CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190472_m1_p7 (2532702)

Formula C₂₂H₂₄N₅O₃

MW 406.46

InChIKey LNFFTIYZOCCBON-PSHUNCDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.0585

PSA 115.11

MR 122.41

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.5452

PM7_Total_Energy_ev -4835.01344

PM7_Electronic_Energy_ev -41162.40267

PM7_Dipole_Debye 27.1495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.488

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 404.23

PM7_COSMO_Volue_cubic_ang 481.92

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 10.488

PM7_Energy_Gap_ev 6.355

PM7_Global_Hardness_ev 3.1775

PM7_Global_Softness_ev 0.3147128245476003

PM7_Chemical_Potential_ev -7.3105

PM7_Electronigativity_ev 7.3105

PM7_Back_Donation_Energy_ev -0.794375

PM7_Electrophilicity_ev 8.409663296616838

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

SMILES c1ccc2c(c1)c(c(o2)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(CN4)[NH3+])C)C

Canonical_SMILES O=C1Nc2ncc(cc2NC[C@H]1[NH3+])/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)/p+1/fC22H24N5O3/h23,26H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.7829,-.6221,0;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;-.4719,-1.0136,0;-1.1744,-.9332,0;-1.094,-.2306,0;

Duplicates CHEMBL5190472_m1_p7;CHEMBL5221866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p7.sdf

Formula	C₂₂H₂₄N₅O₃
MW	406.46
InChIKey	LNFFTIYZOCCBON-PSHUNCDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.0585
PSA	115.11
MR	122.41
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.5452
PM7_Total_Energy_ev	-4835.01344
PM7_Electronic_Energy_ev	-41162.40267
PM7_Dipole_Debye	27.1495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.488
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	404.23
PM7_COSMO_Volue_cubic_ang	481.92
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	10.488
PM7_Energy_Gap_ev	6.355
PM7_Global_Hardness_ev	3.1775
PM7_Global_Softness_ev	0.3147128245476003
PM7_Chemical_Potential_ev	-7.3105
PM7_Electronigativity_ev	7.3105
PM7_Back_Donation_Energy_ev	-0.794375
PM7_Electrophilicity_ev	8.409663296616838
OPENEYE_Name	[(3~{R})-8-[(~{E})-3-[methyl-[(3-methylbenzofuran-2-yl)methyl]amino]-3-oxo-prop-1-enyl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl]ammonium
SMILES	c1ccc2c(c1)c(c(o2)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(CN4)[NH3+])C)C
Canonical_SMILES	O=C1Nc2ncc(cc2NC[C@H]1[NH3+])/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)/p+1/fC22H24N5O3/h23,26H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.7829,-.6221,0;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;-.4719,-1.0136,0;-1.1744,-.9332,0;-1.094,-.2306,0;
Duplicates	CHEMBL5190472_m1_p7;CHEMBL5221866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190472_m1_p7.sdf