CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185280_p7 (2527049)

Formula C₂₂H₁₈ClN₂O₄

MW 409.85

InChIKey YCVBJLPUHFLOKL-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 108.49017

PM7_Total_Energy_ev -4756.66653

PM7_Electronic_Energy_ev -37627.97345

PM7_Dipole_Debye 25.80806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.014

PM7_LUMO_Energy_ev -4.008

PM7_COSMO_Area_square_ang 401.73

PM7_COSMO_Volue_cubic_ang 456.7

PM7_Electron_Affinity_ev 4.008

PM7_Ionization_Energy_ev 12.014

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -8.011

PM7_Electronigativity_ev 8.011

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 8.016003122658006

OPENEYE_Name 2-[3-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(cc(c4)Cl)OC5CC[NH+](C5)C)C2=O

Canonical_SMILES C[N@H+]1CC[C@H](C1)Oc1cc(Cl)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

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

InChI_3D 1S/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,18,19,6,5,7,20,8,12,21,11,9,10,13,16,17,14,15,29,23,24,25,26,28,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;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;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7557,-1.0506,0;11.2517,-1.9188,0;9.6666,-2.2524,0;9.7757,-1.2568,0;11.9993,-3.6917,0;4.4389,-.3208,0;10.5833,-2.6632,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;10.6026,-.5746,0;11.2133,-.8489,0;11.6569,-1.626,0;11.586,-2.2906,0;9.5106,-2.7275,0;9.1779,-2.1466,0;9.7248,-.7594,0;12.2931,-3.2871,0;11.7054,-4.0962,0;12.4038,-3.9855,0;10.3328,-3.096,0;

Duplicates CHEMBL5185280_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p7.sdf

Formula	C₂₂H₁₈ClN₂O₄
MW	409.85
InChIKey	YCVBJLPUHFLOKL-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	108.49017
PM7_Total_Energy_ev	-4756.66653
PM7_Electronic_Energy_ev	-37627.97345
PM7_Dipole_Debye	25.80806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.014
PM7_LUMO_Energy_ev	-4.008
PM7_COSMO_Area_square_ang	401.73
PM7_COSMO_Volue_cubic_ang	456.7
PM7_Electron_Affinity_ev	4.008
PM7_Ionization_Energy_ev	12.014
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-8.011
PM7_Electronigativity_ev	8.011
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	8.016003122658006
OPENEYE_Name	2-[3-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(cc(c4)Cl)OC5CC[NH+](C5)C)C2=O
Canonical_SMILES	C[N@H+]1CC[C@H](C1)Oc1cc(Cl)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3/p+1/fC22H18ClN2O4/h25H/q+1
InChI_3D	1S/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,18,19,6,5,7,20,8,12,21,11,9,10,13,16,17,14,15,29,23,24,25,26,28,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;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;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7557,-1.0506,0;11.2517,-1.9188,0;9.6666,-2.2524,0;9.7757,-1.2568,0;11.9993,-3.6917,0;4.4389,-.3208,0;10.5833,-2.6632,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;10.6026,-.5746,0;11.2133,-.8489,0;11.6569,-1.626,0;11.586,-2.2906,0;9.5106,-2.7275,0;9.1779,-2.1466,0;9.7248,-.7594,0;12.2931,-3.2871,0;11.7054,-4.0962,0;12.4038,-3.9855,0;10.3328,-3.096,0;
Duplicates	CHEMBL5185280_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p7.sdf