRGA-LOSBXOPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.6441
PSA	78.97
MR	62.8318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.84176
PM7_Total_Energy_ev	-2632.76611
PM7_Electronic_Energy_ev	-16095.65212
PM7_Dipole_Debye	8.25197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	248.47
PM7_COSMO_Volue_cubic_ang	271.63
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.9105006700850717
OPENEYE_Name	(1~{R},2~{R})-~{N}-carbamimidoyl-2-(2-chlorophenyl)cyclopropanecarboxamide
SMILES	c1ccc(c(c1)C2CC2C(=O)NC(=N)N)Cl
Canonical_SMILES	NC(=N)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)/f/h13,15H,14H2
InChI_3D	1S/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)/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/rA:28cCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;s7s9s10;w8;s8;s7s8;d7;s6;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.3765,4.0773,0;4.7058,5.1877,0;2.046,3.3138,0;2.3856,2.3732,0;3.0324,3.1383,0;4.0648,5.9551,0;5.691,5.3591,0;4.3617,4.2487,0;2.7355,4.8447,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.5534,3.2281,0;2.047,3.8138,0;2.7057,1.9891,0;3.4647,2.8871,0;4.2368,6.4246,0;6.0116,4.9754,0;5.8631,5.8286,0;4.6823,3.865,0;
Duplicates	CHEMBL112146_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112146_s0_p0.sdf