CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110180_t1 (10993)

Formula C₂₁H₂₁N₆O₄

MW 421.43

InChIKey FWZQYRSTSNFMQB-IVRVHZCPNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP 1.8903

PSA 140.31

MR 119.441

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.58959

PM7_Total_Energy_ev -5163.29338

PM7_Electronic_Energy_ev -42015.65631

PM7_Dipole_Debye 26.22953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.354

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 422.55

PM7_COSMO_Volue_cubic_ang 472.57

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 5.354

PM7_Energy_Gap_ev 6.159

PM7_Global_Hardness_ev 3.0795

PM7_Global_Softness_ev 0.324728040266277

PM7_Chemical_Potential_ev -2.2745

PM7_Electronigativity_ev 2.2745

PM7_Back_Donation_Energy_ev -0.769875

PM7_Electrophilicity_ev 0.839965944146777

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

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)NCc1nc2c([nH]1)ccc(n2)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)/p-1/fC21H21N6O4/h22,25H/q-1

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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d9;;;s4;;s5;s12;s10;;s13;s15s17;s9s13;s11d13;s6s17;d10s11;s12s16s19;s14s20;d12;d14;d15;s15;s1;s2;s3;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s27;/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;-.9905,2.2705,0;1.8587,2.6229,0;-2.0496,-.7412,0;

Duplicates CHEMBL110180_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t1.sdf

Formula	C₂₁H₂₁N₆O₄
MW	421.43
InChIKey	FWZQYRSTSNFMQB-IVRVHZCPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	1.8903
PSA	140.31
MR	119.441
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.58959
PM7_Total_Energy_ev	-5163.29338
PM7_Electronic_Energy_ev	-42015.65631
PM7_Dipole_Debye	26.22953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.354
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	422.55
PM7_COSMO_Volue_cubic_ang	472.57
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	5.354
PM7_Energy_Gap_ev	6.159
PM7_Global_Hardness_ev	3.0795
PM7_Global_Softness_ev	0.324728040266277
PM7_Chemical_Potential_ev	-2.2745
PM7_Electronigativity_ev	2.2745
PM7_Back_Donation_Energy_ev	-0.769875
PM7_Electrophilicity_ev	0.839965944146777
OPENEYE_Name	2-[(2~{S})-4-methyl-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-])C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)NCc1nc2c([nH]1)ccc(n2)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)/p-1/fC21H21N6O4/h22,25H/q-1
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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d9;;;s4;;s5;s12;s10;;s13;s15s17;s9s13;s11d13;s6s17;d10s11;s12s16s19;s14s20;d12;d14;d15;s15;s1;s2;s3;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s27;/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;-.9905,2.2705,0;1.8587,2.6229,0;-2.0496,-.7412,0;
Duplicates	CHEMBL110180_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110180_t1.sdf