CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187616 (2529536)

Formula C₂₄H₁₈N₄O₂

MW 394.43

InChIKey WAWFXQCXSUCZCT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 3.2

logP 4.07428

PSA 82.01

MR 116.922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.1099

PM7_Total_Energy_ev -4524.28559

PM7_Electronic_Energy_ev -36670.68389

PM7_Dipole_Debye 7.6408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 398.73

PM7_COSMO_Volue_cubic_ang 465.25

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.076888902321083

OPENEYE_Name 4-[[5-oxo-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-4-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4

Canonical_SMILES N#Cc1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C24H18N4O2/c25-13-16-1-3-17(4-2-16)15-28-9-10-30-22-12-18(5-6-21(22)24(28)29)20-11-19-7-8-26-23(19)27-14-20/h1-8,11-12,14H,9-10,15H2,(H,26,27)/f/h26H

InChI_3D 1S/C24H18N4O2/c25-13-16-1-3-17(4-2-16)15-28-9-10-30-22-12-18(5-6-21(22)24(28)29)20-11-19-7-8-26-23(19)27-14-20/h1-8,11-12,14H,9-10,15H2,(H,26,27)

AuxInfo 1/1/N:2,3,6,7,4,5,8,12,22,23,9,10,1,11,24,13,18,15,14,16,17,19,20,21,25,27,26,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;;;d8;s1s2d3;s8d9;s4d10;s9d11s15;s5;s6d7;s10d17;s14;s17;;s22;s18;t1;s11d20;s12s20;s21s22s24;d21;s19s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;/rC:-2.6898,4.8298,0;-1.0772,4.2016,0;-2.4325,3.1184,0;3.9596,.4979,0;3.0895,1.006,0;-.4496,3.4164,0;-1.8049,2.3332,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;-2.0655,4.0486,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-3.3141,5.6109,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-.8957,4.6675,0;-2.9269,3.044,0;4.3936,.7462,0;3.0903,1.506,0;.0445,3.4929,0;-1.9884,1.8681,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5187616

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187616.sdf

Formula	C₂₄H₁₈N₄O₂
MW	394.43
InChIKey	WAWFXQCXSUCZCT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	3.2
logP	4.07428
PSA	82.01
MR	116.922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.1099
PM7_Total_Energy_ev	-4524.28559
PM7_Electronic_Energy_ev	-36670.68389
PM7_Dipole_Debye	7.6408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	398.73
PM7_COSMO_Volue_cubic_ang	465.25
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.076888902321083
OPENEYE_Name	4-[[5-oxo-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-4-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C24H18N4O2/c25-13-16-1-3-17(4-2-16)15-28-9-10-30-22-12-18(5-6-21(22)24(28)29)20-11-19-7-8-26-23(19)27-14-20/h1-8,11-12,14H,9-10,15H2,(H,26,27)/f/h26H
InChI_3D	1S/C24H18N4O2/c25-13-16-1-3-17(4-2-16)15-28-9-10-30-22-12-18(5-6-21(22)24(28)29)20-11-19-7-8-26-23(19)27-14-20/h1-8,11-12,14H,9-10,15H2,(H,26,27)
AuxInfo	1/1/N:2,3,6,7,4,5,8,12,22,23,9,10,1,11,24,13,18,15,14,16,17,19,20,21,25,27,26,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;;;d8;s1s2d3;s8d9;s4d10;s9d11s15;s5;s6d7;s10d17;s14;s17;;s22;s18;t1;s11d20;s12s20;s21s22s24;d21;s19s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;/rC:-2.6898,4.8298,0;-1.0772,4.2016,0;-2.4325,3.1184,0;3.9596,.4979,0;3.0895,1.006,0;-.4496,3.4164,0;-1.8049,2.3332,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;-2.0655,4.0486,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-3.3141,5.6109,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-.8957,4.6675,0;-2.9269,3.044,0;4.3936,.7462,0;3.0903,1.506,0;.0445,3.4929,0;-1.9884,1.8681,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5187616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187616.sdf