CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110578_s0_p7 (11440)

Formula C₁₁H₁₂Cl₂N₃O

MW 273.14

InChIKey NINVLLPACOWOFH-GAIMHEFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 17

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 1.85

logP 3.5117

PSA 81.14

MR 68.8045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.70529

PM7_Total_Energy_ev -2893.81585

PM7_Electronic_Energy_ev -17766.53062

PM7_Dipole_Debye 17.06998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -4.904

PM7_COSMO_Area_square_ang 278.36

PM7_COSMO_Volue_cubic_ang 300.03

PM7_Electron_Affinity_ev 4.904

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -8.513

PM7_Electronigativity_ev 8.513

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 10.040339290662233

OPENEYE_Name [amino-[[(1~{S},2~{S})-2-(2,5-dichlorophenyl)cyclopropanecarbonyl]amino]methylene]ammonium

SMILES c1cc(c(cc1Cl)C2CC2C(=O)NC(=[NH2+])N)Cl

Canonical_SMILES NC(=[NH2])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)/p+1/fC11H12Cl2N3O/h16H,14-15H2/q+1

InChI_3D 1S/C11H12Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4,14-15H2,(H,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/E:m/rA:29cCCCCCCCCCCCN+NNOClClHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s9;s7s9s10;d8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s13;s13;s14;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.8922,1.102,0;4.7554,-.3996,0;3.3708,2.5447,0;2.3856,2.3732,0;3.0271,1.6036,0;5.6223,.0988,0;4.7535,-1.3996,0;3.8903,.102,0;4.7591,1.6004,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.3717,3.0447,0;3.8631,2.4571,0;2.2158,2.8435,0;2.7047,1.2214,0;5.6233,.5988,0;5.1861,-1.6504,0;4.32,-1.6488,0;3.4568,-.1472,0;6.0549,-.152,0;

Duplicates CHEMBL110578_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p7.sdf

Formula	C₁₁H₁₂Cl₂N₃O
MW	273.14
InChIKey	NINVLLPACOWOFH-GAIMHEFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	17
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	1.85
logP	3.5117
PSA	81.14
MR	68.8045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.70529
PM7_Total_Energy_ev	-2893.81585
PM7_Electronic_Energy_ev	-17766.53062
PM7_Dipole_Debye	17.06998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-4.904
PM7_COSMO_Area_square_ang	278.36
PM7_COSMO_Volue_cubic_ang	300.03
PM7_Electron_Affinity_ev	4.904
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-8.513
PM7_Electronigativity_ev	8.513
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	10.040339290662233
OPENEYE_Name	[amino-[[(1~{S},2~{S})-2-(2,5-dichlorophenyl)cyclopropanecarbonyl]amino]methylene]ammonium
SMILES	c1cc(c(cc1Cl)C2CC2C(=O)NC(=[NH2+])N)Cl
Canonical_SMILES	NC(=[NH2])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)/p+1/fC11H12Cl2N3O/h16H,14-15H2/q+1
InChI_3D	1S/C11H12Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4,14-15H2,(H,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/E:m/rA:29cCCCCCCCCCCCN+NNOClClHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s9;s7s9s10;d8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s13;s13;s14;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.8922,1.102,0;4.7554,-.3996,0;3.3708,2.5447,0;2.3856,2.3732,0;3.0271,1.6036,0;5.6223,.0988,0;4.7535,-1.3996,0;3.8903,.102,0;4.7591,1.6004,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.3717,3.0447,0;3.8631,2.4571,0;2.2158,2.8435,0;2.7047,1.2214,0;5.6233,.5988,0;5.1861,-1.6504,0;4.32,-1.6488,0;3.4568,-.1472,0;6.0549,-.152,0;
Duplicates	CHEMBL110578_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110578_s0_p7.sdf