CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107791_s0_p7 (8342)

Formula C₂₅H₂₈N₅O₃

MW 446.53

InChIKey YMGCWDKSDTVZTN-VWZUZIBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.1281

PSA 119.04

MR 131.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.00805

PM7_Total_Energy_ev -5259.83625

PM7_Electronic_Energy_ev -50295.38061

PM7_Dipole_Debye 10.63282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.511

PM7_LUMO_Energy_ev -4.23

PM7_COSMO_Area_square_ang 423.06

PM7_COSMO_Volue_cubic_ang 538.43

PM7_Electron_Affinity_ev 4.23

PM7_Ionization_Energy_ev 11.511

PM7_Energy_Gap_ev 7.281

PM7_Global_Hardness_ev 3.6405

PM7_Global_Softness_ev 0.2746875429199286

PM7_Chemical_Potential_ev -7.8705

PM7_Electronigativity_ev 7.8705

PM7_Back_Donation_Energy_ev -0.910125

PM7_Electrophilicity_ev 8.507728368355995

OPENEYE_Name [3-[[2-[(3~{S})-2-oxo-3-(quinoline-3-carbonylamino)azepan-1-yl]acetyl]amino]phenyl]methylammonium

SMILES c1ccc2c(c1)cc(cn2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1cnc2c(c1)cccc2

InChI 1/C25H27N5O3/c26-14-17-6-5-8-20(12-17)28-23(31)16-30-11-4-3-10-22(25(30)33)29-24(32)19-13-18-7-1-2-9-21(18)27-15-19/h1-2,5-9,12-13,15,22H,3-4,10-11,14,16,26H2,(H,28,31)(H,29,32)/p+1/fC25H28N5O3/h26,28-29H/q+1

InChI_3D 1S/C25H27N5O3/c26-14-17-6-5-8-20(12-17)28-23(31)16-30-11-4-3-10-22(25(30)33)29-24(32)19-13-18-7-1-2-9-21(18)27-15-19/h1-2,5-9,12-13,15,22H,3-4,10-11,14,16,26H2,(H,28,31)(H,29,32)/p+1/t22-/m0/s1

AuxInfo 1/1/N:1,2,19,20,3,5,4,7,6,21,22,9,8,24,10,25,13,11,12,15,14,23,18,17,16,28,26,29,30,27,33,32,31/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d4s8;d8s10;s5d9;d6s11;d7s9;;s12;;;s19;s19;s20;s16s21;s13;s18;d10s14;s16s22s25;s24;s15s18;s17s23;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s28;s28;s29;s30;s28;/rC:;0,1.0089,0;9.2227,-7.9809,0;.8707,-.4993,0;8.5938,-8.7583,0;.8707,1.5185,0;8.8593,-7.0437,0;2.6039,-.5053,0;7.2417,-7.6709,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;7.6051,-8.6081,0;1.7414,1.0089,0;7.8669,-6.8839,0;6.4119,-3.2304,0;4.3437,-.5122,0;8.1321,-5.1723,0;7.0905,-1.0764,0;7.9583,-1.5801,0;6.1511,-1.4358,0;8.0981,-2.5734,0;5.8487,-2.3956,0;6.9796,-9.3883,0;7.7705,-4.2399,0;2.6125,1.5125,0;7.409,-3.3076,0;7.7598,-10.0139,0;7.5054,-5.9516,0;4.3381,-1.5121,0;5.9088,-4.0946,0;5.2125,-.017,0;9.1203,-5.3254,0;-.4326,-.2506,0;-.4338,1.2576,0;9.7167,-8.0581,0;.8712,-.9993,0;8.7746,-9.2245,0;.8707,2.0185,0;9.1738,-6.6549,0;2.6011,-1.0053,0;6.7473,-7.5959,0;3.9191,1.2491,0;7.4322,-.7114,0;6.8116,-.6615,0;8.4566,-1.6211,0;8.108,-1.1031,0;6.0804,-.9408,0;5.6527,-1.395,0;8.3768,-2.9885,0;8.5651,-2.3946,0;5.5067,-2.7604,0;6.6668,-9.7784,0;6.5895,-9.0756,0;8.2367,-4.0592,0;7.3043,-4.4207,0;7.447,-10.404,0;8.0725,-9.6238,0;7.0113,-5.875,0;3.9037,-1.7597,0;8.1498,-10.3266,0;

Duplicates CHEMBL107791_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p7.sdf

