CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108148_t0 (8710)

Formula C₂₃H₂₆N₆O₅

MW 466.5

InChIKey IDYPZEYXZKTQSN-PAXXRPRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.71

logP 1.9069

PSA 149.54

MR 130.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.3998

PM7_Total_Energy_ev -5768.6183

PM7_Electronic_Energy_ev -52404.89949

PM7_Dipole_Debye 7.81001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 440.11

PM7_COSMO_Volue_cubic_ang 551.97

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.2507462027064347

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

SMILES c1cc2c(cc1C(=O)NCc3nc-4ccc([nH]c4n3)C)CN(C(=O)C(N2)CC(=O)O)CCOC

Canonical_SMILES COCCN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)NCc1nc2c(n1)ccc([nH]2)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)/f/h24-25,30H

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:18,19,8,1,7,2,22,23,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,29,27,26,24,25,28,33,32,31,30,34/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d7;d8;s9;;;s4;;s5;s12;s10;;s13;s15s17;;s22;s9d13;d11s13;s6s17;s10s11;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;s26;s27;s29;s33;/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;1.8587,2.6229,0;-4.1614,3.5566,0;-2.0496,-.7412,0;6.0628,4.6225,0;

Duplicates CHEMBL108148_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t0.sdf

Formula	C₂₃H₂₆N₆O₅
MW	466.5
InChIKey	IDYPZEYXZKTQSN-PAXXRPRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.71
logP	1.9069
PSA	149.54
MR	130.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.3998
PM7_Total_Energy_ev	-5768.6183
PM7_Electronic_Energy_ev	-52404.89949
PM7_Dipole_Debye	7.81001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	440.11
PM7_COSMO_Volue_cubic_ang	551.97
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.2507462027064347
OPENEYE_Name	2-[(2~{S})-4-(2-methoxyethyl)-7-[(5-methyl-4~{H}-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc2c(cc1C(=O)NCc3nc-4ccc([nH]c4n3)C)CN(C(=O)C(N2)CC(=O)O)CCOC
Canonical_SMILES	COCCN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)NCc1nc2c(n1)ccc([nH]2)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)/f/h24-25,30H
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:18,19,8,1,7,2,22,23,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,29,27,26,24,25,28,33,32,31,30,34/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d7;d8;s9;;;s4;;s5;s12;s10;;s13;s15s17;;s22;s9d13;d11s13;s6s17;s10s11;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;s26;s27;s29;s33;/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;1.8587,2.6229,0;-4.1614,3.5566,0;-2.0496,-.7412,0;6.0628,4.6225,0;
Duplicates	CHEMBL108148_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108148_t0.sdf