CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188566_s0 (102870)

Formula C₂₅H₃₄N₂O₃

MW 410.56

InChIKey PTRPJWUHVVKGEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.72

logP 6.2139

PSA 60.78

MR 124.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.06268

PM7_Total_Energy_ev -4786.61294

PM7_Electronic_Energy_ev -44161.04773

PM7_Dipole_Debye 3.53856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 439.81

PM7_COSMO_Volue_cubic_ang 570.66

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.41230333421018

OPENEYE_Name [(3~{S})-3-[(~{E})-8-quinolylmethyleneamino]oxybutyl] undec-10-enoate

SMILES c1cc2cccnc2c(c1)C=NOC(C)CCOC(=O)CCCCCCCCC=C

Canonical_SMILES C=CCCCCCCCCC(=O)OCC[C@@H](O/N=C/c1cccc2c1nccc2)C

InChI 1/C25H34N2O3/c1-3-4-5-6-7-8-9-10-16-24(28)29-19-17-21(2)30-27-20-23-14-11-13-22-15-12-18-26-25(22)23/h3,11-15,18,20-21H,1,4-10,16-17,19H2,2H3

InChI_3D 1S/C25H34N2O3/c1-3-4-5-6-7-8-9-10-16-24(28)29-19-17-21(2)30-27-20-23-14-11-13-22-15-12-18-26-25(22)23/h3,11-15,18,20-21H,1,4-10,16-17,19H2,2H3/b27-20+/t21-/m0/s1

AuxInfo 1/0/N:10,14,12,15,17,19,21,22,20,18,1,2,3,5,4,16,23,6,24,11,25,7,8,13,9,26,27,28,29,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;;s8;d10;;;s12;s13;s15;s16;s17;s18;s19;s20s21;;s23;s14s23;d6s9;w11;d13;s13s24;s25s27;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;4.7726,14.2768,0;.8707,2.5185,0;5.2726,13.4108,0;.7726,5.6166,0;-2.2274,2.1525,0;4.7726,12.5448,0;1.2726,6.4826,0;4.2726,11.6788,0;1.7726,7.3486,0;3.7726,10.8127,0;2.2726,8.2147,0;3.2726,9.9467,0;2.7726,9.0807,0;-1.2274,3.8845,0;-.7274,4.7506,0;-1.7274,3.0185,0;2.6125,1.5125,0;.0047,3.0185,0;1.2726,4.7506,0;-.2274,5.6166,0;-.8614,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;5.0226,14.7098,0;4.2726,14.2768,0;1.3037,2.7685,0;5.7726,13.4108,0;-2.6604,2.4025,0;-1.7944,1.9025,0;-2.4774,1.7195,0;4.3396,12.7948,0;5.2056,12.2948,0;1.7056,6.2326,0;.8396,6.7326,0;3.8396,11.9288,0;4.7056,11.4288,0;2.2056,7.0986,0;1.3396,7.5986,0;3.3396,11.0627,0;4.2056,10.5627,0;2.7056,7.9647,0;1.8396,8.4647,0;2.8396,10.1967,0;3.7056,9.6967,0;3.2056,8.8307,0;2.3396,9.3307,0;-1.6604,4.1345,0;-.7944,3.6345,0;-.2944,4.5006,0;-1.1604,5.0006,0;-2.1604,3.2685,0;

Duplicates ChEBI188566_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188566_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188566_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188566_s0.sdf

Formula	C₂₅H₃₄N₂O₃
MW	410.56
InChIKey	PTRPJWUHVVKGEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.72
logP	6.2139
PSA	60.78
MR	124.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.06268
PM7_Total_Energy_ev	-4786.61294
PM7_Electronic_Energy_ev	-44161.04773
PM7_Dipole_Debye	3.53856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	439.81
PM7_COSMO_Volue_cubic_ang	570.66
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.41230333421018
OPENEYE_Name	[(3~{S})-3-[(~{E})-8-quinolylmethyleneamino]oxybutyl] undec-10-enoate
SMILES	c1cc2cccnc2c(c1)C=NOC(C)CCOC(=O)CCCCCCCCC=C
Canonical_SMILES	C=CCCCCCCCCC(=O)OCC[C@@H](O/N=C/c1cccc2c1nccc2)C
InChI	1/C25H34N2O3/c1-3-4-5-6-7-8-9-10-16-24(28)29-19-17-21(2)30-27-20-23-14-11-13-22-15-12-18-26-25(22)23/h3,11-15,18,20-21H,1,4-10,16-17,19H2,2H3
InChI_3D	1S/C25H34N2O3/c1-3-4-5-6-7-8-9-10-16-24(28)29-19-17-21(2)30-27-20-23-14-11-13-22-15-12-18-26-25(22)23/h3,11-15,18,20-21H,1,4-10,16-17,19H2,2H3/b27-20+/t21-/m0/s1
AuxInfo	1/0/N:10,14,12,15,17,19,21,22,20,18,1,2,3,5,4,16,23,6,24,11,25,7,8,13,9,26,27,28,29,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;;s8;d10;;;s12;s13;s15;s16;s17;s18;s19;s20s21;;s23;s14s23;d6s9;w11;d13;s13s24;s25s27;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;4.7726,14.2768,0;.8707,2.5185,0;5.2726,13.4108,0;.7726,5.6166,0;-2.2274,2.1525,0;4.7726,12.5448,0;1.2726,6.4826,0;4.2726,11.6788,0;1.7726,7.3486,0;3.7726,10.8127,0;2.2726,8.2147,0;3.2726,9.9467,0;2.7726,9.0807,0;-1.2274,3.8845,0;-.7274,4.7506,0;-1.7274,3.0185,0;2.6125,1.5125,0;.0047,3.0185,0;1.2726,4.7506,0;-.2274,5.6166,0;-.8614,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;5.0226,14.7098,0;4.2726,14.2768,0;1.3037,2.7685,0;5.7726,13.4108,0;-2.6604,2.4025,0;-1.7944,1.9025,0;-2.4774,1.7195,0;4.3396,12.7948,0;5.2056,12.2948,0;1.7056,6.2326,0;.8396,6.7326,0;3.8396,11.9288,0;4.7056,11.4288,0;2.2056,7.0986,0;1.3396,7.5986,0;3.3396,11.0627,0;4.2056,10.5627,0;2.7056,7.9647,0;1.8396,8.4647,0;2.8396,10.1967,0;3.7056,9.6967,0;3.2056,8.8307,0;2.3396,9.3307,0;-1.6604,4.1345,0;-.7944,3.6345,0;-.2944,4.5006,0;-1.1604,5.0006,0;-2.1604,3.2685,0;
Duplicates	ChEBI188566_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188566_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188566_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188566_s0.sdf