CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193984 (2536544)

Formula C₂₂H₁₇N₃O₃

MW 371.39

InChIKey GIXOCQAQMFZUQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.1947

PSA 73.05

MR 107.803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.06497

PM7_Total_Energy_ev -4374.2678

PM7_Electronic_Energy_ev -33941.42311

PM7_Dipole_Debye 6.25602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 377.66

PM7_COSMO_Volue_cubic_ang 426.67

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.9561249844739783

OPENEYE_Name 3-[(3-methoxyphenyl)methyl]-6-(1~{H}-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzoxazol-2-one

SMILES c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cc5c(cc[nH]5)nc4

Canonical_SMILES COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(c1)[nH]cc2

InChI 1/C22H17N3O3/c1-27-17-4-2-3-14(9-17)13-25-20-6-5-15(11-21(20)28-22(25)26)16-10-19-18(24-12-16)7-8-23-19/h2-12,23H,13H2,1H3

InChI_3D 1S/C22H17N3O3/c1-27-17-4-2-3-14(9-17)13-25-20-6-5-15(11-21(20)28-22(25)26)16-10-19-18(24-12-16)7-8-23-19/h2-12,23H,13H2,1H3

AuxInfo 1/0/N:21,1,3,5,2,4,6,11,9,7,8,10,22,14,12,13,19,15,16,17,18,20,24,23,25,26,28,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;d6;s2d8;d7s10s12;s3d9;s6;s7d15;s4;s8d17;d5s9;;;s14;d10s15;s11s16;s17s20s22;d20;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-3.5614,2.8215,0;-1.7355,.9953,0;.868,1.5138,0;2.6402,-2.9626,0;-.8675,2.509,0;-4.1533,2.0067,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;-2.6035,2.5103,0;-2.6035,1.5032,0;1.736,-.0012,0;1.736,1.0058,0;2.9465,-3.9199,0;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-1.7356,3.0069,0;-3.5613,1.1921,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;5.0921,-3.4763,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;-3.7159,3.2971,0;-1.7355,.4953,0;.868,2.0138,0;2.1513,-2.8579,0;-.4349,2.7597,0;-4.6533,2.0066,0;3.0641,-5.4595,0;2.1134,-5.7698,0;2.7439,-6.0899,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.7158,.7166,0;

Duplicates CHEMBL5193984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193984.sdf

Formula	C₂₂H₁₇N₃O₃
MW	371.39
InChIKey	GIXOCQAQMFZUQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.1947
PSA	73.05
MR	107.803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.06497
PM7_Total_Energy_ev	-4374.2678
PM7_Electronic_Energy_ev	-33941.42311
PM7_Dipole_Debye	6.25602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	377.66
PM7_COSMO_Volue_cubic_ang	426.67
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.9561249844739783
OPENEYE_Name	3-[(3-methoxyphenyl)methyl]-6-(1~{H}-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cc5c(cc[nH]5)nc4
Canonical_SMILES	COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(c1)[nH]cc2
InChI	1/C22H17N3O3/c1-27-17-4-2-3-14(9-17)13-25-20-6-5-15(11-21(20)28-22(25)26)16-10-19-18(24-12-16)7-8-23-19/h2-12,23H,13H2,1H3
InChI_3D	1S/C22H17N3O3/c1-27-17-4-2-3-14(9-17)13-25-20-6-5-15(11-21(20)28-22(25)26)16-10-19-18(24-12-16)7-8-23-19/h2-12,23H,13H2,1H3
AuxInfo	1/0/N:21,1,3,5,2,4,6,11,9,7,8,10,22,14,12,13,19,15,16,17,18,20,24,23,25,26,28,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;d6;s2d8;d7s10s12;s3d9;s6;s7d15;s4;s8d17;d5s9;;;s14;d10s15;s11s16;s17s20s22;d20;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-3.5614,2.8215,0;-1.7355,.9953,0;.868,1.5138,0;2.6402,-2.9626,0;-.8675,2.509,0;-4.1533,2.0067,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;-2.6035,2.5103,0;-2.6035,1.5032,0;1.736,-.0012,0;1.736,1.0058,0;2.9465,-3.9199,0;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-1.7356,3.0069,0;-3.5613,1.1921,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;5.0921,-3.4763,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;-3.7159,3.2971,0;-1.7355,.4953,0;.868,2.0138,0;2.1513,-2.8579,0;-.4349,2.7597,0;-4.6533,2.0066,0;3.0641,-5.4595,0;2.1134,-5.7698,0;2.7439,-6.0899,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.7158,.7166,0;
Duplicates	CHEMBL5193984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193984.sdf