CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190472_m1_p0 (2532701)

Formula C₂₂H₂₃N₅O₃

MW 405.46

InChIKey LNFFTIYZOCCBON-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.4756

PSA 113.49

MR 121.152

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.20846

PM7_Total_Energy_ev -4828.27549

PM7_Electronic_Energy_ev -40771.98432

PM7_Dipole_Debye 3.62829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 402.62

PM7_COSMO_Volue_cubic_ang 479.15

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.9393045767651342

OPENEYE_Name (~{E})-3-[(3~{R})-3-amino-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-~{N}-methyl-~{N}-[(3-methylbenzofuran-2-yl)methyl]prop-2-enamide

SMILES c1ccc2c(c1)c(c(o2)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(CN4)N)C)C

Canonical_SMILES O=C1Nc2ncc(cc2NC[C@H]1N)/C=C/C(=O)N(Cc1oc2c(c1C)cccc2)C

InChI 1/C22H23N5O3/c1-13-15-5-3-4-6-18(15)30-19(13)12-27(2)20(28)8-7-14-9-17-21(25-10-14)26-22(29)16(23)11-24-17/h3-10,16,24H,11-12,23H2,1-2H3,(H,25,26,29)/f/h26H

InChI_3D 1S/C22H23N5O3/c1-13-15-5-3-4-6-18(15)30-19(13)12-27(2)20(28)8-7-14-9-17-21(25-10-14)26-22(29)16(23)11-24-17/h3-10,16,24H,11-12,23H2,1-2H3,(H,25,26,29)/b8-7+/t16-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,15,16,5,6,18,22,9,8,7,19,10,11,12,17,13,14,26,24,23,25,27,29,28,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;s5;d4s7;d9;d10;;s8;w15;s16;;s14s18;s9;;s12;d6s13;s10s18;s13s14;s19;s17s21s22;d14;d17;s11s12;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s26;s26;/rC:10.042,6.5519,0;10.5414,5.6789,0;9.0414,6.553,0;10.0403,4.8069,0;3.0895,1.006,0;3.9567,-.5076,0;8.5345,5.6909,0;3.9596,.4979,0;7.5486,5.4855,0;2.222,.5029,0;9.0346,4.8168,0;7.4393,4.4843,0;2.2192,-.5026,0;.436,-.9143,0;4.8276,.9945,0;4.8315,1.9945,0;5.6995,2.4911,0;.4384,.9159,0;;6.8081,6.1576,0;4.8393,3.9945,0;6.5714,3.9877,0;3.0837,-1.0052,0;1.429,1.1418,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;5.7034,3.4911,0;-.1876,-1.696,0;6.5635,1.9877,0;8.3577,4.0712,0;10.2931,6.9843,0;11.0414,5.6784,0;8.7933,6.9871,0;10.2885,4.3729,0;3.0903,1.506,0;4.3887,-.7594,0;5.2596,.7428,0;4.3995,2.2462,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;6.4721,5.7874,0;6.4379,6.4937,0;7.1442,6.5279,0;4.5876,3.5625,0;5.091,4.4265,0;4.4073,4.2462,0;6.8197,3.5537,0;6.323,4.4217,0;1.5415,1.629,0;1.5361,-1.6235,0;-1.2965,-1.5832,0;-1.8352,-.9052,0;

Duplicates CHEMBL5190472_m1_p0;CHEMBL5221866_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p0.sdf

Formula	C₂₂H₂₃N₅O₃
MW	405.46
InChIKey	LNFFTIYZOCCBON-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.4756
PSA	113.49
MR	121.152
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.20846
PM7_Total_Energy_ev	-4828.27549
PM7_Electronic_Energy_ev	-40771.98432
PM7_Dipole_Debye	3.62829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	402.62
PM7_COSMO_Volue_cubic_ang	479.15
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.9393045767651342
OPENEYE_Name	(~{E})-3-[(3~{R})-3-amino-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-~{N}-methyl-~{N}-[(3-methylbenzofuran-2-yl)methyl]prop-2-enamide
SMILES	c1ccc2c(c1)c(c(o2)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(CN4)N)C)C
Canonical_SMILES	O=C1Nc2ncc(cc2NC[C@H]1N)/C=C/C(=O)N(Cc1oc2c(c1C)cccc2)C
InChI	1/C22H23N5O3/c1-13-15-5-3-4-6-18(15)30-19(13)12-27(2)20(28)8-7-14-9-17-21(25-10-14)26-22(29)16(23)11-24-17/h3-10,16,24H,11-12,23H2,1-2H3,(H,25,26,29)/f/h26H
InChI_3D	1S/C22H23N5O3/c1-13-15-5-3-4-6-18(15)30-19(13)12-27(2)20(28)8-7-14-9-17-21(25-10-14)26-22(29)16(23)11-24-17/h3-10,16,24H,11-12,23H2,1-2H3,(H,25,26,29)/b8-7+/t16-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,15,16,5,6,18,22,9,8,7,19,10,11,12,17,13,14,26,24,23,25,27,29,28,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;s5;d4s7;d9;d10;;s8;w15;s16;;s14s18;s9;;s12;d6s13;s10s18;s13s14;s19;s17s21s22;d14;d17;s11s12;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s26;s26;/rC:10.042,6.5519,0;10.5414,5.6789,0;9.0414,6.553,0;10.0403,4.8069,0;3.0895,1.006,0;3.9567,-.5076,0;8.5345,5.6909,0;3.9596,.4979,0;7.5486,5.4855,0;2.222,.5029,0;9.0346,4.8168,0;7.4393,4.4843,0;2.2192,-.5026,0;.436,-.9143,0;4.8276,.9945,0;4.8315,1.9945,0;5.6995,2.4911,0;.4384,.9159,0;;6.8081,6.1576,0;4.8393,3.9945,0;6.5714,3.9877,0;3.0837,-1.0052,0;1.429,1.1418,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;5.7034,3.4911,0;-.1876,-1.696,0;6.5635,1.9877,0;8.3577,4.0712,0;10.2931,6.9843,0;11.0414,5.6784,0;8.7933,6.9871,0;10.2885,4.3729,0;3.0903,1.506,0;4.3887,-.7594,0;5.2596,.7428,0;4.3995,2.2462,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;6.4721,5.7874,0;6.4379,6.4937,0;7.1442,6.5279,0;4.5876,3.5625,0;5.091,4.4265,0;4.4073,4.2462,0;6.8197,3.5537,0;6.323,4.4217,0;1.5415,1.629,0;1.5361,-1.6235,0;-1.2965,-1.5832,0;-1.8352,-.9052,0;
Duplicates	CHEMBL5190472_m1_p0;CHEMBL5221866_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p0.sdf