CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188878_p0_t0 (103156)

Formula C₂₆H₂₇N₃O₆

MW 477.52

InChIKey CESRMYWARYDYEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.8084

PSA 100.9

MR 138.266

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.40753

PM7_Total_Energy_ev -5883.76361

PM7_Electronic_Energy_ev -50581.75594

PM7_Dipole_Debye 8.62217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 489.31

PM7_COSMO_Volue_cubic_ang 561.39

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.4672396737700604

OPENEYE_Name (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate

SMILES c1cc(ccc1C(c2ccc(cc2)OC)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)N1CCN(CC1)C(=O)Oc1ccc(cc1)[N](=O)O

InChI 1/C26H27N3O6/c1-33-22-9-3-19(4-10-22)25(20-5-11-23(34-2)12-6-20)27-15-17-28(18-16-27)26(30)35-24-13-7-21(8-14-24)29(31)32/h3-14,25H,15-18H2,1-2H3

InChI_3D 1S/C26H28N3O6/c1-33-22-9-3-19(4-10-22)25(20-5-11-23(34-2)12-6-20)27-15-17-28(18-16-27)26(30)35-24-13-7-21(8-14-24)29(31)32/h3-14,25H,15-18H2,1-2H3,(H,31,32)

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,22,23,20,21,13,14,15,17,18,16,26,19,28,27,29,31,30,32,34,35,33/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(31,32)(33,34)/CRV:29.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s11d12;s7d8;s9d10;;;;s20;s21;;;s13s14;s19s20s21;s22s23s26;s15;s29;d19;d29;s16s19;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:1.7349,4.7601,0;-.0001,4.7601,0;3.1149,1.6451,0;3.1149,3.3801,0;.8659,-4.5105,0;2.6009,-4.5105,0;1.7349,5.7653,0;-.0001,5.7653,0;4.1201,1.6451,0;4.1201,3.3801,0;.8659,-3.5053,0;2.6009,-3.5053,0;.8674,4.2626,0;2.6174,2.5126,0;1.7334,-5.008,0;1.7334,-2.9976,0;.8674,6.273,0;4.6278,2.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,8.523,0;6.1278,1.6466,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;2.5994,-6.508,0;.0014,-1.9976,0;.8674,-6.508,0;1.7334,-1.9976,0;.8674,8.023,0;5.6278,2.5126,0;2.1675,4.5095,0;-.4327,4.5095,0;2.8643,1.2125,0;2.8643,3.8127,0;.4333,-4.7611,0;3.0336,-4.7611,0;2.1686,6.014,0;-.4338,6.014,0;4.3688,1.2114,0;4.3688,3.8138,0;.4322,-3.2566,0;3.0347,-3.2566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9834,8.09,0;1.4834,8.956,0;2.1664,8.773,0;5.6948,1.3966,0;6.5608,1.8966,0;6.3778,1.2136,0;.3674,2.5126,0;

Duplicates ChEBI188878_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t0.sdf

Formula	C₂₆H₂₇N₃O₆
MW	477.52
InChIKey	CESRMYWARYDYEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.8084
PSA	100.9
MR	138.266
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.40753
PM7_Total_Energy_ev	-5883.76361
PM7_Electronic_Energy_ev	-50581.75594
PM7_Dipole_Debye	8.62217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	489.31
PM7_COSMO_Volue_cubic_ang	561.39
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.4672396737700604
OPENEYE_Name	(4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)N1CCN(CC1)C(=O)Oc1ccc(cc1)[N](=O)O
InChI	1/C26H27N3O6/c1-33-22-9-3-19(4-10-22)25(20-5-11-23(34-2)12-6-20)27-15-17-28(18-16-27)26(30)35-24-13-7-21(8-14-24)29(31)32/h3-14,25H,15-18H2,1-2H3
InChI_3D	1S/C26H28N3O6/c1-33-22-9-3-19(4-10-22)25(20-5-11-23(34-2)12-6-20)27-15-17-28(18-16-27)26(30)35-24-13-7-21(8-14-24)29(31)32/h3-14,25H,15-18H2,1-2H3,(H,31,32)
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,22,23,20,21,13,14,15,17,18,16,26,19,28,27,29,31,30,32,34,35,33/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(31,32)(33,34)/CRV:29.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s11d12;s7d8;s9d10;;;;s20;s21;;;s13s14;s19s20s21;s22s23s26;s15;s29;d19;d29;s16s19;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:1.7349,4.7601,0;-.0001,4.7601,0;3.1149,1.6451,0;3.1149,3.3801,0;.8659,-4.5105,0;2.6009,-4.5105,0;1.7349,5.7653,0;-.0001,5.7653,0;4.1201,1.6451,0;4.1201,3.3801,0;.8659,-3.5053,0;2.6009,-3.5053,0;.8674,4.2626,0;2.6174,2.5126,0;1.7334,-5.008,0;1.7334,-2.9976,0;.8674,6.273,0;4.6278,2.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,8.523,0;6.1278,1.6466,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;2.5994,-6.508,0;.0014,-1.9976,0;.8674,-6.508,0;1.7334,-1.9976,0;.8674,8.023,0;5.6278,2.5126,0;2.1675,4.5095,0;-.4327,4.5095,0;2.8643,1.2125,0;2.8643,3.8127,0;.4333,-4.7611,0;3.0336,-4.7611,0;2.1686,6.014,0;-.4338,6.014,0;4.3688,1.2114,0;4.3688,3.8138,0;.4322,-3.2566,0;3.0347,-3.2566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9834,8.09,0;1.4834,8.956,0;2.1664,8.773,0;5.6948,1.3966,0;6.5608,1.8966,0;6.3778,1.2136,0;.3674,2.5126,0;
Duplicates	ChEBI188878_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188878_p0_t0.sdf