CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105797_p7 (6035)

Formula C₂₀H₁₈ClN₂O₂

MW 353.83

InChIKey MEDZNBRGZIAAEE-KRFKJZFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 1.9038

PSA 43.51

MR 105.523

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.07404

PM7_Total_Energy_ev -3922.80792

PM7_Electronic_Energy_ev -30671.57464

PM7_Dipole_Debye 20.92617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.336

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 350.9

PM7_COSMO_Volue_cubic_ang 403.67

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 11.336

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -7.733

PM7_Electronigativity_ev 7.733

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 8.298541354426867

OPENEYE_Name 2-(3-chloro-10,12-dioxo-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)ethyl-dimethyl-ammonium

SMILES c1cc2c3c(cccc3Cl)cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1c(=O)c2cc3cccc(c3c3c2c(c1=O)ccc3)Cl)C

InChI 1/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3/p+1/fC20H18ClN2O2/h22H/q+1

InChI_3D 1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,2,1,4,3,5,6,20,19,7,8,9,12,13,14,10,11,15,16,25,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;s8d9;s9;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s17s18s20;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:3.473,3.0368,0;;2.604,2.5267,0;.8749,-.5054,0;4.3484,2.5419,0;.0014,1.0126,0;2.6248,-.4979,0;1.7493,.005,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8727,1.5179,0;5.2458,1.0402,0;4.3788,-.4915,0;7.3705,-2.3298,0;8.7338,-1.9538,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;.8697,2.5179,0;3.4689,3.5368,0;-.4332,-.2496,0;2.1684,2.7721,0;.876,-1.0054,0;4.7795,2.7952,0;-.4317,1.2625,0;2.6261,-.9979,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;6.7477,-1.4014,0;7.2413,-.5317,0;8.111,-1.0254,0;

Duplicates CHEMBL105797_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105797_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105797_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105797_p7.sdf

Formula	C₂₀H₁₈ClN₂O₂
MW	353.83
InChIKey	MEDZNBRGZIAAEE-KRFKJZFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	1.9038
PSA	43.51
MR	105.523
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.07404
PM7_Total_Energy_ev	-3922.80792
PM7_Electronic_Energy_ev	-30671.57464
PM7_Dipole_Debye	20.92617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.336
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	350.9
PM7_COSMO_Volue_cubic_ang	403.67
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	11.336
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-7.733
PM7_Electronigativity_ev	7.733
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	8.298541354426867
OPENEYE_Name	2-(3-chloro-10,12-dioxo-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)ethyl-dimethyl-ammonium
SMILES	c1cc2c3c(cccc3Cl)cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc3cccc(c3c3c2c(c1=O)ccc3)Cl)C
InChI	1/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3/p+1/fC20H18ClN2O2/h22H/q+1
InChI_3D	1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,2,1,4,3,5,6,20,19,7,8,9,12,13,14,10,11,15,16,25,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;s8d9;s9;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s17s18s20;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:3.473,3.0368,0;;2.604,2.5267,0;.8749,-.5054,0;4.3484,2.5419,0;.0014,1.0126,0;2.6248,-.4979,0;1.7493,.005,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8727,1.5179,0;5.2458,1.0402,0;4.3788,-.4915,0;7.3705,-2.3298,0;8.7338,-1.9538,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;.8697,2.5179,0;3.4689,3.5368,0;-.4332,-.2496,0;2.1684,2.7721,0;.876,-1.0054,0;4.7795,2.7952,0;-.4317,1.2625,0;2.6261,-.9979,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;6.7477,-1.4014,0;7.2413,-.5317,0;8.111,-1.0254,0;
Duplicates	CHEMBL105797_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105797_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105797_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105797_p7.sdf