CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110180_t0 (10992)

Formula C₂₁H₂₂N₆O₄

MW 422.44

InChIKey FWZQYRSTSNFMQB-QUORDBOKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP 1.8903

PSA 140.31

MR 119.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.15773

PM7_Total_Energy_ev -5174.12366

PM7_Electronic_Energy_ev -41571.62476

PM7_Dipole_Debye 10.40525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 433.78

PM7_COSMO_Volue_cubic_ang 478.9

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 3.354959273527793

OPENEYE_Name 2-[(2~{S})-4-methyl-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)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)NCc1nc2c(n1)ccc([nH]2)C

InChI 1/C21H22N6O4/c1-11-3-5-15-19(23-11)26-17(25-15)9-22-20(30)12-4-6-14-13(7-12)10-27(2)21(31)16(24-14)8-18(28)29/h3-7,16,24H,8-10H2,1-2H3,(H,22,30)(H,28,29)(H,23,25,26)/f/h22-23,28H

InChI_3D 1S/C21H22N6O4/c1-11-3-5-15-19(23-11)26-17(25-15)9-22-20(30)12-4-6-14-13(7-12)10-27(2)21(31)16(24-14)8-18(28)29/h3-7,16,24H,8-10H2,1-2H3,(H,22,30)(H,28,29)(H,23,25,26)/t16-/m0/s1

AuxInfo 1/1/N:18,19,8,1,7,2,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,27,25,24,22,23,26,30,31,29,28/E:(28,29)/F:18,19,8,1,7,2,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,27,25,24,22,23,26,31,30,29,28/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d7;d8;s9;;;s4;;s5;s12;s10;;s13;s15s17;s9d13;d11s13;s6s17;s10s11;s12s16s19;s14s20;d12;d14;d15;s15;s1;s2;s3;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s27;s31;/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;4.2937,-.1946,0;-1.9156,.5749,0;4.6553,2.9585,0;-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;-.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;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.429,.6899,0;-2.4022,.4599,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;-4.1614,3.5566,0;-2.0496,-.7412,0;6.0628,4.6225,0;

Duplicates CHEMBL110180_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t0.sdf

Formula	C₂₁H₂₂N₆O₄
MW	422.44
InChIKey	FWZQYRSTSNFMQB-QUORDBOKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	1.8903
PSA	140.31
MR	119.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.15773
PM7_Total_Energy_ev	-5174.12366
PM7_Electronic_Energy_ev	-41571.62476
PM7_Dipole_Debye	10.40525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	433.78
PM7_COSMO_Volue_cubic_ang	478.9
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	3.354959273527793
OPENEYE_Name	2-[(2~{S})-4-methyl-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)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)NCc1nc2c(n1)ccc([nH]2)C
InChI	1/C21H22N6O4/c1-11-3-5-15-19(23-11)26-17(25-15)9-22-20(30)12-4-6-14-13(7-12)10-27(2)21(31)16(24-14)8-18(28)29/h3-7,16,24H,8-10H2,1-2H3,(H,22,30)(H,28,29)(H,23,25,26)/f/h22-23,28H
InChI_3D	1S/C21H22N6O4/c1-11-3-5-15-19(23-11)26-17(25-15)9-22-20(30)12-4-6-14-13(7-12)10-27(2)21(31)16(24-14)8-18(28)29/h3-7,16,24H,8-10H2,1-2H3,(H,22,30)(H,28,29)(H,23,25,26)/t16-/m0/s1
AuxInfo	1/1/N:18,19,8,1,7,2,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,27,25,24,22,23,26,30,31,29,28/E:(28,29)/F:18,19,8,1,7,2,3,21,20,16,10,4,5,6,9,17,13,15,11,14,12,27,25,24,22,23,26,31,30,29,28/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d7;d8;s9;;;s4;;s5;s12;s10;;s13;s15s17;s9d13;d11s13;s6s17;s10s11;s12s16s19;s14s20;d12;d14;d15;s15;s1;s2;s3;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s27;s31;/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;4.2937,-.1946,0;-1.9156,.5749,0;4.6553,2.9585,0;-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;-.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;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.429,.6899,0;-2.4022,.4599,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;-4.1614,3.5566,0;-2.0496,-.7412,0;6.0628,4.6225,0;
Duplicates	CHEMBL110180_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t0.sdf