CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110412_t1 (11259)

Formula C₂₃H₂₁F₃N₅O₄

MW 488.45

InChIKey QWMJWEFRSJDVCR-SCXBKRSDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 3.157

PSA 118.63

MR 126.584

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.49264

PM7_Total_Energy_ev -6620.21622

PM7_Electronic_Energy_ev -55449.24466

PM7_Dipole_Debye 28.97341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.288

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 435.51

PM7_COSMO_Volue_cubic_ang 540.83

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 5.288

PM7_Energy_Gap_ev 5.653

PM7_Global_Hardness_ev 2.8265

PM7_Global_Softness_ev 0.3537944454272068

PM7_Chemical_Potential_ev -2.4615

PM7_Electronigativity_ev 2.4615

PM7_Back_Donation_Energy_ev -0.706625

PM7_Electrophilicity_ev 1.0718171324960197

OPENEYE_Name 2-[(2~{S})-4-methyl-7-[methyl-[[6-(trifluoromethyl)-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)Cc3[nH]c4cc(ccc4n3)C(F)(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(Cc1nc2c([nH]1)cc(cc2)C(F)(F)F)C

InChI 1/C23H22F3N5O4/c1-30-10-13-7-12(3-5-15(13)27-18(22(30)35)9-20(32)33)21(34)31(2)11-19-28-16-6-4-14(23(24,25)26)8-17(16)29-19/h3-8,18,27H,9-11H2,1-2H3,(H,28,29)(H,32,33)/p-1/fC23H21F3N5O4/h29H/q-1

InChI_3D 1S/C23H22F3N5O4/c1-30-10-13-7-12(3-5-15(13)27-18(22(30)35)9-20(32)33)21(34)31(2)11-19-28-16-6-4-14(23(24,25)26)8-17(16)29-19/h3-8,18,27H,9-11H2,1-2H3,(H,28,29)(H,32,33)/t18-/m0/s1

AuxInfo 1/1/N:19,20,1,2,4,3,5,6,22,17,21,7,8,9,12,11,10,18,13,16,15,14,23,33,34,35,26,25,24,27,28,31,32,30,29/E:(24,25,26)(32,33)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOO-FFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s5;s2d6;s6;s3d10;s4d8;;;s7;;s8;s14;;;s13;s16s18;s9;s10s13;s11d13;s12s18;s14s17s19;s15s20s21;d14;d15;d16;s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-.2322,.9784,0;-6.423,-4.1719,0;-6.1327,-3.2143,0;.5003,1.6662,0;.9648,-.2906,0;-4.7532,-4.6784,0;;1.6906,.4013,0;-5.7333,-4.904,0;-4.4698,-3.7134,0;-5.1604,-2.9805,0;1.4584,1.3796,0;-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;-6.0234,-5.8609,0;-3.5594,-3.2829,0;-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;5.6148,4.4005,0;-6.9804,-5.5707,0;-5.0665,-6.1511,0;-6.3136,-6.8179,0;-.711,1.1223,0;-6.9098,-4.2863,0;-6.4758,-2.8506,0;.3855,2.1528,0;1.081,-.7769,0;-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;

Duplicates CHEMBL110412_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110412_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110412_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110412_t1.sdf

Formula	C₂₃H₂₁F₃N₅O₄
MW	488.45
InChIKey	QWMJWEFRSJDVCR-SCXBKRSDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	3.157
PSA	118.63
MR	126.584
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.49264
PM7_Total_Energy_ev	-6620.21622
PM7_Electronic_Energy_ev	-55449.24466
PM7_Dipole_Debye	28.97341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.288
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	435.51
PM7_COSMO_Volue_cubic_ang	540.83
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	5.288
PM7_Energy_Gap_ev	5.653
PM7_Global_Hardness_ev	2.8265
PM7_Global_Softness_ev	0.3537944454272068
PM7_Chemical_Potential_ev	-2.4615
PM7_Electronigativity_ev	2.4615
PM7_Back_Donation_Energy_ev	-0.706625
PM7_Electrophilicity_ev	1.0718171324960197
OPENEYE_Name	2-[(2~{S})-4-methyl-7-[methyl-[[6-(trifluoromethyl)-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)Cc3[nH]c4cc(ccc4n3)C(F)(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(Cc1nc2c([nH]1)cc(cc2)C(F)(F)F)C
InChI	1/C23H22F3N5O4/c1-30-10-13-7-12(3-5-15(13)27-18(22(30)35)9-20(32)33)21(34)31(2)11-19-28-16-6-4-14(23(24,25)26)8-17(16)29-19/h3-8,18,27H,9-11H2,1-2H3,(H,28,29)(H,32,33)/p-1/fC23H21F3N5O4/h29H/q-1
InChI_3D	1S/C23H22F3N5O4/c1-30-10-13-7-12(3-5-15(13)27-18(22(30)35)9-20(32)33)21(34)31(2)11-19-28-16-6-4-14(23(24,25)26)8-17(16)29-19/h3-8,18,27H,9-11H2,1-2H3,(H,28,29)(H,32,33)/t18-/m0/s1
AuxInfo	1/1/N:19,20,1,2,4,3,5,6,22,17,21,7,8,9,12,11,10,18,13,16,15,14,23,33,34,35,26,25,24,27,28,31,32,30,29/E:(24,25,26)(32,33)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOO-FFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s5;s2d6;s6;s3d10;s4d8;;;s7;;s8;s14;;;s13;s16s18;s9;s10s13;s11d13;s12s18;s14s17s19;s15s20s21;d14;d15;d16;s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-.2322,.9784,0;-6.423,-4.1719,0;-6.1327,-3.2143,0;.5003,1.6662,0;.9648,-.2906,0;-4.7532,-4.6784,0;;1.6906,.4013,0;-5.7333,-4.904,0;-4.4698,-3.7134,0;-5.1604,-2.9805,0;1.4584,1.3796,0;-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;-6.0234,-5.8609,0;-3.5594,-3.2829,0;-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;5.6148,4.4005,0;-6.9804,-5.5707,0;-5.0665,-6.1511,0;-6.3136,-6.8179,0;-.711,1.1223,0;-6.9098,-4.2863,0;-6.4758,-2.8506,0;.3855,2.1528,0;1.081,-.7769,0;-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;
Duplicates	CHEMBL110412_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110412_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110412_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110412_t1.sdf