CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110578_s0_p0 (11439)

Formula C₁₁H₁₁Cl₂N₃O

MW 272.13

InChIKey NINVLLPACOWOFH-KBOVWGDPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

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 1.85

logP 3.2975

PSA 78.97

MR 67.8418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.24631

PM7_Total_Energy_ev -2886.16766

PM7_Electronic_Energy_ev -17504.40687

PM7_Dipole_Debye 6.60973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 276.48

PM7_COSMO_Volue_cubic_ang 297.58

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.2341396134414286

OPENEYE_Name (1~{S},2~{S})-~{N}-carbamimidoyl-2-(2,5-dichlorophenyl)cyclopropanecarboxamide

SMILES c1cc(c(cc1Cl)C2CC2C(=O)NC(=N)N)Cl

Canonical_SMILES NC(=N)NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl

InChI 1/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/f/h14,16H,15H2

InChI_3D 1S/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/t6-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,9,5,10,4,11,6,7,8,16,17,12,13,14,15/E:(14,15)/F:m/rA:28cCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s9;s7s9s10;w8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.0525,5.0656,0;2.9245,6.5621,0;3.0312,3.1369,0;2.3856,2.3732,0;2.0454,3.3156,0;2.0605,7.0655,0;3.7926,7.0586,0;2.9205,5.5621,0;1.1885,5.569,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.4632,2.8852,0;3.2043,3.606,0;2.7057,1.9891,0;1.5527,3.2304,0;2.0625,7.5655,0;4.2246,6.8068,0;3.7946,7.5585,0;3.3525,5.3103,0;

Duplicates CHEMBL110578_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p0.sdf

Formula	C₁₁H₁₁Cl₂N₃O
MW	272.13
InChIKey	NINVLLPACOWOFH-KBOVWGDPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
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	1.85
logP	3.2975
PSA	78.97
MR	67.8418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.24631
PM7_Total_Energy_ev	-2886.16766
PM7_Electronic_Energy_ev	-17504.40687
PM7_Dipole_Debye	6.60973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	276.48
PM7_COSMO_Volue_cubic_ang	297.58
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.2341396134414286
OPENEYE_Name	(1~{S},2~{S})-~{N}-carbamimidoyl-2-(2,5-dichlorophenyl)cyclopropanecarboxamide
SMILES	c1cc(c(cc1Cl)C2CC2C(=O)NC(=N)N)Cl
Canonical_SMILES	NC(=N)NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl
InChI	1/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/f/h14,16H,15H2
InChI_3D	1S/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/t6-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,9,5,10,4,11,6,7,8,16,17,12,13,14,15/E:(14,15)/F:m/rA:28cCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s9;s7s9s10;w8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.0525,5.0656,0;2.9245,6.5621,0;3.0312,3.1369,0;2.3856,2.3732,0;2.0454,3.3156,0;2.0605,7.0655,0;3.7926,7.0586,0;2.9205,5.5621,0;1.1885,5.569,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.4632,2.8852,0;3.2043,3.606,0;2.7057,1.9891,0;1.5527,3.2304,0;2.0625,7.5655,0;4.2246,6.8068,0;3.7946,7.5585,0;3.3525,5.3103,0;
Duplicates	CHEMBL110578_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p0.sdf