CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183363 (98177)

Formula C₂₁H₂₆N₄O₃

MW 382.46

InChIKey BCZOVWQMQJBSST-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.5185

PSA 66.93

MR 114.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.43783

PM7_Total_Energy_ev -4560.27211

PM7_Electronic_Energy_ev -38472.95033

PM7_Dipole_Debye 2.2788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 399.08

PM7_COSMO_Volue_cubic_ang 462.52

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.2315

PM7_Electronigativity_ev 4.2315

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 2.3451987229862477

OPENEYE_Name ~{N}-(2,6-dimorpholino-3-pyridyl)-4-methyl-benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(nc2N3CCOCC3)N4CCOCC4)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1ccc(nc1N1CCOCC1)N1CCOCC1

InChI 1/C21H26N4O3/c1-16-2-4-17(5-3-16)21(26)22-18-6-7-19(24-8-12-27-13-9-24)23-20(18)25-10-14-28-15-11-25/h2-7H,8-15H2,1H3,(H,22,26)/f/h22H

InChI_3D 1S/C21H26N4O3/c1-16-2-4-17(5-3-16)21(26)22-18-6-7-19(24-8-12-27-13-9-24)23-20(18)25-10-14-28-15-11-25/h2-7H,8-15H2,1H3,(H,22,26)

AuxInfo 1/1/N:21,3,4,1,2,5,6,13,14,15,16,17,18,19,20,8,7,9,10,11,12,25,22,23,24,26,27,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;d9;s7;;;;;s13;s14;s15;s16;s8;d10s11;s10s13s14;s11s15s16;s9s12;d12;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;/rC:4.1109,-1.3797,0;3.2413,-2.881,0;4.9807,-1.8835,0;4.1111,-3.3848,0;;-.8675,.4975,0;3.2456,-1.881,0;4.9852,-2.8887,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;5.8505,-3.3899,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.3818,-.3797,0;1.5136,-1.8784,0;-3.479,3.0002,0;3.479,3.0002,0;4.1109,-.8797,0;2.8075,-3.1297,0;5.4134,-1.6329,0;4.1089,-3.8848,0;0,-.5,0;-1.3001,.2469,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;6.1011,-2.9573,0;5.5999,-3.8226,0;6.2832,-3.6406,0;2.8151,-.1303,0;

Duplicates ChEBI183363

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183363.sdf

Formula	C₂₁H₂₆N₄O₃
MW	382.46
InChIKey	BCZOVWQMQJBSST-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.5185
PSA	66.93
MR	114.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.43783
PM7_Total_Energy_ev	-4560.27211
PM7_Electronic_Energy_ev	-38472.95033
PM7_Dipole_Debye	2.2788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	399.08
PM7_COSMO_Volue_cubic_ang	462.52
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.2315
PM7_Electronigativity_ev	4.2315
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	2.3451987229862477
OPENEYE_Name	~{N}-(2,6-dimorpholino-3-pyridyl)-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(nc2N3CCOCC3)N4CCOCC4)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1ccc(nc1N1CCOCC1)N1CCOCC1
InChI	1/C21H26N4O3/c1-16-2-4-17(5-3-16)21(26)22-18-6-7-19(24-8-12-27-13-9-24)23-20(18)25-10-14-28-15-11-25/h2-7H,8-15H2,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C21H26N4O3/c1-16-2-4-17(5-3-16)21(26)22-18-6-7-19(24-8-12-27-13-9-24)23-20(18)25-10-14-28-15-11-25/h2-7H,8-15H2,1H3,(H,22,26)
AuxInfo	1/1/N:21,3,4,1,2,5,6,13,14,15,16,17,18,19,20,8,7,9,10,11,12,25,22,23,24,26,27,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;d9;s7;;;;;s13;s14;s15;s16;s8;d10s11;s10s13s14;s11s15s16;s9s12;d12;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;/rC:4.1109,-1.3797,0;3.2413,-2.881,0;4.9807,-1.8835,0;4.1111,-3.3848,0;;-.8675,.4975,0;3.2456,-1.881,0;4.9852,-2.8887,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;5.8505,-3.3899,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.3818,-.3797,0;1.5136,-1.8784,0;-3.479,3.0002,0;3.479,3.0002,0;4.1109,-.8797,0;2.8075,-3.1297,0;5.4134,-1.6329,0;4.1089,-3.8848,0;0,-.5,0;-1.3001,.2469,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;6.1011,-2.9573,0;5.5999,-3.8226,0;6.2832,-3.6406,0;2.8151,-.1303,0;
Duplicates	ChEBI183363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183363.sdf