CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107927_t0 (8487)

Formula C₂₁H₂₂N₆O₄

MW 422.44

InChIKey VPPZGLXMAAPXBC-VOBGIRPBNA-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 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 -2.47

logP 1.5332

PSA 131.52

MR 119.377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.58929

PM7_Total_Energy_ev -5173.49239

PM7_Electronic_Energy_ev -42798.0545

PM7_Dipole_Debye 7.02731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 420.4

PM7_COSMO_Volue_cubic_ang 486.15

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 3.322807763975155

OPENEYE_Name 2-[(2~{S})-7-[4~{H}-imidazo[4,5-b]pyridin-2-ylmethyl(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-4ccc[nH]c4n3)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)ccc[nH]2)C

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

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

AuxInfo 1/1/N:18,19,7,8,1,2,9,3,21,16,20,4,5,6,10,17,13,15,11,14,12,25,24,22,23,26,27,30,31,29,28/E:(28,29)/F:18,19,7,8,1,2,9,3,21,16,20,4,5,6,10,17,13,15,11,14,12,25,24,22,23,26,27,31,30,29,28/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d7;d8;s10;;;s4;;s5;s12;;;s13;s15s17;s10d13;d11s13;s6s17;s9s11;s12s16s18;s14s19s20;d12;d14;d15;s15;s1;s2;s3;s7;s8;s9;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s31;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.7333,-4.904,0;-4.7532,-4.6784,0;-6.423,-4.1719,0;-4.4698,-3.7134,0;-5.1604,-2.9805,0;3.7246,1.4039,0;-3.6872,-2.2841,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-3.5594,-3.2829,0;-4.6768,-2.0971,0;2.0794,2.1743,0;-6.1327,-3.2143,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-5.8783,-5.3824,0;-4.4103,-5.0423,0;-6.9098,-4.2863,0;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;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;-6.4758,-2.8506,0;6.0628,4.6225,0;

Duplicates CHEMBL107927_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107927_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107927_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107927_t0.sdf

Formula	C₂₁H₂₂N₆O₄
MW	422.44
InChIKey	VPPZGLXMAAPXBC-VOBGIRPBNA-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	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	-2.47
logP	1.5332
PSA	131.52
MR	119.377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.58929
PM7_Total_Energy_ev	-5173.49239
PM7_Electronic_Energy_ev	-42798.0545
PM7_Dipole_Debye	7.02731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	420.4
PM7_COSMO_Volue_cubic_ang	486.15
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	3.322807763975155
OPENEYE_Name	2-[(2~{S})-7-[4~{H}-imidazo[4,5-b]pyridin-2-ylmethyl(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-4ccc[nH]c4n3)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)ccc[nH]2)C
InChI	1/C21H22N6O4/c1-26-10-13-8-12(5-6-14(13)23-16(21(26)31)9-18(28)29)20(30)27(2)11-17-24-15-4-3-7-22-19(15)25-17/h3-8,16,23H,9-11H2,1-2H3,(H,28,29)(H,22,24,25)/f/h22,28H
InChI_3D	1S/C21H22N6O4/c1-26-10-13-8-12(5-6-14(13)23-16(21(26)31)9-18(28)29)20(30)27(2)11-17-24-15-4-3-7-22-19(15)25-17/h3-8,16,23H,9-11H2,1-2H3,(H,28,29)(H,22,24,25)/t16-/m0/s1
AuxInfo	1/1/N:18,19,7,8,1,2,9,3,21,16,20,4,5,6,10,17,13,15,11,14,12,25,24,22,23,26,27,30,31,29,28/E:(28,29)/F:18,19,7,8,1,2,9,3,21,16,20,4,5,6,10,17,13,15,11,14,12,25,24,22,23,26,27,31,30,29,28/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;d7;d8;s10;;;s4;;s5;s12;;;s13;s15s17;s10d13;d11s13;s6s17;s9s11;s12s16s18;s14s19s20;d12;d14;d15;s15;s1;s2;s3;s7;s8;s9;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s31;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.7333,-4.904,0;-4.7532,-4.6784,0;-6.423,-4.1719,0;-4.4698,-3.7134,0;-5.1604,-2.9805,0;3.7246,1.4039,0;-3.6872,-2.2841,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-3.5594,-3.2829,0;-4.6768,-2.0971,0;2.0794,2.1743,0;-6.1327,-3.2143,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-5.8783,-5.3824,0;-4.4103,-5.0423,0;-6.9098,-4.2863,0;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;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;-6.4758,-2.8506,0;6.0628,4.6225,0;
Duplicates	CHEMBL107927_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107927_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107927_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107927_t0.sdf