Formula	C₂₅H₂₈N₅O₃
MW	446.53
InChIKey	YMGCWDKSDTVZTN-VWZUZIBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.1281
PSA	119.04
MR	131.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.00805
PM7_Total_Energy_ev	-5259.83625
PM7_Electronic_Energy_ev	-50295.38061
PM7_Dipole_Debye	10.63282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.511
PM7_LUMO_Energy_ev	-4.23
PM7_COSMO_Area_square_ang	423.06
PM7_COSMO_Volue_cubic_ang	538.43
PM7_Electron_Affinity_ev	4.23
PM7_Ionization_Energy_ev	11.511
PM7_Energy_Gap_ev	7.281
PM7_Global_Hardness_ev	3.6405
PM7_Global_Softness_ev	0.2746875429199286
PM7_Chemical_Potential_ev	-7.8705
PM7_Electronigativity_ev	7.8705
PM7_Back_Donation_Energy_ev	-0.910125
PM7_Electrophilicity_ev	8.507728368355995
OPENEYE_Name	[3-[[2-[(3~{S})-2-oxo-3-(quinoline-3-carbonylamino)azepan-1-yl]acetyl]amino]phenyl]methylammonium
SMILES	c1ccc2c(c1)cc(cn2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1cnc2c(c1)cccc2
InChI	1/C25H27N5O3/c26-14-17-6-5-8-20(12-17)28-23(31)16-30-11-4-3-10-22(25(30)33)29-24(32)19-13-18-7-1-2-9-21(18)27-15-19/h1-2,5-9,12-13,15,22H,3-4,10-11,14,16,26H2,(H,28,31)(H,29,32)/p+1/fC25H28N5O3/h26,28-29H/q+1
InChI_3D	1S/C25H27N5O3/c26-14-17-6-5-8-20(12-17)28-23(31)16-30-11-4-3-10-22(25(30)33)29-24(32)19-13-18-7-1-2-9-21(18)27-15-19/h1-2,5-9,12-13,15,22H,3-4,10-11,14,16,26H2,(H,28,31)(H,29,32)/p+1/t22-/m0/s1
AuxInfo	1/1/N:1,2,19,20,3,5,4,7,6,21,22,9,8,24,10,25,13,11,12,15,14,23,18,17,16,28,26,29,30,27,33,32,31/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d4s8;d8s10;s5d9;d6s11;d7s9;;s12;;;s19;s19;s20;s16s21;s13;s18;d10s14;s16s22s25;s24;s15s18;s17s23;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s28;s28;s29;s30;s28;/rC:;0,1.0089,0;9.2227,-7.9809,0;.8707,-.4993,0;8.5938,-8.7583,0;.8707,1.5185,0;8.8593,-7.0437,0;2.6039,-.5053,0;7.2417,-7.6709,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;7.6051,-8.6081,0;1.7414,1.0089,0;7.8669,-6.8839,0;6.4119,-3.2304,0;4.3437,-.5122,0;8.1321,-5.1723,0;7.0905,-1.0764,0;7.9583,-1.5801,0;6.1511,-1.4358,0;8.0981,-2.5734,0;5.8487,-2.3956,0;6.9796,-9.3883,0;7.7705,-4.2399,0;2.6125,1.5125,0;7.409,-3.3076,0;7.7598,-10.0139,0;7.5054,-5.9516,0;4.3381,-1.5121,0;5.9088,-4.0946,0;5.2125,-.017,0;9.1203,-5.3254,0;-.4326,-.2506,0;-.4338,1.2576,0;9.7167,-8.0581,0;.8712,-.9993,0;8.7746,-9.2245,0;.8707,2.0185,0;9.1738,-6.6549,0;2.6011,-1.0053,0;6.7473,-7.5959,0;3.9191,1.2491,0;7.4322,-.7114,0;6.8116,-.6615,0;8.4566,-1.6211,0;8.108,-1.1031,0;6.0804,-.9408,0;5.6527,-1.395,0;8.3768,-2.9885,0;8.5651,-2.3946,0;5.5067,-2.7604,0;6.6668,-9.7784,0;6.5895,-9.0756,0;8.2367,-4.0592,0;7.3043,-4.4207,0;7.447,-10.404,0;8.0725,-9.6238,0;7.0113,-5.875,0;3.9037,-1.7597,0;8.1498,-10.3266,0;
Duplicates	CHEMBL107791_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p7.sdf