CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196431_p7 (2539221)

Formula C₂₂H₁₉N₂O₄

MW 375.4

InChIKey CWNKCYNLMFSTBN-JNDVKODKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

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 2.66

logP 3.352

PSA 73.84

MR 106.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.56314

PM7_Total_Energy_ev -4503.26148

PM7_Electronic_Energy_ev -35447.55106

PM7_Dipole_Debye 25.50867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.869

PM7_LUMO_Energy_ev -3.929

PM7_COSMO_Area_square_ang 382.38

PM7_COSMO_Volue_cubic_ang 432.77

PM7_Electron_Affinity_ev 3.929

PM7_Ionization_Energy_ev 11.869

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -7.899

PM7_Electronigativity_ev 7.899

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 7.858211712846348

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OC5CC[NH+](C5)C)C2=O

Canonical_SMILES C[N@H+]1CC[C@H](C1)Oc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C22H18N2O4/c1-24-10-9-15(12-24)27-14-6-4-5-13(11-14)22-23-18-19(25)16-7-2-3-8-17(16)20(26)21(18)28-22/h2-8,11,15H,9-10,12H2,1H3/p+1/fC22H19N2O4/h24H/q+1

InChI_3D 1S/C22H18N2O4/c1-24-10-9-15(12-24)27-14-6-4-5-13(11-14)22-23-18-19(25)16-7-2-3-8-17(16)20(26)21(18)28-22/h2-8,11,15H,9-10,12H2,1H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,7,5,6,18,19,8,20,9,12,21,10,11,13,16,17,14,15,23,24,25,26,28,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s24;/rC:;.0051,1.0096,0;7.5289,-.3826,0;6.5288,-.3775,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4868,0;6.5327,1.3576,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;10.7685,2.0105,0;11.2695,2.8759,0;9.6864,3.2187,0;9.7897,2.2225,0;12.0274,4.6443,0;4.4389,-.3208,0;10.6055,3.6242,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7773,-.8165,0;6.2779,-.81,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4843,0;6.2824,1.7904,0;10.6126,1.5354,0;11.2249,1.8062,0;11.6731,2.5807,0;11.606,3.2457,0;9.5332,3.6946,0;9.1971,3.1157,0;9.736,1.7253,0;12.3189,4.2381,0;11.7359,5.0506,0;12.4337,4.9358,0;10.3576,4.0583,0;

Duplicates CHEMBL5196431_p7;CHEMBL5197365_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196431_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196431_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196431_p7.sdf

Formula	C₂₂H₁₉N₂O₄
MW	375.4
InChIKey	CWNKCYNLMFSTBN-JNDVKODKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
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	2.66
logP	3.352
PSA	73.84
MR	106.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.56314
PM7_Total_Energy_ev	-4503.26148
PM7_Electronic_Energy_ev	-35447.55106
PM7_Dipole_Debye	25.50867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.869
PM7_LUMO_Energy_ev	-3.929
PM7_COSMO_Area_square_ang	382.38
PM7_COSMO_Volue_cubic_ang	432.77
PM7_Electron_Affinity_ev	3.929
PM7_Ionization_Energy_ev	11.869
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-7.899
PM7_Electronigativity_ev	7.899
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	7.858211712846348
OPENEYE_Name	2-[3-[(1~{S},3~{R})-1-methylpyrrolidin-1-ium-3-yl]oxyphenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OC5CC[NH+](C5)C)C2=O
Canonical_SMILES	C[N@H+]1CC[C@H](C1)Oc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C22H18N2O4/c1-24-10-9-15(12-24)27-14-6-4-5-13(11-14)22-23-18-19(25)16-7-2-3-8-17(16)20(26)21(18)28-22/h2-8,11,15H,9-10,12H2,1H3/p+1/fC22H19N2O4/h24H/q+1
InChI_3D	1S/C22H18N2O4/c1-24-10-9-15(12-24)27-14-6-4-5-13(11-14)22-23-18-19(25)16-7-2-3-8-17(16)20(26)21(18)28-22/h2-8,11,15H,9-10,12H2,1H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,7,5,6,18,19,8,20,9,12,21,10,11,13,16,17,14,15,23,24,25,26,28,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s24;/rC:;.0051,1.0096,0;7.5289,-.3826,0;6.5288,-.3775,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4868,0;6.5327,1.3576,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;10.7685,2.0105,0;11.2695,2.8759,0;9.6864,3.2187,0;9.7897,2.2225,0;12.0274,4.6443,0;4.4389,-.3208,0;10.6055,3.6242,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7773,-.8165,0;6.2779,-.81,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4843,0;6.2824,1.7904,0;10.6126,1.5354,0;11.2249,1.8062,0;11.6731,2.5807,0;11.606,3.2457,0;9.5332,3.6946,0;9.1971,3.1157,0;9.736,1.7253,0;12.3189,4.2381,0;11.7359,5.0506,0;12.4337,4.9358,0;10.3576,4.0583,0;
Duplicates	CHEMBL5196431_p7;CHEMBL5197365_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196431_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196431_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196431_p7.sdf