CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181530_t0 (97053)

Formula C₂₄H₂₆N₂O₆

MW 438.48

InChIKey HATJVFBKNDNVNS-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.9951

PSA 94.17

MR 117.537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.66676

PM7_Total_Energy_ev -5442.18253

PM7_Electronic_Energy_ev -49338.80615

PM7_Dipole_Debye 2.38119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 420.54

PM7_COSMO_Volue_cubic_ang 535.44

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.279894259019861

OPENEYE_Name ~{N}-[(~{Z})-2-[acetyl-(2-oxo-3-phenyl-propyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide

SMILES c1ccc(cc1)CC(=O)CN(C(=CNC(=O)C)Cc2cc3c(c(c2)OC)OCO3)C(=O)C

Canonical_SMILES COc1cc(C/C(=C/NC(=O)C)/N(C(=O)C)CC(=O)Cc2ccccc2)cc2c1OCO2

InChI 1/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,22,23,7,6,13,24,18,16,17,8,9,14,15,12,10,11,25,26,28,29,27,32,30,31/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;w13;;;;;s16;s17;;s9s14;s8s15;s15;s13s16;s14s17s24;d15;d16;d17;s10s18;s11s18;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-6.0761,2.4909,0;-6.0776,1.4909,0;-5.2122,2.9946,0;-5.2064,.9895,0;-4.341,2.4932,0;.868,-1.5037,0;;-4.3336,1.4881,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-1.7292,-3.0082,0;-1.7306,-2.0082,0;-2.6002,.4906,0;-.8611,-4.507,0;-3.4627,-2.0107,0;3.2858,-.5036,0;.0056,-5.0058,0;-3.4613,-3.0107,0;1.734,2.0079,0;-.8653,-1.507,0;-3.4669,.9893,0;-2.5988,-.5094,0;-.8625,-3.507,0;-2.5974,-1.5094,0;-1.7349,.9918,0;-1.7264,-5.0082,0;-4.3294,-1.5119,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-6.5095,2.7403,0;-6.5106,1.2409,0;-5.2136,3.4946,0;-5.2071,.4895,0;-3.909,2.7451,0;.8677,-2.0037,0;-.4337,.2487,0;-2.1619,-3.2588,0;3.6573,-.169,0;3.6574,-.8382,0;-.2438,-5.4392,0;.255,-4.5724,0;.439,-5.2552,0;-3.9613,-3.0114,0;-2.9613,-3.01,0;-3.4606,-3.5107,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-3.7163,.556,0;-3.2175,1.4227,0;-3.0988,-.5101,0;-2.0988,-.5087,0;-.4299,-3.2564,0;

Duplicates ChEBI181530_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t0.sdf

Formula	C₂₄H₂₆N₂O₆
MW	438.48
InChIKey	HATJVFBKNDNVNS-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.9951
PSA	94.17
MR	117.537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.66676
PM7_Total_Energy_ev	-5442.18253
PM7_Electronic_Energy_ev	-49338.80615
PM7_Dipole_Debye	2.38119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	420.54
PM7_COSMO_Volue_cubic_ang	535.44
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.279894259019861
OPENEYE_Name	~{N}-[(~{Z})-2-[acetyl-(2-oxo-3-phenyl-propyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide
SMILES	c1ccc(cc1)CC(=O)CN(C(=CNC(=O)C)Cc2cc3c(c(c2)OC)OCO3)C(=O)C
Canonical_SMILES	COc1cc(C/C(=C/NC(=O)C)/N(C(=O)C)CC(=O)Cc2ccccc2)cc2c1OCO2
InChI	1/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,22,23,7,6,13,24,18,16,17,8,9,14,15,12,10,11,25,26,28,29,27,32,30,31/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;w13;;;;;s16;s17;;s9s14;s8s15;s15;s13s16;s14s17s24;d15;d16;d17;s10s18;s11s18;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-6.0761,2.4909,0;-6.0776,1.4909,0;-5.2122,2.9946,0;-5.2064,.9895,0;-4.341,2.4932,0;.868,-1.5037,0;;-4.3336,1.4881,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-1.7292,-3.0082,0;-1.7306,-2.0082,0;-2.6002,.4906,0;-.8611,-4.507,0;-3.4627,-2.0107,0;3.2858,-.5036,0;.0056,-5.0058,0;-3.4613,-3.0107,0;1.734,2.0079,0;-.8653,-1.507,0;-3.4669,.9893,0;-2.5988,-.5094,0;-.8625,-3.507,0;-2.5974,-1.5094,0;-1.7349,.9918,0;-1.7264,-5.0082,0;-4.3294,-1.5119,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-6.5095,2.7403,0;-6.5106,1.2409,0;-5.2136,3.4946,0;-5.2071,.4895,0;-3.909,2.7451,0;.8677,-2.0037,0;-.4337,.2487,0;-2.1619,-3.2588,0;3.6573,-.169,0;3.6574,-.8382,0;-.2438,-5.4392,0;.255,-4.5724,0;.439,-5.2552,0;-3.9613,-3.0114,0;-2.9613,-3.01,0;-3.4606,-3.5107,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-3.7163,.556,0;-3.2175,1.4227,0;-3.0988,-.5101,0;-2.0988,-.5087,0;-.4299,-3.2564,0;
Duplicates	ChEBI181530_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t0.sdf