CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188513_s0 (102820)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey MPUDRFKULIOFIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.39

logP 3.3171

PSA 60.78

MR 89.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.12134

PM7_Total_Energy_ev -3736.50468

PM7_Electronic_Energy_ev -28105.3592

PM7_Dipole_Debye 2.63645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 336.73

PM7_COSMO_Volue_cubic_ang 393.39

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.4348987108655615

OPENEYE_Name [(3~{S})-3-[(~{E})-8-quinolylmethyleneamino]oxybutyl] cyclopropanecarboxylate

SMILES c1cc2cccnc2c(c1)C=NOC(C)CCOC(=O)C3CC3

Canonical_SMILES C[C@H](O/N=C/c1cccc2c1nccc2)CCOC(=O)C1CC1

InChI 1/C18H20N2O3/c1-13(9-11-22-18(21)15-7-8-15)23-20-12-16-5-2-4-14-6-3-10-19-17(14)16/h2-6,10,12-13,15H,7-9,11H2,1H3

InChI_3D 1S/C18H20N2O3/c1-13(9-11-22-18(21)15-7-8-15)23-20-12-16-5-2-4-14-6-3-10-19-17(14)16/h2-6,10,12-13,15H,7-9,11H2,1H3/b20-12+/t13-/m0/s1

AuxInfo 1/0/N:15,1,2,3,5,4,12,13,16,6,17,10,18,7,14,8,9,11,19,20,21,22,23/E:(7,8)/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;s8;;;s12;s11s12s13;;;s16;s15s16;d6s9;w10;d11;s11s17;s18s20;s1;s2;s3;s4;s5;s6;s10;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;/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;.8707,2.5185,0;.7726,5.6166,0;.5056,7.1272,0;1.4452,7.4695,0;1.2726,6.4826,0;-2.2274,2.1525,0;-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;1.3037,2.7685,0;.2556,7.5602,0;.1225,6.8059,0;1.9452,7.4701,0;1.358,7.9619,0;1.7426,6.3119,0;-2.6604,2.4025,0;-1.7944,1.9025,0;-2.4774,1.7195,0;-1.6604,4.1345,0;-.7944,3.6345,0;-.2944,4.5006,0;-1.1604,5.0006,0;-2.1604,3.2685,0;

Duplicates ChEBI188513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188513_s0.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	MPUDRFKULIOFIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.39
logP	3.3171
PSA	60.78
MR	89.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.12134
PM7_Total_Energy_ev	-3736.50468
PM7_Electronic_Energy_ev	-28105.3592
PM7_Dipole_Debye	2.63645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	336.73
PM7_COSMO_Volue_cubic_ang	393.39
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.4348987108655615
OPENEYE_Name	[(3~{S})-3-[(~{E})-8-quinolylmethyleneamino]oxybutyl] cyclopropanecarboxylate
SMILES	c1cc2cccnc2c(c1)C=NOC(C)CCOC(=O)C3CC3
Canonical_SMILES	C[C@H](O/N=C/c1cccc2c1nccc2)CCOC(=O)C1CC1
InChI	1/C18H20N2O3/c1-13(9-11-22-18(21)15-7-8-15)23-20-12-16-5-2-4-14-6-3-10-19-17(14)16/h2-6,10,12-13,15H,7-9,11H2,1H3
InChI_3D	1S/C18H20N2O3/c1-13(9-11-22-18(21)15-7-8-15)23-20-12-16-5-2-4-14-6-3-10-19-17(14)16/h2-6,10,12-13,15H,7-9,11H2,1H3/b20-12+/t13-/m0/s1
AuxInfo	1/0/N:15,1,2,3,5,4,12,13,16,6,17,10,18,7,14,8,9,11,19,20,21,22,23/E:(7,8)/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;s8;;;s12;s11s12s13;;;s16;s15s16;d6s9;w10;d11;s11s17;s18s20;s1;s2;s3;s4;s5;s6;s10;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;/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;.8707,2.5185,0;.7726,5.6166,0;.5056,7.1272,0;1.4452,7.4695,0;1.2726,6.4826,0;-2.2274,2.1525,0;-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;1.3037,2.7685,0;.2556,7.5602,0;.1225,6.8059,0;1.9452,7.4701,0;1.358,7.9619,0;1.7426,6.3119,0;-2.6604,2.4025,0;-1.7944,1.9025,0;-2.4774,1.7195,0;-1.6604,4.1345,0;-.7944,3.6345,0;-.2944,4.5006,0;-1.1604,5.0006,0;-2.1604,3.2685,0;
Duplicates	ChEBI188513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188513_s0.sdf