CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101969 (2117)

Formula C₂₀H₂₇N₃O₄

MW 373.45

InChIKey JZLMMGYBWYMLOL-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.7854

PSA 87.74

MR 109.224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.47635

PM7_Total_Energy_ev -4561.75946

PM7_Electronic_Energy_ev -35255.80053

PM7_Dipole_Debye 8.00865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 403.77

PM7_COSMO_Volue_cubic_ang 449.22

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.9419985163204747

OPENEYE_Name ~{N}-cyclohexyl-4-[(2,5-dioxo-3,4-dihydro-1~{H}-1,4-benzodiazepin-7-yl)oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1NC(=O)CNC2=O)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C1CNC(=O)c2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C20H27N3O4/c1-23(14-6-3-2-4-7-14)19(25)8-5-11-27-15-9-10-17-16(12-15)20(26)21-13-18(24)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,26)(H,22,24)/f/h21-22H

InChI_3D 1S/C20H27N3O4/c1-23(14-6-3-2-4-7-14)19(25)8-5-11-27-15-9-10-17-16(12-15)20(26)21-13-18(24)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,26)(H,22,24)

AuxInfo 1/1/N:17,11,12,13,19,14,15,18,2,1,20,3,10,16,6,4,5,8,9,7,22,21,23,25,26,24,27/E:(3,4)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;;s11;s11;s12;s13;s14s15;;s9;s18;s19;s5s8;s7s10;s9s16s17;d7;d8;d9;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;.192,-4.5786,0;3.7246,1.4039,0;.6451,-8.3633,0;.0954,-7.5279,0;1.6438,-8.3107,0;.5489,-6.6308,0;2.0973,-7.4136,0;1.5522,-6.5691,0;1.8776,-4.1803,0;-.038,-3.6054,0;-.2679,-2.6321,0;-.4979,-1.6589,0;2.0794,2.1743,0;3.5069,.4226,0;1.1498,-4.866,0;2.6132,-1.0242,0;3.5119,3.0868,0;-.5359,-5.2643,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;.7587,-8.8502,0;.1857,-8.5605,0;-.2685,-7.8708,0;-.3052,-7.2286,0;2.1223,-8.4558,0;1.5835,-8.807,0;.07,-6.4871,0;.6063,-6.1341,0;2.4632,-7.0729,0;2.497,-7.714,0;2.0122,-6.3732,0;2.2205,-4.5442,0;1.5347,-3.8163,0;2.2415,-3.8374,0;-.5246,-3.7203,0;.4486,-3.4904,0;-.7545,-2.7471,0;.2187,-2.5172,0;-.9845,-1.7739,0;-.0113,-1.544,0;1.8587,2.6229,0;3.9003,.114,0;

Duplicates CHEMBL101969

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101969.sdf

Formula	C₂₀H₂₇N₃O₄
MW	373.45
InChIKey	JZLMMGYBWYMLOL-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.7854
PSA	87.74
MR	109.224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.47635
PM7_Total_Energy_ev	-4561.75946
PM7_Electronic_Energy_ev	-35255.80053
PM7_Dipole_Debye	8.00865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	403.77
PM7_COSMO_Volue_cubic_ang	449.22
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.9419985163204747
OPENEYE_Name	~{N}-cyclohexyl-4-[(2,5-dioxo-3,4-dihydro-1~{H}-1,4-benzodiazepin-7-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1NC(=O)CNC2=O)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C1CNC(=O)c2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C20H27N3O4/c1-23(14-6-3-2-4-7-14)19(25)8-5-11-27-15-9-10-17-16(12-15)20(26)21-13-18(24)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,26)(H,22,24)/f/h21-22H
InChI_3D	1S/C20H27N3O4/c1-23(14-6-3-2-4-7-14)19(25)8-5-11-27-15-9-10-17-16(12-15)20(26)21-13-18(24)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,26)(H,22,24)
AuxInfo	1/1/N:17,11,12,13,19,14,15,18,2,1,20,3,10,16,6,4,5,8,9,7,22,21,23,25,26,24,27/E:(3,4)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;;s11;s11;s12;s13;s14s15;;s9;s18;s19;s5s8;s7s10;s9s16s17;d7;d8;d9;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;.192,-4.5786,0;3.7246,1.4039,0;.6451,-8.3633,0;.0954,-7.5279,0;1.6438,-8.3107,0;.5489,-6.6308,0;2.0973,-7.4136,0;1.5522,-6.5691,0;1.8776,-4.1803,0;-.038,-3.6054,0;-.2679,-2.6321,0;-.4979,-1.6589,0;2.0794,2.1743,0;3.5069,.4226,0;1.1498,-4.866,0;2.6132,-1.0242,0;3.5119,3.0868,0;-.5359,-5.2643,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;.7587,-8.8502,0;.1857,-8.5605,0;-.2685,-7.8708,0;-.3052,-7.2286,0;2.1223,-8.4558,0;1.5835,-8.807,0;.07,-6.4871,0;.6063,-6.1341,0;2.4632,-7.0729,0;2.497,-7.714,0;2.0122,-6.3732,0;2.2205,-4.5442,0;1.5347,-3.8163,0;2.2415,-3.8374,0;-.5246,-3.7203,0;.4486,-3.4904,0;-.7545,-2.7471,0;.2187,-2.5172,0;-.9845,-1.7739,0;-.0113,-1.544,0;1.8587,2.6229,0;3.9003,.114,0;
Duplicates	CHEMBL101969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101969.sdf