CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110083 (10868)

Formula C₂₄H₂₇N₅O₆

MW 481.51

InChIKey NLZPVKJFFHYJNR-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.89

logP 2.1554

PSA 137.09

MR 134.566

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.35033

PM7_Total_Energy_ev -6014.27468

PM7_Electronic_Energy_ev -56801.39403

PM7_Dipole_Debye 5.59985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 442.12

PM7_COSMO_Volue_cubic_ang 566.46

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.3468595208070617

OPENEYE_Name 2-[(2~{S})-7-[(4,7-dimethoxy-1~{H}-benzimidazol-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)Cc3nc4c([nH]3)c(ccc4OC)OC)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES COc1ccc(c2c1[nH]c(n2)CN(C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](N2)CC(=O)O)C)OC

InChI 1/C24H27N5O6/c1-28-11-14-9-13(5-6-15(14)25-16(24(28)33)10-20(30)31)23(32)29(2)12-19-26-21-17(34-3)7-8-18(35-4)22(21)27-19/h5-9,16,25H,10-12H2,1-4H3,(H,26,27)(H,30,31)/f/h26,30H

InChI_3D 1S/C24H27N5O6/c1-28-11-14-9-13(5-6-15(14)25-16(24(28)33)10-20(30)31)23(32)29(2)12-19-26-21-17(34-3)7-8-18(35-4)22(21)27-19/h5-9,16,25H,10-12H2,1-4H3,(H,26,27)(H,30,31)/t16-/m0/s1

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,24,17,23,6,7,10,18,11,12,13,16,8,9,15,14,27,25,26,28,29,32,33,31,30,34,35/E:(3,4)(7,8)(17,18)(21,22)(26,27)(30,31)(34,35)/F:19,20,22,21,1,2,4,3,5,24,17,23,6,7,10,18,12,11,13,16,9,8,15,14,27,26,25,28,29,33,32,31,30,35,34/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s5;;s8;s2d7;s3d8;s4d9;;;s6;;s7;s14;;;;;s13;s16s18;s8d13;s9s13;s10s18;s14s17s19;s15s20s23;d14;d15;d16;s16;s11s21;s12s22;s1;s2;s3;s4;s5;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;s33;/rC:-.2322,.9784,0;.5003,1.6662,0;-6.423,-4.1719,0;-5.7333,-4.904,0;.9648,-.2906,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;-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;-6.5321,-1.5289,0;-4.3548,-6.364,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-4.6768,-2.0971,0;-3.5594,-3.2829,0;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;5.6148,4.4005,0;-6.8189,-2.4869,0;-4.0674,-5.4062,0;-.711,1.1223,0;.3855,2.1528,0;-6.9098,-4.2863,0;-5.8783,-5.3825,0;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;-6.0531,-1.6723,0;-7.0111,-1.3855,0;-6.3886,-1.0499,0;-4.8337,-6.2203,0;-3.8759,-6.5077,0;-4.4985,-6.8429,0;-3.3022,-1.2344,0;-2.6165,-1.9623,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL110083

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110083.sdf

Formula	C₂₄H₂₇N₅O₆
MW	481.51
InChIKey	NLZPVKJFFHYJNR-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.89
logP	2.1554
PSA	137.09
MR	134.566
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.35033
PM7_Total_Energy_ev	-6014.27468
PM7_Electronic_Energy_ev	-56801.39403
PM7_Dipole_Debye	5.59985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	442.12
PM7_COSMO_Volue_cubic_ang	566.46
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.3468595208070617
OPENEYE_Name	2-[(2~{S})-7-[(4,7-dimethoxy-1~{H}-benzimidazol-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)Cc3nc4c([nH]3)c(ccc4OC)OC)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	COc1ccc(c2c1[nH]c(n2)CN(C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](N2)CC(=O)O)C)OC
InChI	1/C24H27N5O6/c1-28-11-14-9-13(5-6-15(14)25-16(24(28)33)10-20(30)31)23(32)29(2)12-19-26-21-17(34-3)7-8-18(35-4)22(21)27-19/h5-9,16,25H,10-12H2,1-4H3,(H,26,27)(H,30,31)/f/h26,30H
InChI_3D	1S/C24H27N5O6/c1-28-11-14-9-13(5-6-15(14)25-16(24(28)33)10-20(30)31)23(32)29(2)12-19-26-21-17(34-3)7-8-18(35-4)22(21)27-19/h5-9,16,25H,10-12H2,1-4H3,(H,26,27)(H,30,31)/t16-/m0/s1
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,24,17,23,6,7,10,18,11,12,13,16,8,9,15,14,27,25,26,28,29,32,33,31,30,34,35/E:(3,4)(7,8)(17,18)(21,22)(26,27)(30,31)(34,35)/F:19,20,22,21,1,2,4,3,5,24,17,23,6,7,10,18,12,11,13,16,9,8,15,14,27,26,25,28,29,33,32,31,30,35,34/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s5;;s8;s2d7;s3d8;s4d9;;;s6;;s7;s14;;;;;s13;s16s18;s8d13;s9s13;s10s18;s14s17s19;s15s20s23;d14;d15;d16;s16;s11s21;s12s22;s1;s2;s3;s4;s5;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;s33;/rC:-.2322,.9784,0;.5003,1.6662,0;-6.423,-4.1719,0;-5.7333,-4.904,0;.9648,-.2906,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;-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;-6.5321,-1.5289,0;-4.3548,-6.364,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-4.6768,-2.0971,0;-3.5594,-3.2829,0;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;5.6148,4.4005,0;-6.8189,-2.4869,0;-4.0674,-5.4062,0;-.711,1.1223,0;.3855,2.1528,0;-6.9098,-4.2863,0;-5.8783,-5.3825,0;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;-6.0531,-1.6723,0;-7.0111,-1.3855,0;-6.3886,-1.0499,0;-4.8337,-6.2203,0;-3.8759,-6.5077,0;-4.4985,-6.8429,0;-3.3022,-1.2344,0;-2.6165,-1.9623,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL110083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110083.sdf