CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112387 (13578)

Formula C₂₉H₂₆N₄O₂

MW 462.55

InChIKey WYYRQHJMSINZND-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.7164

PSA 86.88

MR 137.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.75243

PM7_Total_Energy_ev -5247.81733

PM7_Electronic_Energy_ev -48810.68517

PM7_Dipole_Debye 4.16932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 465.13

PM7_COSMO_Volue_cubic_ang 567.82

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.29362045609258

OPENEYE_Name ~{N}-[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]ethyl]quinoline-3-carboxamide

SMILES c1ccc(cc1)C(C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)c4cc5ccccc5nc4

Canonical_SMILES C[C@@H](c1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cnc2c(c1)cccc2

InChI 1/C29H26N4O2/c1-19(20-9-3-2-4-10-20)32-29(35)27(16-22-17-31-26-14-8-6-12-24(22)26)33-28(34)23-15-21-11-5-7-13-25(21)30-18-23/h2-15,17-19,27,31H,16H2,1H3,(H,32,35)(H,33,34)/f/h32-33H

InChI_3D 1S/C29H26N4O2/c1-19(20-9-3-2-4-10-20)32-29(35)27(16-22-17-31-26-14-8-6-12-24(22)26)33-28(34)23-15-21-11-5-7-13-25(21)30-18-23/h2-15,17-19,27,31H,16H2,1H3,(H,32,35)(H,33,34)/t19-,27+/m0/s1

AuxInfo 1/1/N:26,1,4,5,2,3,6,7,10,11,8,9,12,13,14,27,16,15,28,20,17,21,19,18,22,23,29,24,25,30,31,33,32,34,35/E:(3,4)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8s14;d9;d14s15;d10s11;d16s18;d12s17;d13s18;s19;;;s21;s20s26;s25s27;d15s22;s16s23;s24s29;s25s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s28;s29;s31;s32;s33;/rC:7.9327,-6.5107,0;;9.2881,.0871,0;7.9412,-5.5107,0;7.0653,-7.0083,0;0,1.0089,0;9.5027,1.0698,0;.8707,-.4993,0;8.3338,-.2139,0;7.0735,-5.0032,0;6.1976,-6.5009,0;.8707,1.5185,0;8.7632,1.7513,0;2.6039,-.5053,0;3.4848,1.0014,0;6.1852,1.2792,0;1.7371,0,0;7.5918,.4565,0;3.4805,-.0073,0;6.1973,-5.4957,0;6.5896,.3568,0;1.7414,1.0089,0;7.8068,1.4403,0;4.3437,-.5122,0;4.6964,-2.8802,0;3.8235,-4.1074,0;5.7062,-1.1538,0;4.6867,-4.6122,0;5.2013,-2.017,0;2.6125,1.5125,0;6.9374,1.9487,0;4.3381,-1.5121,0;5.1916,-3.749,0;5.2125,-.017,0;3.6965,-2.8746,0;8.3643,-6.7631,0;-.4326,-.2506,0;9.6573,-.2501,0;8.376,-5.2637,0;7.0632,-7.5083,0;-.4338,1.2576,0;9.9796,1.2202,0;.8712,-.9993,0;8.2273,-.7024,0;7.0778,-4.5032,0;5.7639,-6.7497,0;.8707,2.0185,0;8.8699,2.2398,0;2.6011,-1.0053,0;3.9191,1.2491,0;5.6967,1.386,0;3.5711,-4.539,0;4.0759,-3.6758,0;3.3919,-3.8549,0;6.1378,-1.4062,0;5.2745,-.9014,0;4.4343,-5.0438,0;5.6329,-2.2694,0;6.888,2.4462,0;3.9037,-1.7597,0;5.6916,-3.7518,0;

Duplicates CHEMBL112387;CHEMBL323627

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112387.sdf

Formula	C₂₉H₂₆N₄O₂
MW	462.55
InChIKey	WYYRQHJMSINZND-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.7164
PSA	86.88
MR	137.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.75243
PM7_Total_Energy_ev	-5247.81733
PM7_Electronic_Energy_ev	-48810.68517
PM7_Dipole_Debye	4.16932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	465.13
PM7_COSMO_Volue_cubic_ang	567.82
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.29362045609258
OPENEYE_Name	~{N}-[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]ethyl]quinoline-3-carboxamide
SMILES	c1ccc(cc1)C(C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)c4cc5ccccc5nc4
Canonical_SMILES	C[C@@H](c1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cnc2c(c1)cccc2
InChI	1/C29H26N4O2/c1-19(20-9-3-2-4-10-20)32-29(35)27(16-22-17-31-26-14-8-6-12-24(22)26)33-28(34)23-15-21-11-5-7-13-25(21)30-18-23/h2-15,17-19,27,31H,16H2,1H3,(H,32,35)(H,33,34)/f/h32-33H
InChI_3D	1S/C29H26N4O2/c1-19(20-9-3-2-4-10-20)32-29(35)27(16-22-17-31-26-14-8-6-12-24(22)26)33-28(34)23-15-21-11-5-7-13-25(21)30-18-23/h2-15,17-19,27,31H,16H2,1H3,(H,32,35)(H,33,34)/t19-,27+/m0/s1
AuxInfo	1/1/N:26,1,4,5,2,3,6,7,10,11,8,9,12,13,14,27,16,15,28,20,17,21,19,18,22,23,29,24,25,30,31,33,32,34,35/E:(3,4)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8s14;d9;d14s15;d10s11;d16s18;d12s17;d13s18;s19;;;s21;s20s26;s25s27;d15s22;s16s23;s24s29;s25s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s28;s29;s31;s32;s33;/rC:7.9327,-6.5107,0;;9.2881,.0871,0;7.9412,-5.5107,0;7.0653,-7.0083,0;0,1.0089,0;9.5027,1.0698,0;.8707,-.4993,0;8.3338,-.2139,0;7.0735,-5.0032,0;6.1976,-6.5009,0;.8707,1.5185,0;8.7632,1.7513,0;2.6039,-.5053,0;3.4848,1.0014,0;6.1852,1.2792,0;1.7371,0,0;7.5918,.4565,0;3.4805,-.0073,0;6.1973,-5.4957,0;6.5896,.3568,0;1.7414,1.0089,0;7.8068,1.4403,0;4.3437,-.5122,0;4.6964,-2.8802,0;3.8235,-4.1074,0;5.7062,-1.1538,0;4.6867,-4.6122,0;5.2013,-2.017,0;2.6125,1.5125,0;6.9374,1.9487,0;4.3381,-1.5121,0;5.1916,-3.749,0;5.2125,-.017,0;3.6965,-2.8746,0;8.3643,-6.7631,0;-.4326,-.2506,0;9.6573,-.2501,0;8.376,-5.2637,0;7.0632,-7.5083,0;-.4338,1.2576,0;9.9796,1.2202,0;.8712,-.9993,0;8.2273,-.7024,0;7.0778,-4.5032,0;5.7639,-6.7497,0;.8707,2.0185,0;8.8699,2.2398,0;2.6011,-1.0053,0;3.9191,1.2491,0;5.6967,1.386,0;3.5711,-4.539,0;4.0759,-3.6758,0;3.3919,-3.8549,0;6.1378,-1.4062,0;5.2745,-.9014,0;4.4343,-5.0438,0;5.6329,-2.2694,0;6.888,2.4462,0;3.9037,-1.7597,0;5.6916,-3.7518,0;
Duplicates	CHEMBL112387;CHEMBL323627
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112387.sdf