CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108148_t1 (8711)

Formula C₂₃H₂₅N₆O₅

MW 465.49

InChIKey IDYPZEYXZKTQSN-SHBQTSFPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.86

logP 1.9069

PSA 149.54

MR 130.14

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.54563

PM7_Total_Energy_ev -5757.74925

PM7_Electronic_Energy_ev -51272.58694

PM7_Dipole_Debye 27.2338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.301

PM7_LUMO_Energy_ev 0.759

PM7_COSMO_Area_square_ang 441.26

PM7_COSMO_Volue_cubic_ang 538.45

PM7_Electron_Affinity_ev -0.759

PM7_Ionization_Energy_ev 5.301

PM7_Energy_Gap_ev 6.06

PM7_Global_Hardness_ev 3.03

PM7_Global_Softness_ev 0.33003300330033003

PM7_Chemical_Potential_ev -2.271

PM7_Electronigativity_ev 2.271

PM7_Back_Donation_Energy_ev -0.7575

PM7_Electrophilicity_ev 0.8510628712871288

OPENEYE_Name 2-[(2~{S})-4-(2-methoxyethyl)-7-[(5-methyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate

SMILES c1cc2c(cc1C(=O)NCc3[nH]c4ccc(nc4n3)C)CN(C(=O)C(N2)CC(=O)[O-])CCOC

Canonical_SMILES COCCN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)NCc1nc2c([nH]1)ccc(n2)C

InChI 1/C23H26N6O5/c1-13-3-5-17-21(25-13)28-19(27-17)11-24-22(32)14-4-6-16-15(9-14)12-29(7-8-34-2)23(33)18(26-16)10-20(30)31/h3-6,9,18,26H,7-8,10-12H2,1-2H3,(H,24,32)(H,30,31)(H,25,27,28)/p-1/fC23H25N6O5/h24,27H/q-1

InChI_3D 1S/C23H26N6O5/c1-13-3-5-17-21(25-13)28-19(27-17)11-24-22(32)14-4-6-16-15(9-14)12-29(7-8-34-2)23(33)18(26-16)10-20(30)31/h3-6,9,18,26H,7-8,10-12H2,1-2H3,(H,24,32)(H,30,31)(H,25,27,28)/t18-/m0/s1

AuxInfo 1/1/N:18,19,8,1,7,2,22,23,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,29,27,26,24,25,28,32,33,31,30,34/E:(30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d9;;;s4;;s5;s12;s10;;s13;s15s17;;s22;s9s13;s11d13;s6s17;d10s11;s12s16s22;s14s20;d12;d14;d15;s15;s19s23;s1;s2;s3;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s29;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-1.717,4.1337,0;-2.4108,4.8617,0;-2.0117,3.1722,0;-3.3897,4.6305,0;-2.9918,2.9407,0;3.7246,1.4039,0;-2.1455,1.5481,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-4.0764,5.3574,0;6.6542,-2.0461,0;-1.9156,.5749,0;4.6553,2.9585,0;4.2937,-.1946,0;5.0806,-.8117,0;-1.4889,2.3115,0;-3.0746,1.9369,0;2.0794,2.1743,0;-3.6747,3.6712,0;3.5069,.4226,0;-1.6856,-.3983,0;4.6973,1.6359,0;-.4979,-1.6589,0;6.3839,2.8486,0;5.6148,4.4005,0;5.8674,-1.4289,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-1.2304,4.2486,0;-2.2684,5.341,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-4.4399,5.014,0;-3.7129,5.7007,0;-4.4198,5.7208,0;6.9628,-1.6527,0;6.3456,-2.4395,0;7.0476,-2.3547,0;-1.429,.6899,0;-2.4022,.4599,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;5.3891,-.4183,0;4.772,-1.2052,0;-.9905,2.2705,0;1.8587,2.6229,0;-2.0496,-.7412,0;

Duplicates CHEMBL108148_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t1.sdf

