CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106036 (6327)

Formula C₂₃H₂₂N₆O₄

MW 446.46

InChIKey ORWKZRDYWBRYJD-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP 2.03198

PSA 142.42

MR 126.138

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.87599

PM7_Total_Energy_ev -5419.41599

PM7_Electronic_Energy_ev -48473.70616

PM7_Dipole_Debye 5.47858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 422.98

PM7_COSMO_Volue_cubic_ang 523.13

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.871360045146727

OPENEYE_Name 2-[(2~{S})-7-[1~{H}-benzimidazol-2-ylmethyl(cyanomethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid

SMILES C(#N)CN(C(=O)c1ccc2c(c1)CN(C(=O)C(N2)CC(=O)O)C)Cc3nc4ccccc4[nH]3

Canonical_SMILES N#CCN(C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](N2)CC(=O)O)Cc1nc2c([nH]1)cccc2

InChI 1/C23H22N6O4/c1-28-12-15-10-14(6-7-16(15)25-19(23(28)33)11-21(30)31)22(32)29(9-8-24)13-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,9,11-13H2,1H3,(H,26,27)(H,30,31)/f/h26,30H

InChI_3D 1S/C23H22N6O4/c1-28-12-15-10-14(6-7-16(15)25-19(23(28)33)11-21(30)31)22(32)29(9-8-24)13-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,9,11-13H2,1H3,(H,26,27)(H,30,31)/t19-/m0/s1

AuxInfo 1/1/N:20,2,3,5,6,4,7,1,21,8,23,18,22,9,10,13,11,12,19,14,17,16,15,24,27,25,26,28,29,32,33,31,30/E:(2,3)(4,5)(17,18)(26,27)(30,31)/F:20,3,2,6,5,4,7,1,21,8,23,18,22,9,10,13,12,11,19,14,17,16,15,24,27,26,25,28,29,33,32,31,30/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s4d8;s8;d5;d6s11;s7d10;;;s9;;s10;s15;;s1;s14;s17s19;t1;s11d14;s12s14;s13s19;s15s18s20;s16s21s22;d15;d16;d17;s17;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s33;/rC:.8718,-2.7482,0;-4.5468,-6.1634,0;-5.2365,-5.4313,0;-.2322,.9784,0;-3.5736,-5.9306,0;-4.9529,-4.4664,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-3.2823,-4.9739,0;-3.9729,-4.2409,0;1.4584,1.3796,0;-2.4995,-3.5447,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;-.086,-2.4607,0;-1.7716,-2.859,0;4.6553,2.9585,0;1.8296,-3.0356,0;-2.3717,-4.5438,0;-3.4889,-3.3577,0;2.0794,2.1743,0;3.5069,.4226,0;-1.0438,-2.1733,0;4.6973,1.6359,0;-2.2315,-.9126,0;6.3839,2.8486,0;5.6148,4.4005,0;-4.6899,-6.6425,0;-5.7227,-5.5476,0;-.711,1.1223,0;-3.2309,-6.2947,0;-5.2958,-4.1024,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-.2297,-2.9396,0;.0577,-1.9818,0;-2.1145,-2.4951,0;-1.4287,-3.2229,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.7025,-2.9057,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL106036

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106036.sdf

Formula	C₂₃H₂₂N₆O₄
MW	446.46
InChIKey	ORWKZRDYWBRYJD-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	2.03198
PSA	142.42
MR	126.138
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.87599
PM7_Total_Energy_ev	-5419.41599
PM7_Electronic_Energy_ev	-48473.70616
PM7_Dipole_Debye	5.47858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	422.98
PM7_COSMO_Volue_cubic_ang	523.13
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.871360045146727
OPENEYE_Name	2-[(2~{S})-7-[1~{H}-benzimidazol-2-ylmethyl(cyanomethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	C(#N)CN(C(=O)c1ccc2c(c1)CN(C(=O)C(N2)CC(=O)O)C)Cc3nc4ccccc4[nH]3
Canonical_SMILES	N#CCN(C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](N2)CC(=O)O)Cc1nc2c([nH]1)cccc2
InChI	1/C23H22N6O4/c1-28-12-15-10-14(6-7-16(15)25-19(23(28)33)11-21(30)31)22(32)29(9-8-24)13-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,9,11-13H2,1H3,(H,26,27)(H,30,31)/f/h26,30H
InChI_3D	1S/C23H22N6O4/c1-28-12-15-10-14(6-7-16(15)25-19(23(28)33)11-21(30)31)22(32)29(9-8-24)13-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,9,11-13H2,1H3,(H,26,27)(H,30,31)/t19-/m0/s1
AuxInfo	1/1/N:20,2,3,5,6,4,7,1,21,8,23,18,22,9,10,13,11,12,19,14,17,16,15,24,27,25,26,28,29,32,33,31,30/E:(2,3)(4,5)(17,18)(26,27)(30,31)/F:20,3,2,6,5,4,7,1,21,8,23,18,22,9,10,13,12,11,19,14,17,16,15,24,27,26,25,28,29,33,32,31,30/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s4d8;s8;d5;d6s11;s7d10;;;s9;;s10;s15;;s1;s14;s17s19;t1;s11d14;s12s14;s13s19;s15s18s20;s16s21s22;d15;d16;d17;s17;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s33;/rC:.8718,-2.7482,0;-4.5468,-6.1634,0;-5.2365,-5.4313,0;-.2322,.9784,0;-3.5736,-5.9306,0;-4.9529,-4.4664,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-3.2823,-4.9739,0;-3.9729,-4.2409,0;1.4584,1.3796,0;-2.4995,-3.5447,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;-.086,-2.4607,0;-1.7716,-2.859,0;4.6553,2.9585,0;1.8296,-3.0356,0;-2.3717,-4.5438,0;-3.4889,-3.3577,0;2.0794,2.1743,0;3.5069,.4226,0;-1.0438,-2.1733,0;4.6973,1.6359,0;-2.2315,-.9126,0;6.3839,2.8486,0;5.6148,4.4005,0;-4.6899,-6.6425,0;-5.7227,-5.5476,0;-.711,1.1223,0;-3.2309,-6.2947,0;-5.2958,-4.1024,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-.2297,-2.9396,0;.0577,-1.9818,0;-2.1145,-2.4951,0;-1.4287,-3.2229,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.7025,-2.9057,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL106036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106036.sdf