CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177604_p7 (93867)

Formula C₂₄H₂₉N₄O₄

MW 437.52

InChIKey ZEOQUKRCASTCFR-PBFFPSJFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.2841

PSA 79.05

MR 126.903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.75983

PM7_Total_Energy_ev -5256.55719

PM7_Electronic_Energy_ev -45876.3814

PM7_Dipole_Debye 19.30848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 448.84

PM7_COSMO_Volue_cubic_ang 530.45

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -7.393

PM7_Electronigativity_ev 7.393

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 8.000065720140515

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

SMILES c1cc(cc(c1)OC)C(=O)Nc2ccc(c(c2)c3ccnn3C)OCC[NH+]4CCOCC4

Canonical_SMILES COc1cccc(c1)C(=O)Nc1ccc(c(c1)c1ccnn1C)OCC[NH+]1CCOCC1

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)/p+1/fC24H29N4O4/h26,28H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:.8672,-9.9578,0;1.2143,-9.0199,0;1.5985,-5.4355,0;1.5115,-10.7293,0;1.9432,-4.4913,0;5.2754,-5.6159,0;3.2283,-6.0305,0;2.8433,-9.6173,0;6.1594,-5.1486,0;3.573,-5.0863,0;2.199,-8.8457,0;2.2428,-6.2004,0;2.5028,-10.563,0;2.9322,-4.3119,0;4.5585,-4.9165,0;2.5419,-7.9064,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1842,-2.4693,0;2.7994,-12.2695,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.9942,-4.162,0;5,-4.0175,0;.8675,-.4975,0;1.8999,-7.1397,0;3.5269,-7.7337,0;.8675,1.5129,0;3.1437,-11.3306,0;3.2752,-3.3725,0;.3745,-10.0427,0;.8938,-8.6361,0;1.1062,-5.5226,0;1.338,-11.1983,0;1.6211,-4.1089,0;5.2039,-6.1107,0;3.5488,-6.4143,0;3.3356,-9.5302,0;6.6076,-5.3703,0;-.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;4.6265,-2.2362,0;3.9511,-2.0269,0;3.7419,-2.7023,0;2.33,-12.0974,0;3.2689,-12.4417,0;2.6273,-12.7389,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.4074,-7.2261,0;.5465,-.8808,0;

Duplicates ChEBI177604_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p7.sdf

Formula	C₂₄H₂₉N₄O₄
MW	437.52
InChIKey	ZEOQUKRCASTCFR-PBFFPSJFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.2841
PSA	79.05
MR	126.903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.75983
PM7_Total_Energy_ev	-5256.55719
PM7_Electronic_Energy_ev	-45876.3814
PM7_Dipole_Debye	19.30848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	448.84
PM7_COSMO_Volue_cubic_ang	530.45
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-7.393
PM7_Electronigativity_ev	7.393
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	8.000065720140515
OPENEYE_Name	3-methoxy-~{N}-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide
SMILES	c1cc(cc(c1)OC)C(=O)Nc2ccc(c(c2)c3ccnn3C)OCC[NH+]4CCOCC4
Canonical_SMILES	COc1cccc(c1)C(=O)Nc1ccc(c(c1)c1ccnn1C)OCC[NH+]1CCOCC1
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)/p+1/fC24H29N4O4/h26,28H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:.8672,-9.9578,0;1.2143,-9.0199,0;1.5985,-5.4355,0;1.5115,-10.7293,0;1.9432,-4.4913,0;5.2754,-5.6159,0;3.2283,-6.0305,0;2.8433,-9.6173,0;6.1594,-5.1486,0;3.573,-5.0863,0;2.199,-8.8457,0;2.2428,-6.2004,0;2.5028,-10.563,0;2.9322,-4.3119,0;4.5585,-4.9165,0;2.5419,-7.9064,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1842,-2.4693,0;2.7994,-12.2695,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.9942,-4.162,0;5,-4.0175,0;.8675,-.4975,0;1.8999,-7.1397,0;3.5269,-7.7337,0;.8675,1.5129,0;3.1437,-11.3306,0;3.2752,-3.3725,0;.3745,-10.0427,0;.8938,-8.6361,0;1.1062,-5.5226,0;1.338,-11.1983,0;1.6211,-4.1089,0;5.2039,-6.1107,0;3.5488,-6.4143,0;3.3356,-9.5302,0;6.6076,-5.3703,0;-.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;4.6265,-2.2362,0;3.9511,-2.0269,0;3.7419,-2.7023,0;2.33,-12.0974,0;3.2689,-12.4417,0;2.6273,-12.7389,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.4074,-7.2261,0;.5465,-.8808,0;
Duplicates	ChEBI177604_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177604_p7.sdf