CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106456 (6803)

Formula C₂₂H₂₄N₆O₄

MW 436.47

InChIKey JQYCFEBYEBNEHP-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP 2.3016

PSA 144.65

MR 125.986

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.13611

PM7_Total_Energy_ev -5324.58962

PM7_Electronic_Energy_ev -48047.48157

PM7_Dipole_Debye 3.45256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 410.38

PM7_COSMO_Volue_cubic_ang 512.76

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.332484550388553

OPENEYE_Name 2-[(2~{S})-7-[(4-amino-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(c(c1)N)nc([nH]2)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([nH]1)cccc2N)C

InChI 1/C22H24N6O4/c1-27-10-13-8-12(6-7-15(13)24-17(22(27)32)9-19(29)30)21(31)28(2)11-18-25-16-5-3-4-14(23)20(16)26-18/h3-8,17,24H,9-11,23H2,1-2H3,(H,25,26)(H,29,30)/f/h25,29H

InChI_3D 1S/C22H24N6O4/c1-27-10-13-8-12(6-7-15(13)24-17(22(27)32)9-19(29)30)21(31)28(2)11-18-25-16-5-3-4-14(23)20(16)26-18/h3-8,17,24H,9-11,23H2,1-2H3,(H,25,26)(H,29,30)/t17-/m0/s1

AuxInfo 1/1/N:19,20,1,5,3,2,4,6,22,17,21,7,8,12,11,10,18,13,16,9,15,14,27,25,24,23,26,28,31,32,30,29/E:(29,30)/F:19,20,1,5,3,2,4,6,22,17,21,7,8,12,11,10,18,13,16,9,15,14,27,25,24,23,26,28,32,31,30,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s6;;s3d9;s4d8;d5s9;;;s7;;s8;s14;;;s13;s16s18;s9d13;s10s13;s11s18;s14s17s19;s12;s15s20s21;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s27;s27;s32;/rC:-2.9567,4.3474,0;-.2322,.9784,0;-2.2629,3.6194,0;.5003,1.6662,0;-3.9356,4.1161,0;.9648,-.2906,0;;1.6906,.4013,0;-3.5377,2.4263,0;-2.5576,2.6579,0;1.4584,1.3796,0;-4.2206,3.1569,0;-2.6914,1.0338,0;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;-2.9594,-1.5983,0;-2.4615,.0606,0;4.6553,2.9585,0;-3.6205,1.4226,0;-2.0347,1.7972,0;2.0794,2.1743,0;3.5069,.4226,0;-5.1939,2.9276,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-2.8143,4.8267,0;-.711,1.1223,0;-1.7762,3.7343,0;.3855,2.1528,0;-4.2789,4.4796,0;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;-3.3022,-1.2344,0;-2.6165,-1.9623,0;-3.3233,-1.9412,0;-1.9749,.1756,0;-2.9481,-.0544,0;4.8773,2.5105,0;4.4333,3.4065,0;-1.5364,1.7562,0;1.8587,2.6229,0;-5.3379,2.4488,0;-5.5366,3.2917,0;6.0628,4.6225,0;

Duplicates CHEMBL106456

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106456.sdf

Formula	C₂₂H₂₄N₆O₄
MW	436.47
InChIKey	JQYCFEBYEBNEHP-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	2.3016
PSA	144.65
MR	125.986
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.13611
PM7_Total_Energy_ev	-5324.58962
PM7_Electronic_Energy_ev	-48047.48157
PM7_Dipole_Debye	3.45256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	410.38
PM7_COSMO_Volue_cubic_ang	512.76
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.332484550388553
OPENEYE_Name	2-[(2~{S})-7-[(4-amino-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(c(c1)N)nc([nH]2)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([nH]1)cccc2N)C
InChI	1/C22H24N6O4/c1-27-10-13-8-12(6-7-15(13)24-17(22(27)32)9-19(29)30)21(31)28(2)11-18-25-16-5-3-4-14(23)20(16)26-18/h3-8,17,24H,9-11,23H2,1-2H3,(H,25,26)(H,29,30)/f/h25,29H
InChI_3D	1S/C22H24N6O4/c1-27-10-13-8-12(6-7-15(13)24-17(22(27)32)9-19(29)30)21(31)28(2)11-18-25-16-5-3-4-14(23)20(16)26-18/h3-8,17,24H,9-11,23H2,1-2H3,(H,25,26)(H,29,30)/t17-/m0/s1
AuxInfo	1/1/N:19,20,1,5,3,2,4,6,22,17,21,7,8,12,11,10,18,13,16,9,15,14,27,25,24,23,26,28,31,32,30,29/E:(29,30)/F:19,20,1,5,3,2,4,6,22,17,21,7,8,12,11,10,18,13,16,9,15,14,27,25,24,23,26,28,32,31,30,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s6;;s3d9;s4d8;d5s9;;;s7;;s8;s14;;;s13;s16s18;s9d13;s10s13;s11s18;s14s17s19;s12;s15s20s21;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s27;s27;s32;/rC:-2.9567,4.3474,0;-.2322,.9784,0;-2.2629,3.6194,0;.5003,1.6662,0;-3.9356,4.1161,0;.9648,-.2906,0;;1.6906,.4013,0;-3.5377,2.4263,0;-2.5576,2.6579,0;1.4584,1.3796,0;-4.2206,3.1569,0;-2.6914,1.0338,0;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;-2.9594,-1.5983,0;-2.4615,.0606,0;4.6553,2.9585,0;-3.6205,1.4226,0;-2.0347,1.7972,0;2.0794,2.1743,0;3.5069,.4226,0;-5.1939,2.9276,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-2.8143,4.8267,0;-.711,1.1223,0;-1.7762,3.7343,0;.3855,2.1528,0;-4.2789,4.4796,0;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;-3.3022,-1.2344,0;-2.6165,-1.9623,0;-3.3233,-1.9412,0;-1.9749,.1756,0;-2.9481,-.0544,0;4.8773,2.5105,0;4.4333,3.4065,0;-1.5364,1.7562,0;1.8587,2.6229,0;-5.3379,2.4488,0;-5.5366,3.2917,0;6.0628,4.6225,0;
Duplicates	CHEMBL106456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106456.sdf