CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188130_p7_t0 (102494)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey SGLOMINNEBLJFF-YFQAYSKVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 1.5795

PSA 58.92

MR 100.903

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.58572

PM7_Total_Energy_ev -3799.69708

PM7_Electronic_Energy_ev -30686.35333

PM7_Dipole_Debye 3.20665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.846

PM7_LUMO_Energy_ev -5.133

PM7_COSMO_Area_square_ang 366.33

PM7_COSMO_Volue_cubic_ang 406.15

PM7_Electron_Affinity_ev 5.133

PM7_Ionization_Energy_ev 11.846

PM7_Energy_Gap_ev 6.713

PM7_Global_Hardness_ev 3.3565

PM7_Global_Softness_ev 0.29792939073439595

PM7_Chemical_Potential_ev -8.4895

PM7_Electronigativity_ev 8.4895

PM7_Back_Donation_Energy_ev -0.839125

PM7_Electrophilicity_ev 10.736125465514673

OPENEYE_Name [1-methyl-4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]-pentyl-ammonium

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)N(C3=O)C)[NH2+]CCCCC

Canonical_SMILES CCCCC[NH2+]C1=C(C(=O)N(C1=O)C)c1cn(c2c1cccc2)C

InChI 1/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3/p+1/fC19H24N3O2/h20H/q+1

InChI_3D 1S/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,16,17,1,2,18,3,4,19,5,6,7,8,9,10,11,12,22,20,21,23,24/F:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;d9;s9;s10;;;;s13;s16;s17;s18;s5s8s14;s11s12s15;s10s19;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9548,-1.5743,0;2.416,-2.0733,0;3.9559,-2.5759,0;8.8095,1.9516,0;3.0028,2.268,0;2.6884,-3.8356,0;8.0004,1.364,0;7.1913,.7763,0;6.3822,.1886,0;5.573,-.399,0;2.6938,1.3169,0;3.0002,-2.8854,0;4.7639,-.9867,0;1.416,-2.0715,0;4.7649,-3.1637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.1033,1.5471,0;8.5156,2.3562,0;9.214,2.2454,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.2133,-3.6797,0;3.1635,-3.9915,0;2.5325,-4.3107,0;7.7065,1.7685,0;8.2942,.9594,0;6.8974,1.1808,0;7.4851,.3717,0;6.0883,.5932,0;6.676,-.2159,0;5.2792,.0055,0;5.8669,-.8036,0;5.0578,-1.3912,0;4.4701,-.5821,0;

Duplicates ChEBI188130_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p7_t0.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	SGLOMINNEBLJFF-YFQAYSKVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	1.5795
PSA	58.92
MR	100.903
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.58572
PM7_Total_Energy_ev	-3799.69708
PM7_Electronic_Energy_ev	-30686.35333
PM7_Dipole_Debye	3.20665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.846
PM7_LUMO_Energy_ev	-5.133
PM7_COSMO_Area_square_ang	366.33
PM7_COSMO_Volue_cubic_ang	406.15
PM7_Electron_Affinity_ev	5.133
PM7_Ionization_Energy_ev	11.846
PM7_Energy_Gap_ev	6.713
PM7_Global_Hardness_ev	3.3565
PM7_Global_Softness_ev	0.29792939073439595
PM7_Chemical_Potential_ev	-8.4895
PM7_Electronigativity_ev	8.4895
PM7_Back_Donation_Energy_ev	-0.839125
PM7_Electrophilicity_ev	10.736125465514673
OPENEYE_Name	[1-methyl-4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]-pentyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)N(C3=O)C)[NH2+]CCCCC
Canonical_SMILES	CCCCC[NH2+]C1=C(C(=O)N(C1=O)C)c1cn(c2c1cccc2)C
InChI	1/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3/p+1/fC19H24N3O2/h20H/q+1
InChI_3D	1S/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,16,17,1,2,18,3,4,19,5,6,7,8,9,10,11,12,22,20,21,23,24/F:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;d9;s9;s10;;;;s13;s16;s17;s18;s5s8s14;s11s12s15;s10s19;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9548,-1.5743,0;2.416,-2.0733,0;3.9559,-2.5759,0;8.8095,1.9516,0;3.0028,2.268,0;2.6884,-3.8356,0;8.0004,1.364,0;7.1913,.7763,0;6.3822,.1886,0;5.573,-.399,0;2.6938,1.3169,0;3.0002,-2.8854,0;4.7639,-.9867,0;1.416,-2.0715,0;4.7649,-3.1637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.1033,1.5471,0;8.5156,2.3562,0;9.214,2.2454,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.2133,-3.6797,0;3.1635,-3.9915,0;2.5325,-4.3107,0;7.7065,1.7685,0;8.2942,.9594,0;6.8974,1.1808,0;7.4851,.3717,0;6.0883,.5932,0;6.676,-.2159,0;5.2792,.0055,0;5.8669,-.8036,0;5.0578,-1.3912,0;4.4701,-.5821,0;
Duplicates	ChEBI188130_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188130_p7_t0.sdf