CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108685 (9303)

Formula C₂₃H₂₅N₅O₄

MW 435.48

InChIKey RBDLXBRHTIJMGZ-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 2.4466

PSA 118.63

MR 126.548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.23424

PM7_Total_Energy_ev -5274.72549

PM7_Electronic_Energy_ev -47990.90166

PM7_Dipole_Debye 4.89067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 413.13

PM7_COSMO_Volue_cubic_ang 519.56

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.5358301019139944

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

SMILES c1cc(c2c(c1)[nH]c(n2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)C)C)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)cccc2C)C

InChI 1/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/f/h25,29H

InChI_3D 1S/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:19,20,21,1,3,4,2,5,6,23,17,22,9,7,8,12,11,18,13,16,10,15,14,26,25,24,27,28,31,32,30,29/E:(29,30)/F:19,20,21,1,3,4,2,5,6,23,17,22,9,7,8,12,11,18,13,16,10,15,14,26,25,24,27,28,32,31,30,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2d6;s6;s3;d9;d4s10;s5d8;;;s7;;s8;s14;s9;;;s13;s16s18;s10d13;s11s13;s12s18;s14s17s20;s15s21s22;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;s32;/rC:-5.2365,-5.4313,0;-.2322,.9784,0;-4.5468,-6.1634,0;-4.9529,-4.4664,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-3.5736,-5.9306,0;-3.2823,-4.9739,0;-3.9729,-4.2409,0;1.4584,1.3796,0;-2.4995,-3.5447,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-2.8883,-6.6589,0;4.2937,-.1946,0;-.086,-2.4607,0;-1.7716,-2.859,0;4.6553,2.9585,0;-2.3717,-4.5438,0;-3.4889,-3.3577,0;2.0794,2.1743,0;3.5069,.4226,0;-1.0438,-2.1733,0;4.6973,1.6359,0;-2.2315,-.9126,0;6.3839,2.8486,0;5.6148,4.4005,0;-5.7227,-5.5476,0;-.711,1.1223,0;-4.6899,-6.6425,0;-5.2958,-4.1024,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-2.5241,-6.3162,0;-3.2524,-7.0015,0;-2.5456,-7.023,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;.0577,-1.9818,0;.3929,-2.6044,0;-.2297,-2.9396,0;-2.1145,-2.4951,0;-1.4287,-3.2229,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.7025,-2.9057,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL108685

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108685.sdf

Formula	C₂₃H₂₅N₅O₄
MW	435.48
InChIKey	RBDLXBRHTIJMGZ-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	2.4466
PSA	118.63
MR	126.548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.23424
PM7_Total_Energy_ev	-5274.72549
PM7_Electronic_Energy_ev	-47990.90166
PM7_Dipole_Debye	4.89067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	413.13
PM7_COSMO_Volue_cubic_ang	519.56
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.5358301019139944
OPENEYE_Name	2-[(2~{S})-4-methyl-7-[methyl-[(4-methyl-1~{H}-benzimidazol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc(c2c(c1)[nH]c(n2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)C)C)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)cccc2C)C
InChI	1/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/f/h25,29H
InChI_3D	1S/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:19,20,21,1,3,4,2,5,6,23,17,22,9,7,8,12,11,18,13,16,10,15,14,26,25,24,27,28,31,32,30,29/E:(29,30)/F:19,20,21,1,3,4,2,5,6,23,17,22,9,7,8,12,11,18,13,16,10,15,14,26,25,24,27,28,32,31,30,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2d6;s6;s3;d9;d4s10;s5d8;;;s7;;s8;s14;s9;;;s13;s16s18;s10d13;s11s13;s12s18;s14s17s20;s15s21s22;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;s32;/rC:-5.2365,-5.4313,0;-.2322,.9784,0;-4.5468,-6.1634,0;-4.9529,-4.4664,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-3.5736,-5.9306,0;-3.2823,-4.9739,0;-3.9729,-4.2409,0;1.4584,1.3796,0;-2.4995,-3.5447,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-2.8883,-6.6589,0;4.2937,-.1946,0;-.086,-2.4607,0;-1.7716,-2.859,0;4.6553,2.9585,0;-2.3717,-4.5438,0;-3.4889,-3.3577,0;2.0794,2.1743,0;3.5069,.4226,0;-1.0438,-2.1733,0;4.6973,1.6359,0;-2.2315,-.9126,0;6.3839,2.8486,0;5.6148,4.4005,0;-5.7227,-5.5476,0;-.711,1.1223,0;-4.6899,-6.6425,0;-5.2958,-4.1024,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-2.5241,-6.3162,0;-3.2524,-7.0015,0;-2.5456,-7.023,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;.0577,-1.9818,0;.3929,-2.6044,0;-.2297,-2.9396,0;-2.1145,-2.4951,0;-1.4287,-3.2229,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.7025,-2.9057,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL108685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108685.sdf