CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107791_s0_p0 (8341)

Formula C₂₅H₂₇N₅O₃

MW 445.52

InChIKey YMGCWDKSDTVZTN-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.5452

PSA 117.42

MR 129.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.21033

PM7_Total_Energy_ev -5252.47615

PM7_Electronic_Energy_ev -46765.71691

PM7_Dipole_Debye 5.44123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 463.85

PM7_COSMO_Volue_cubic_ang 533.2

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.4700042664373596

OPENEYE_Name ~{N}-[(3~{S})-1-[2-[3-(aminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]quinoline-3-carboxamide

SMILES c1ccc2c(c1)cc(cn2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CN

Canonical_SMILES NCc1cccc(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)/f/h28-29H

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)/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:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;10.0972,-6.4857,0;.8707,-.4993,0;9.4682,-7.2632,0;.8707,1.5185,0;9.7337,-5.5485,0;2.6039,-.5053,0;8.1161,-6.1758,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;8.4795,-7.113,0;1.7414,1.0089,0;8.7414,-5.3888,0;7.2864,-1.7353,0;4.3437,-.5122,0;9.0065,-3.6772,0;7.9649,.4187,0;8.8327,-.085,0;7.0255,.0593,0;8.9725,-1.0783,0;6.7231,-.9005,0;7.854,-7.8932,0;8.6449,-2.7448,0;2.6125,1.5125,0;8.2834,-1.8125,0;7.2284,-8.6734,0;8.3798,-4.4565,0;5.2125,-.017,0;6.7832,-2.5995,0;4.3381,-1.5121,0;9.9947,-3.8303,0;-.4326,-.2506,0;-.4338,1.2576,0;10.5912,-6.563,0;.8712,-.9993,0;9.649,-7.7294,0;.8707,2.0185,0;10.0482,-5.1598,0;2.6011,-1.0053,0;7.6218,-6.1007,0;3.9191,1.2491,0;8.3066,.7837,0;7.686,.8336,0;9.331,-.126,0;8.9824,.392,0;6.9548,.5543,0;6.5272,.1001,0;9.2513,-1.4934,0;9.4395,-.8995,0;6.3811,-1.2653,0;7.4639,-7.5804,0;8.2441,-8.206,0;9.1111,-2.5641,0;8.1788,-2.9256,0;6.7342,-8.5976,0;7.4099,-9.1393,0;7.8857,-4.3799,0;5.2153,.483,0;

Duplicates CHEMBL107791_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p0.sdf

Formula	C₂₅H₂₇N₅O₃
MW	445.52
InChIKey	YMGCWDKSDTVZTN-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.5452
PSA	117.42
MR	129.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.21033
PM7_Total_Energy_ev	-5252.47615
PM7_Electronic_Energy_ev	-46765.71691
PM7_Dipole_Debye	5.44123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	463.85
PM7_COSMO_Volue_cubic_ang	533.2
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.4700042664373596
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[3-(aminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]quinoline-3-carboxamide
SMILES	c1ccc2c(c1)cc(cn2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CN
Canonical_SMILES	NCc1cccc(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)/f/h28-29H
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)/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:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;10.0972,-6.4857,0;.8707,-.4993,0;9.4682,-7.2632,0;.8707,1.5185,0;9.7337,-5.5485,0;2.6039,-.5053,0;8.1161,-6.1758,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;8.4795,-7.113,0;1.7414,1.0089,0;8.7414,-5.3888,0;7.2864,-1.7353,0;4.3437,-.5122,0;9.0065,-3.6772,0;7.9649,.4187,0;8.8327,-.085,0;7.0255,.0593,0;8.9725,-1.0783,0;6.7231,-.9005,0;7.854,-7.8932,0;8.6449,-2.7448,0;2.6125,1.5125,0;8.2834,-1.8125,0;7.2284,-8.6734,0;8.3798,-4.4565,0;5.2125,-.017,0;6.7832,-2.5995,0;4.3381,-1.5121,0;9.9947,-3.8303,0;-.4326,-.2506,0;-.4338,1.2576,0;10.5912,-6.563,0;.8712,-.9993,0;9.649,-7.7294,0;.8707,2.0185,0;10.0482,-5.1598,0;2.6011,-1.0053,0;7.6218,-6.1007,0;3.9191,1.2491,0;8.3066,.7837,0;7.686,.8336,0;9.331,-.126,0;8.9824,.392,0;6.9548,.5543,0;6.5272,.1001,0;9.2513,-1.4934,0;9.4395,-.8995,0;6.3811,-1.2653,0;7.4639,-7.5804,0;8.2441,-8.206,0;9.1111,-2.5641,0;8.1788,-2.9256,0;6.7342,-8.5976,0;7.4099,-9.1393,0;7.8857,-4.3799,0;5.2153,.483,0;
Duplicates	CHEMBL107791_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107791_s0_p0.sdf