CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196686_p7 (2539498)

Formula C₂₂H₁₈ClN₂O₄

MW 409.85

InChIKey CBCIEAZGJGQSMW-ZLAKGNQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.0054

PSA 73.84

MR 111.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.52577

PM7_Total_Energy_ev -4756.60293

PM7_Electronic_Energy_ev -37990.8129

PM7_Dipole_Debye 26.82831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 398

PM7_COSMO_Volue_cubic_ang 455.91

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -7.9085

PM7_Electronigativity_ev 7.9085

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 7.988807287009835

OPENEYE_Name 2-[2-chloro-5-[(1~{S},3~{R})-1-methylpyrrolidin-1-ium-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(ccc4Cl)OC5CC[NH+](C5)C)C2=O

Canonical_SMILES C[N@H+]1CC[C@H](C1)Oc1ccc(c(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/p+1/fC22H18ClN2O4/h25H/q+1

InChI_3D 1S/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,18,19,7,20,11,21,9,10,8,12,13,16,17,14,15,29,23,24,25,26,28,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;d13;s8;s9s13;s10s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s24;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.5276,-.3842,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.4698,-3.5059,0;6.9674,-4.3732,0;8.0577,-3.1752,0;7.1439,-2.7652,0;9.6977,-4.1845,0;4.4389,-.3208,0;7.9478,-4.1737,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;6.2766,-.8167,0;6.1369,-3.1328,0;6.0642,-3.7983,0;6.5097,-4.5744,0;7.1188,-4.8497,0;8.5463,-3.2812,0;8.2139,-2.7002,0;6.7407,-2.4695,0;9.6946,-4.6845,0;9.7008,-3.6845,0;10.1977,-4.1876,0;7.9963,-4.6714,0;

Duplicates CHEMBL5196686_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p7.sdf

Formula	C₂₂H₁₈ClN₂O₄
MW	409.85
InChIKey	CBCIEAZGJGQSMW-ZLAKGNQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.0054
PSA	73.84
MR	111.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.52577
PM7_Total_Energy_ev	-4756.60293
PM7_Electronic_Energy_ev	-37990.8129
PM7_Dipole_Debye	26.82831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	398
PM7_COSMO_Volue_cubic_ang	455.91
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-7.9085
PM7_Electronigativity_ev	7.9085
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	7.988807287009835
OPENEYE_Name	2-[2-chloro-5-[(1~{S},3~{R})-1-methylpyrrolidin-1-ium-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(ccc4Cl)OC5CC[NH+](C5)C)C2=O
Canonical_SMILES	C[N@H+]1CC[C@H](C1)Oc1ccc(c(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/p+1/fC22H18ClN2O4/h25H/q+1
InChI_3D	1S/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,18,19,7,20,11,21,9,10,8,12,13,16,17,14,15,29,23,24,25,26,28,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;d13;s8;s9s13;s10s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s24;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.5276,-.3842,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.4698,-3.5059,0;6.9674,-4.3732,0;8.0577,-3.1752,0;7.1439,-2.7652,0;9.6977,-4.1845,0;4.4389,-.3208,0;7.9478,-4.1737,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;6.2766,-.8167,0;6.1369,-3.1328,0;6.0642,-3.7983,0;6.5097,-4.5744,0;7.1188,-4.8497,0;8.5463,-3.2812,0;8.2139,-2.7002,0;6.7407,-2.4695,0;9.6946,-4.6845,0;9.7008,-3.6845,0;10.1977,-4.1876,0;7.9963,-4.6714,0;
Duplicates	CHEMBL5196686_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p7.sdf