CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110413 (11260)

Formula C₂₂H₂₁F₂N₅O₄

MW 457.44

InChIKey RZMDOCONQPJDQB-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 2.4164

PSA 118.63

MR 121.498

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.35789

PM7_Total_Energy_ev -6028.85521

PM7_Electronic_Energy_ev -51587.91751

PM7_Dipole_Debye 5.23108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 403.41

PM7_COSMO_Volue_cubic_ang 512.71

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.1323516383112793

OPENEYE_Name 2-[(2~{S})-7-[(5,6-difluoro-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)Cc3nc4cc(c(cc4[nH]3)F)F)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1[nH]c2c(n1)cc(c(c2)F)F)C

InChI 1/C22H21F2N5O4/c1-28-9-12-5-11(3-4-15(12)25-18(22(28)33)8-20(30)31)21(32)29(2)10-19-26-16-6-13(23)14(24)7-17(16)27-19/h3-7,18,25H,8-10H2,1-2H3,(H,26,27)(H,30,31)/f/h26,30H

InChI_3D 1S/C22H21F2N5O4/c1-28-9-12-5-11(3-4-15(12)25-18(22(28)33)8-20(30)31)21(32)29(2)10-19-26-16-6-13(23)14(24)7-17(16)27-19/h3-7,18,25H,8-10H2,1-2H3,(H,26,27)(H,30,31)/t18-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,22,17,21,6,7,11,12,10,8,9,18,13,16,15,14,32,33,25,23,24,26,27,30,31,29,28/E:(6,7)(13,14)(16,17)(23,24)(26,27)(30,31)/F:19,20,1,2,3,5,4,22,17,21,6,7,12,11,10,9,8,18,13,16,15,14,33,32,25,24,23,26,27,31,30,29,28/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;d5s8;s2d7;s4;s5d11;;;s6;;s7;s14;;;s13;s16s18;s8d13;s9s13;s10s18;s14s17s19;s15s20s21;d14;d15;d16;s16;s11;s12;s1;s2;s3;s4;s5;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s31;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-6.423,-4.1719,0;-5.7333,-4.904,0;-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;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-7.3965,-4.4006,0;-6.0234,-5.8609,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-6.4758,-2.8506,0;-4.4103,-5.0423,0;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;6.0628,4.6225,0;

Duplicates CHEMBL110413

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110413.sdf

Formula	C₂₂H₂₁F₂N₅O₄
MW	457.44
InChIKey	RZMDOCONQPJDQB-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	2.4164
PSA	118.63
MR	121.498
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.35789
PM7_Total_Energy_ev	-6028.85521
PM7_Electronic_Energy_ev	-51587.91751
PM7_Dipole_Debye	5.23108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	403.41
PM7_COSMO_Volue_cubic_ang	512.71
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.1323516383112793
OPENEYE_Name	2-[(2~{S})-7-[(5,6-difluoro-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)Cc3nc4cc(c(cc4[nH]3)F)F)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1[nH]c2c(n1)cc(c(c2)F)F)C
InChI	1/C22H21F2N5O4/c1-28-9-12-5-11(3-4-15(12)25-18(22(28)33)8-20(30)31)21(32)29(2)10-19-26-16-6-13(23)14(24)7-17(16)27-19/h3-7,18,25H,8-10H2,1-2H3,(H,26,27)(H,30,31)/f/h26,30H
InChI_3D	1S/C22H21F2N5O4/c1-28-9-12-5-11(3-4-15(12)25-18(22(28)33)8-20(30)31)21(32)29(2)10-19-26-16-6-13(23)14(24)7-17(16)27-19/h3-7,18,25H,8-10H2,1-2H3,(H,26,27)(H,30,31)/t18-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,22,17,21,6,7,11,12,10,8,9,18,13,16,15,14,32,33,25,23,24,26,27,30,31,29,28/E:(6,7)(13,14)(16,17)(23,24)(26,27)(30,31)/F:19,20,1,2,3,5,4,22,17,21,6,7,12,11,10,9,8,18,13,16,15,14,33,32,25,24,23,26,27,31,30,29,28/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;d5s8;s2d7;s4;s5d11;;;s6;;s7;s14;;;s13;s16s18;s8d13;s9s13;s10s18;s14s17s19;s15s20s21;d14;d15;d16;s16;s11;s12;s1;s2;s3;s4;s5;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s31;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-6.423,-4.1719,0;-5.7333,-4.904,0;-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;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-7.3965,-4.4006,0;-6.0234,-5.8609,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-6.4758,-2.8506,0;-4.4103,-5.0423,0;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;6.0628,4.6225,0;
Duplicates	CHEMBL110413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110413.sdf