CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195305_p0 (2538003)

Formula C₂₃H₂₃N₅O₄

MW 433.47

InChIKey WXWVZHIJYXFFQO-GZTFIZLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.6881

PSA 136.29

MR 123.335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.23554

PM7_Total_Energy_ev -5245.4816

PM7_Electronic_Energy_ev -44360.95365

PM7_Dipole_Debye 4.58473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 427.15

PM7_COSMO_Volue_cubic_ang 504.12

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.0048484394506865

OPENEYE_Name 2-amino-~{N}'-hydroxy-5-[4-[(3-methoxyphenyl)methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]pyridine-3-carboxamidine

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc(c(nc4)N)C(=NO)N

Canonical_SMILES O/N=C(/c1cc(cnc1N)c1ccc2c(c1)OCCN(C2=O)Cc1cccc(c1)OC)N

InChI 1/C23H23N5O4/c1-31-17-4-2-3-14(9-17)13-28-7-8-32-20-11-15(5-6-18(20)23(28)29)16-10-19(22(25)27-30)21(24)26-12-16/h2-6,9-12,30H,7-8,13H2,1H3,(H2,24,26)(H2,25,27)/f/h24-25H2

InChI_3D 1S/C23H23N5O4/c1-31-17-4-2-3-14(9-17)13-28-7-8-32-20-11-15(5-6-18(20)23(28)29)16-10-19(22(25)27-30)21(24)26-12-16/h2-6,9-12,30H,7-8,13H2,1H3,(H2,24,26)(H2,25,27)

AuxInfo 1/1/N:22,1,4,5,2,3,20,21,8,6,7,9,23,14,10,11,16,12,13,15,17,19,18,27,28,24,25,26,29,31,32,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d7;d6s9s10;s3;s6;s4d8;s7d12;d5s8;d13;s12;s13;;s20;;s14;d9s17;w19;s18s20s23;s17;s19;d18;s15s21;s25;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s27;s27;s28;s28;s31;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;4.8179,-2.0113,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.694,-.5136,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;5.6796,-2.5187,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.553,-2.021,0;1.429,1.1418,0;5.6725,-3.5187,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;6.5646,-1.0159,0;6.5349,-4.0248,0;.4384,.9159,0;7.4146,-2.5285,0;4.8029,-4.0125,0;1.654,2.1161,0;1.4241,-1.1362,0;6.5278,-5.0248,0;-3.4242,2.9624,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;4.3834,-2.2588,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6953,-.0136,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.8498,-2.2822,0;7.4103,-3.0284,0;4.3717,-3.7594,0;4.7994,-4.5125,0;6.959,-5.2779,0;

Duplicates CHEMBL5195305_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195305_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195305_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195305_p0.sdf

Formula	C₂₃H₂₃N₅O₄
MW	433.47
InChIKey	WXWVZHIJYXFFQO-GZTFIZLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.6881
PSA	136.29
MR	123.335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.23554
PM7_Total_Energy_ev	-5245.4816
PM7_Electronic_Energy_ev	-44360.95365
PM7_Dipole_Debye	4.58473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	427.15
PM7_COSMO_Volue_cubic_ang	504.12
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.0048484394506865
OPENEYE_Name	2-amino-~{N}'-hydroxy-5-[4-[(3-methoxyphenyl)methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]pyridine-3-carboxamidine
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc(c(nc4)N)C(=NO)N
Canonical_SMILES	O/N=C(/c1cc(cnc1N)c1ccc2c(c1)OCCN(C2=O)Cc1cccc(c1)OC)N
InChI	1/C23H23N5O4/c1-31-17-4-2-3-14(9-17)13-28-7-8-32-20-11-15(5-6-18(20)23(28)29)16-10-19(22(25)27-30)21(24)26-12-16/h2-6,9-12,30H,7-8,13H2,1H3,(H2,24,26)(H2,25,27)/f/h24-25H2
InChI_3D	1S/C23H23N5O4/c1-31-17-4-2-3-14(9-17)13-28-7-8-32-20-11-15(5-6-18(20)23(28)29)16-10-19(22(25)27-30)21(24)26-12-16/h2-6,9-12,30H,7-8,13H2,1H3,(H2,24,26)(H2,25,27)
AuxInfo	1/1/N:22,1,4,5,2,3,20,21,8,6,7,9,23,14,10,11,16,12,13,15,17,19,18,27,28,24,25,26,29,31,32,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d7;d6s9s10;s3;s6;s4d8;s7d12;d5s8;d13;s12;s13;;s20;;s14;d9s17;w19;s18s20s23;s17;s19;d18;s15s21;s25;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s27;s27;s28;s28;s31;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;4.8179,-2.0113,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.694,-.5136,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;5.6796,-2.5187,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.553,-2.021,0;1.429,1.1418,0;5.6725,-3.5187,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;6.5646,-1.0159,0;6.5349,-4.0248,0;.4384,.9159,0;7.4146,-2.5285,0;4.8029,-4.0125,0;1.654,2.1161,0;1.4241,-1.1362,0;6.5278,-5.0248,0;-3.4242,2.9624,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;4.3834,-2.2588,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6953,-.0136,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.8498,-2.2822,0;7.4103,-3.0284,0;4.3717,-3.7594,0;4.7994,-4.5125,0;6.959,-5.2779,0;
Duplicates	CHEMBL5195305_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195305_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195305_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195305_p0.sdf