CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110920 (11825)

Formula C₂₂H₂₂N₄O₅

MW 422.44

InChIKey QXVSLFLEZIBLOO-LELJVTLKNA-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 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 2.4031

PSA 115.98

MR 119.497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.79451

PM7_Total_Energy_ev -5219.71609

PM7_Electronic_Energy_ev -45922.0965

PM7_Dipole_Debye 4.58228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 399.42

PM7_COSMO_Volue_cubic_ang 493.41

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.9079768572164286

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

SMILES c1ccc2c(c1)nc(o2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)C)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c(o1)cccc2)C

InChI 1/C22H22N4O5/c1-25-11-14-9-13(7-8-15(14)23-17(22(25)30)10-20(27)28)21(29)26(2)12-19-24-16-5-3-4-6-18(16)31-19/h3-9,17,23H,10-12H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H22N4O5/c1-25-11-14-9-13(7-8-15(14)23-17(22(25)30)10-20(27)28)21(29)26(2)12-19-24-16-5-3-4-6-18(16)31-19/h3-9,17,23H,10-12H2,1-2H3,(H,27,28)/t17-/m0/s1

AuxInfo 1/1/N:19,20,1,2,4,6,3,5,7,22,17,21,8,9,11,10,18,12,13,16,15,14,24,23,25,26,29,31,28,27,30/E:(27,28)/F:19,20,1,2,4,6,3,5,7,22,17,21,8,9,11,10,18,12,13,16,15,14,24,23,25,26,31,29,28,27,30/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;s7;d4;s5d9;d6s10;;;s8;;s9;s14;;;s13;s16s18;s10d13;s11s18;s14s17s19;s15s20s21;d14;d15;d16;s12s13;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s31;/rC:-6.4231,-4.1719,0;-5.7333,-4.9039,0;-.2322,.9784,0;-6.1327,-3.2143,0;.5003,1.6662,0;-4.7532,-4.6784,0;.9648,-.2906,0;;1.6906,.4013,0;-5.1604,-2.9805,0;1.4584,1.3796,0;-4.4699,-3.7134,0;-3.6872,-2.2841,0;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;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-4.6768,-2.0971,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;-3.5594,-3.2829,0;5.6148,4.4005,0;-6.9098,-4.2862,0;-5.8784,-5.3824,0;-.711,1.1223,0;-6.4758,-2.8506,0;.3855,2.1528,0;-4.4103,-5.0423,0;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;-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;6.0628,4.6225,0;

Duplicates CHEMBL110920

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110920.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110920.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110920.sdf

Formula	C₂₂H₂₂N₄O₅
MW	422.44
InChIKey	QXVSLFLEZIBLOO-LELJVTLKNA-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	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	2.4031
PSA	115.98
MR	119.497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.79451
PM7_Total_Energy_ev	-5219.71609
PM7_Electronic_Energy_ev	-45922.0965
PM7_Dipole_Debye	4.58228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	399.42
PM7_COSMO_Volue_cubic_ang	493.41
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.9079768572164286
OPENEYE_Name	2-[(2~{S})-7-[1,3-benzoxazol-2-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)nc(o2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)C)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c(o1)cccc2)C
InChI	1/C22H22N4O5/c1-25-11-14-9-13(7-8-15(14)23-17(22(25)30)10-20(27)28)21(29)26(2)12-19-24-16-5-3-4-6-18(16)31-19/h3-9,17,23H,10-12H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H22N4O5/c1-25-11-14-9-13(7-8-15(14)23-17(22(25)30)10-20(27)28)21(29)26(2)12-19-24-16-5-3-4-6-18(16)31-19/h3-9,17,23H,10-12H2,1-2H3,(H,27,28)/t17-/m0/s1
AuxInfo	1/1/N:19,20,1,2,4,6,3,5,7,22,17,21,8,9,11,10,18,12,13,16,15,14,24,23,25,26,29,31,28,27,30/E:(27,28)/F:19,20,1,2,4,6,3,5,7,22,17,21,8,9,11,10,18,12,13,16,15,14,24,23,25,26,31,29,28,27,30/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;s7;d4;s5d9;d6s10;;;s8;;s9;s14;;;s13;s16s18;s10d13;s11s18;s14s17s19;s15s20s21;d14;d15;d16;s12s13;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s31;/rC:-6.4231,-4.1719,0;-5.7333,-4.9039,0;-.2322,.9784,0;-6.1327,-3.2143,0;.5003,1.6662,0;-4.7532,-4.6784,0;.9648,-.2906,0;;1.6906,.4013,0;-5.1604,-2.9805,0;1.4584,1.3796,0;-4.4699,-3.7134,0;-3.6872,-2.2841,0;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;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-4.6768,-2.0971,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;-3.5594,-3.2829,0;5.6148,4.4005,0;-6.9098,-4.2862,0;-5.8784,-5.3824,0;-.711,1.1223,0;-6.4758,-2.8506,0;.3855,2.1528,0;-4.4103,-5.0423,0;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;-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;6.0628,4.6225,0;
Duplicates	CHEMBL110920
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110920.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110920.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110920.sdf