Formula	C₂₃H₂₅N₆O₅
MW	465.49
InChIKey	IDYPZEYXZKTQSN-SHBQTSFPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.86
logP	1.9069
PSA	149.54
MR	130.14
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.54563
PM7_Total_Energy_ev	-5757.74925
PM7_Electronic_Energy_ev	-51272.58694
PM7_Dipole_Debye	27.2338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.301
PM7_LUMO_Energy_ev	0.759
PM7_COSMO_Area_square_ang	441.26
PM7_COSMO_Volue_cubic_ang	538.45
PM7_Electron_Affinity_ev	-0.759
PM7_Ionization_Energy_ev	5.301
PM7_Energy_Gap_ev	6.06
PM7_Global_Hardness_ev	3.03
PM7_Global_Softness_ev	0.33003300330033003
PM7_Chemical_Potential_ev	-2.271
PM7_Electronigativity_ev	2.271
PM7_Back_Donation_Energy_ev	-0.7575
PM7_Electrophilicity_ev	0.8510628712871288
OPENEYE_Name	2-[(2~{S})-4-(2-methoxyethyl)-7-[(5-methyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate
SMILES	c1cc2c(cc1C(=O)NCc3[nH]c4ccc(nc4n3)C)CN(C(=O)C(N2)CC(=O)[O-])CCOC
Canonical_SMILES	COCCN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)NCc1nc2c([nH]1)ccc(n2)C
InChI	1/C23H26N6O5/c1-13-3-5-17-21(25-13)28-19(27-17)11-24-22(32)14-4-6-16-15(9-14)12-29(7-8-34-2)23(33)18(26-16)10-20(30)31/h3-6,9,18,26H,7-8,10-12H2,1-2H3,(H,24,32)(H,30,31)(H,25,27,28)/p-1/fC23H25N6O5/h24,27H/q-1
InChI_3D	1S/C23H26N6O5/c1-13-3-5-17-21(25-13)28-19(27-17)11-24-22(32)14-4-6-16-15(9-14)12-29(7-8-34-2)23(33)18(26-16)10-20(30)31/h3-6,9,18,26H,7-8,10-12H2,1-2H3,(H,24,32)(H,30,31)(H,25,27,28)/t18-/m0/s1
AuxInfo	1/1/N:18,19,8,1,7,2,22,23,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,29,27,26,24,25,28,32,33,31,30,34/E:(30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d9;;;s4;;s5;s12;s10;;s13;s15s17;;s22;s9s13;s11d13;s6s17;d10s11;s12s16s22;s14s20;d12;d14;d15;s15;s19s23;s1;s2;s3;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s29;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-1.717,4.1337,0;-2.4108,4.8617,0;-2.0117,3.1722,0;-3.3897,4.6305,0;-2.9918,2.9407,0;3.7246,1.4039,0;-2.1455,1.5481,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-4.0764,5.3574,0;6.6542,-2.0461,0;-1.9156,.5749,0;4.6553,2.9585,0;4.2937,-.1946,0;5.0806,-.8117,0;-1.4889,2.3115,0;-3.0746,1.9369,0;2.0794,2.1743,0;-3.6747,3.6712,0;3.5069,.4226,0;-1.6856,-.3983,0;4.6973,1.6359,0;-.4979,-1.6589,0;6.3839,2.8486,0;5.6148,4.4005,0;5.8674,-1.4289,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-1.2304,4.2486,0;-2.2684,5.341,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-4.4399,5.014,0;-3.7129,5.7007,0;-4.4198,5.7208,0;6.9628,-1.6527,0;6.3456,-2.4395,0;7.0476,-2.3547,0;-1.429,.6899,0;-2.4022,.4599,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;5.3891,-.4183,0;4.772,-1.2052,0;-.9905,2.2705,0;1.8587,2.6229,0;-2.0496,-.7412,0;
Duplicates	CHEMBL108148_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t1.sdf