CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110130_t1 (10925)

Formula C₂₂H₂₁N₆O₆

MW 465.44

InChIKey HNEVBCGJVYCVNV-KBCDQXLKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.98

logP 2.5696

PSA 164.45

MR 130.404

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.49602

PM7_Total_Energy_ev -5873.75083

PM7_Electronic_Energy_ev -52793.37939

PM7_Dipole_Debye 18.82831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.541

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 411.8

PM7_COSMO_Volue_cubic_ang 519.22

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 5.541

PM7_Energy_Gap_ev 5.924

PM7_Global_Hardness_ev 2.962

PM7_Global_Softness_ev 0.337609723160027

PM7_Chemical_Potential_ev -2.579

PM7_Electronigativity_ev 2.579

PM7_Back_Donation_Energy_ev -0.7405

PM7_Electrophilicity_ev 1.1227618163403106

OPENEYE_Name 2-[(2~{S})-4-methyl-7-[methyl-[(5-nitro-1~{H}-benzimidazol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate

SMILES c1cc2c(cc1C(=O)N(C)Cc3nc4cc(ccc4[nH]3)N(=O)=O)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([nH]1)ccc(c2)N(=O)=O)C

InChI 1/C22H22N6O6/c1-26-10-13-7-12(3-5-15(13)23-18(22(26)32)9-20(29)30)21(31)27(2)11-19-24-16-6-4-14(28(33)34)8-17(16)25-19/h3-8,18,23H,9-11H2,1-2H3,(H,24,25)(H,29,30)/p-1/fC22H21N6O6/h24H/q-1

InChI_3D 1S/C22H22N6O6/c1-26-10-13-7-12(3-5-15(13)23-18(22(26)32)9-20(29)30)21(31)27(2)11-19-24-16-6-4-14(28(33)34)8-17(16)25-19/h3-8,18,23H,9-11H2,1-2H3,(H,24,25)(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:19,20,1,4,3,2,5,6,22,17,21,7,8,12,11,10,9,18,13,16,15,14,25,24,23,26,27,28,32,34,31,30,29,33/E:(29,30)(33,34)/F:m/E:m/CRV:28.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s6;s2d9;s3d8;s4d6;;;s7;;s8;s14;;;s13;s16s18;s9d13;s10s13;s11s18;s14s17s19;s15s20s21;s12;d28;d14;d15;d16;d28;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:-.2322,.9784,0;-4.7532,-4.6784,0;.5003,1.6662,0;-5.7333,-4.904,0;.9648,-.2906,0;-6.1327,-3.2143,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-6.423,-4.1719,0;-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;-3.5594,-3.2829,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;-7.3965,-4.4006,0;-8.0813,-3.6718,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;-7.6853,-5.358,0;5.6148,4.4005,0;-.711,1.1223,0;-4.4103,-5.0423,0;.3855,2.1528,0;-5.8783,-5.3824,0;1.081,-.7769,0;-6.4758,-2.8506,0;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;-3.1208,-3.5231,0;1.8587,2.6229,0;

Duplicates CHEMBL110130_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110130_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110130_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110130_t1.sdf

Formula	C₂₂H₂₁N₆O₆
MW	465.44
InChIKey	HNEVBCGJVYCVNV-KBCDQXLKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.98
logP	2.5696
PSA	164.45
MR	130.404
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.49602
PM7_Total_Energy_ev	-5873.75083
PM7_Electronic_Energy_ev	-52793.37939
PM7_Dipole_Debye	18.82831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.541
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	411.8
PM7_COSMO_Volue_cubic_ang	519.22
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	5.541
PM7_Energy_Gap_ev	5.924
PM7_Global_Hardness_ev	2.962
PM7_Global_Softness_ev	0.337609723160027
PM7_Chemical_Potential_ev	-2.579
PM7_Electronigativity_ev	2.579
PM7_Back_Donation_Energy_ev	-0.7405
PM7_Electrophilicity_ev	1.1227618163403106
OPENEYE_Name	2-[(2~{S})-4-methyl-7-[methyl-[(5-nitro-1~{H}-benzimidazol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate
SMILES	c1cc2c(cc1C(=O)N(C)Cc3nc4cc(ccc4[nH]3)N(=O)=O)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([nH]1)ccc(c2)N(=O)=O)C
InChI	1/C22H22N6O6/c1-26-10-13-7-12(3-5-15(13)23-18(22(26)32)9-20(29)30)21(31)27(2)11-19-24-16-6-4-14(28(33)34)8-17(16)25-19/h3-8,18,23H,9-11H2,1-2H3,(H,24,25)(H,29,30)/p-1/fC22H21N6O6/h24H/q-1
InChI_3D	1S/C22H22N6O6/c1-26-10-13-7-12(3-5-15(13)23-18(22(26)32)9-20(29)30)21(31)27(2)11-19-24-16-6-4-14(28(33)34)8-17(16)25-19/h3-8,18,23H,9-11H2,1-2H3,(H,24,25)(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:19,20,1,4,3,2,5,6,22,17,21,7,8,12,11,10,9,18,13,16,15,14,25,24,23,26,27,28,32,34,31,30,29,33/E:(29,30)(33,34)/F:m/E:m/CRV:28.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s6;s2d9;s3d8;s4d6;;;s7;;s8;s14;;;s13;s16s18;s9d13;s10s13;s11s18;s14s17s19;s15s20s21;s12;d28;d14;d15;d16;d28;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:-.2322,.9784,0;-4.7532,-4.6784,0;.5003,1.6662,0;-5.7333,-4.904,0;.9648,-.2906,0;-6.1327,-3.2143,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-6.423,-4.1719,0;-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;-3.5594,-3.2829,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;-7.3965,-4.4006,0;-8.0813,-3.6718,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;-7.6853,-5.358,0;5.6148,4.4005,0;-.711,1.1223,0;-4.4103,-5.0423,0;.3855,2.1528,0;-5.8783,-5.3824,0;1.081,-.7769,0;-6.4758,-2.8506,0;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;-3.1208,-3.5231,0;1.8587,2.6229,0;
Duplicates	CHEMBL110130_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110130_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110130_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110130_t1.sdf