CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110395_t0 (11237)

Formula C₂₃H₂₆N₆O₄

MW 450.5

InChIKey NHOGMSUOJBIVKK-VPAXAAOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

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 -1.94

logP 2.15

PSA 131.52

MR 129.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.14027

PM7_Total_Energy_ev -5473.91717

PM7_Electronic_Energy_ev -50616.58607

PM7_Dipole_Debye 8.19854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 426.86

PM7_COSMO_Volue_cubic_ang 536.21

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 3.126197630233522

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

SMILES c1cc2c(cc1C(=O)N(C)Cc3nc-4c(cc([nH]c4n3)C)C)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c(n1)c(C)cc([nH]2)C)C

InChI 1/C23H26N6O4/c1-12-7-13(2)24-21-20(12)26-18(27-21)11-29(4)22(32)14-5-6-16-15(8-14)10-28(3)23(33)17(25-16)9-19(30)31/h5-8,17,25H,9-11H2,1-4H3,(H,30,31)(H,24,26,27)/f/h24,30H

InChI_3D 1S/C23H26N6O4/c1-12-7-13(2)24-21-20(12)26-18(27-21)11-29(4)22(32)14-5-6-16-15(8-14)10-28(3)23(33)17(25-16)9-19(30)31/h5-8,17,25H,9-11H2,1-4H3,(H,30,31)(H,24,26,27)/t17-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,7,3,23,16,22,8,10,4,5,6,17,13,15,9,11,14,12,27,26,24,25,28,29,32,33,31,30/E:(30,31)/F:18,19,20,21,1,2,7,3,23,16,22,8,10,4,5,6,17,13,15,9,11,14,12,27,26,24,25,28,29,33,32,31,30/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d8;d7;s9;;;s4;;s5;s12;s8;s10;;;s13;s15s17;s9d13;d11s13;s6s17;s10s11;s12s16s20;s14s21s22;d12;d14;d15;s15;s1;s2;s3;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s33;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.1874,-4.3897,0;-4.2073,-4.164,0;-3.9239,-3.1991,0;-5.8771,-3.6576,0;-4.6146,-2.4662,0;3.7246,1.4039,0;-3.1413,-1.7698,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-3.5215,-4.8918,0;-7.5808,-4.0578,0;4.2937,-.1946,0;-1.9156,.5749,0;-2.4135,-1.084,0;4.6553,2.9585,0;-3.0135,-2.7686,0;-4.131,-1.5827,0;2.0794,2.1743,0;-5.5869,-2.7,0;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;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-5.3325,-4.8681,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-3.8854,-5.2347,0;-3.1576,-4.549,0;-3.1786,-5.2557,0;-7.6951,-3.571,0;-7.4665,-4.5445,0;-8.0675,-4.1721,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.429,.6899,0;-2.4022,.4599,0;-2.0306,1.0615,0;-2.0706,-1.448,0;-2.7564,-.7201,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;-5.93,-2.3363,0;6.0628,4.6225,0;

Duplicates CHEMBL110395_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110395_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110395_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110395_t0.sdf

Formula	C₂₃H₂₆N₆O₄
MW	450.5
InChIKey	NHOGMSUOJBIVKK-VPAXAAOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
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	-1.94
logP	2.15
PSA	131.52
MR	129.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.14027
PM7_Total_Energy_ev	-5473.91717
PM7_Electronic_Energy_ev	-50616.58607
PM7_Dipole_Debye	8.19854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	426.86
PM7_COSMO_Volue_cubic_ang	536.21
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	3.126197630233522
OPENEYE_Name	2-[(2~{S})-7-[(5,7-dimethyl-4~{H}-imidazo[4,5-b]pyridin-2-yl)methyl-methyl-carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc2c(cc1C(=O)N(C)Cc3nc-4c(cc([nH]c4n3)C)C)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c(n1)c(C)cc([nH]2)C)C
InChI	1/C23H26N6O4/c1-12-7-13(2)24-21-20(12)26-18(27-21)11-29(4)22(32)14-5-6-16-15(8-14)10-28(3)23(33)17(25-16)9-19(30)31/h5-8,17,25H,9-11H2,1-4H3,(H,30,31)(H,24,26,27)/f/h24,30H
InChI_3D	1S/C23H26N6O4/c1-12-7-13(2)24-21-20(12)26-18(27-21)11-29(4)22(32)14-5-6-16-15(8-14)10-28(3)23(33)17(25-16)9-19(30)31/h5-8,17,25H,9-11H2,1-4H3,(H,30,31)(H,24,26,27)/t17-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,7,3,23,16,22,8,10,4,5,6,17,13,15,9,11,14,12,27,26,24,25,28,29,32,33,31,30/E:(30,31)/F:18,19,20,21,1,2,7,3,23,16,22,8,10,4,5,6,17,13,15,9,11,14,12,27,26,24,25,28,29,33,32,31,30/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d8;d7;s9;;;s4;;s5;s12;s8;s10;;;s13;s15s17;s9d13;d11s13;s6s17;s10s11;s12s16s20;s14s21s22;d12;d14;d15;s15;s1;s2;s3;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s33;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.1874,-4.3897,0;-4.2073,-4.164,0;-3.9239,-3.1991,0;-5.8771,-3.6576,0;-4.6146,-2.4662,0;3.7246,1.4039,0;-3.1413,-1.7698,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-3.5215,-4.8918,0;-7.5808,-4.0578,0;4.2937,-.1946,0;-1.9156,.5749,0;-2.4135,-1.084,0;4.6553,2.9585,0;-3.0135,-2.7686,0;-4.131,-1.5827,0;2.0794,2.1743,0;-5.5869,-2.7,0;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;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-5.3325,-4.8681,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-3.8854,-5.2347,0;-3.1576,-4.549,0;-3.1786,-5.2557,0;-7.6951,-3.571,0;-7.4665,-4.5445,0;-8.0675,-4.1721,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.429,.6899,0;-2.4022,.4599,0;-2.0306,1.0615,0;-2.0706,-1.448,0;-2.7564,-.7201,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;-5.93,-2.3363,0;6.0628,4.6225,0;
Duplicates	CHEMBL110395_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110395_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110395_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110395_t0.sdf