CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177604_p0 (93866)

Formula C₂₄H₂₈N₄O₄

MW 436.51

InChIKey ZEOQUKRCASTCFR-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.0699

PSA 77.85

MR 125.94

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.68866

PM7_Total_Energy_ev -5249.47388

PM7_Electronic_Energy_ev -44118.95857

PM7_Dipole_Debye 4.359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 466.05

PM7_COSMO_Volue_cubic_ang 523.71

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.6929421822060484

OPENEYE_Name 3-methoxy-~{N}-[3-(2-methylpyrazol-3-yl)-4-(2-morpholinoethoxy)phenyl]benzamide

SMILES c1cc(cc(c1)OC)C(=O)Nc2ccc(c(c2)c3ccnn3C)OCCN4CCOCC4

Canonical_SMILES COc1cccc(c1)C(=O)Nc1ccc(c(c1)c1ccnn1C)OCCN1CCOCC1

InChI 1/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:21,22,1,2,4,3,5,6,9,17,18,23,19,20,24,8,7,11,12,13,10,15,14,16,25,28,26,27,29,31,30,32/E:(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s6;s7;s2d8;s3d7;d4s8;s5d10;d6s10;s11;;;s17;s18;;;;s23;d9;s15s21s25;s17s18s23;s12s16;d16;s19s20;s13s22;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-6.0727,-5.5002,0;-5.2044,-5.0039,0;-1.7425,-4.0027,0;-6.0741,-6.5054,0;-.872,-3.5001,0;1.7757,-5.0994,0;-.875,-5.5052,0;-4.3391,-6.5079,0;2.4416,-5.8454,0;-.0045,-5.0026,0;-4.3377,-5.5027,0;-1.7396,-5.0027,0;-5.2073,-7.0143,0;.0015,-3.9975,0;.8601,-5.5052,0;-3.4716,-5.0027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.2154,-7.1685,0;-6.0756,-8.5131,0;.8675,-1.4975,0;.8675,-2.4975,0;1.9428,-6.7127,0;.9606,-6.5017,0;.8675,-.4975,0;-2.6056,-5.5027,0;-3.4716,-4.0027,0;.8675,1.5129,0;-5.2088,-8.0143,0;.8675,-3.4975,0;-6.5049,-5.2489,0;-5.2037,-4.5039,0;-2.1759,-3.7533,0;-6.5082,-6.7535,0;-.8734,-3.0001,0;1.8812,-4.6107,0;-.8757,-6.0052,0;-3.9057,-6.7573,0;2.9389,-5.7938,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.5488,-7.5411,0;-.118,-6.7959,0;-.1572,-7.5019,0;-6.3249,-8.0797,0;-5.8262,-8.9465,0;-6.5089,-8.7625,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6056,-6.0027,0;

Duplicates ChEBI177604_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p0.sdf

Formula	C₂₄H₂₈N₄O₄
MW	436.51
InChIKey	ZEOQUKRCASTCFR-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.0699
PSA	77.85
MR	125.94
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.68866
PM7_Total_Energy_ev	-5249.47388
PM7_Electronic_Energy_ev	-44118.95857
PM7_Dipole_Debye	4.359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	466.05
PM7_COSMO_Volue_cubic_ang	523.71
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.6929421822060484
OPENEYE_Name	3-methoxy-~{N}-[3-(2-methylpyrazol-3-yl)-4-(2-morpholinoethoxy)phenyl]benzamide
SMILES	c1cc(cc(c1)OC)C(=O)Nc2ccc(c(c2)c3ccnn3C)OCCN4CCOCC4
Canonical_SMILES	COc1cccc(c1)C(=O)Nc1ccc(c(c1)c1ccnn1C)OCCN1CCOCC1
InChI	1/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:21,22,1,2,4,3,5,6,9,17,18,23,19,20,24,8,7,11,12,13,10,15,14,16,25,28,26,27,29,31,30,32/E:(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s6;s7;s2d8;s3d7;d4s8;s5d10;d6s10;s11;;;s17;s18;;;;s23;d9;s15s21s25;s17s18s23;s12s16;d16;s19s20;s13s22;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-6.0727,-5.5002,0;-5.2044,-5.0039,0;-1.7425,-4.0027,0;-6.0741,-6.5054,0;-.872,-3.5001,0;1.7757,-5.0994,0;-.875,-5.5052,0;-4.3391,-6.5079,0;2.4416,-5.8454,0;-.0045,-5.0026,0;-4.3377,-5.5027,0;-1.7396,-5.0027,0;-5.2073,-7.0143,0;.0015,-3.9975,0;.8601,-5.5052,0;-3.4716,-5.0027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.2154,-7.1685,0;-6.0756,-8.5131,0;.8675,-1.4975,0;.8675,-2.4975,0;1.9428,-6.7127,0;.9606,-6.5017,0;.8675,-.4975,0;-2.6056,-5.5027,0;-3.4716,-4.0027,0;.8675,1.5129,0;-5.2088,-8.0143,0;.8675,-3.4975,0;-6.5049,-5.2489,0;-5.2037,-4.5039,0;-2.1759,-3.7533,0;-6.5082,-6.7535,0;-.8734,-3.0001,0;1.8812,-4.6107,0;-.8757,-6.0052,0;-3.9057,-6.7573,0;2.9389,-5.7938,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.5488,-7.5411,0;-.118,-6.7959,0;-.1572,-7.5019,0;-6.3249,-8.0797,0;-5.8262,-8.9465,0;-6.5089,-8.7625,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6056,-6.0027,0;
Duplicates	ChEBI177604_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p0.sdf