CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109139_t0 (9799)

Formula C₁₅H₂₁N₃O₆

MW 339.35

InChIKey XXHOMXSOWMENHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.95

logP 0.2107

PSA 122.9

MR 90.2256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.42583

PM7_Total_Energy_ev -4452.65509

PM7_Electronic_Energy_ev -34254.89665

PM7_Dipole_Debye 6.88166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 330.9

PM7_COSMO_Volue_cubic_ang 396.99

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.469130164757369

OPENEYE_Name [2-[bis(2-hydroxyethyl)amino]-5-nitro-phenyl]-morpholino-methanone

SMILES c1cc(cc(c1N(CCO)CCO)C(=O)N2CCOCC2)[N+](=O)[O-]

Canonical_SMILES OCCN(c1ccc(cc1C(=O)N1CCOCC1)[N](=O)O)CCO

InChI 1/C15H21N3O6/c19-7-3-16(4-8-20)14-2-1-12(18(22)23)11-13(14)15(21)17-5-9-24-10-6-17/h1-2,11,19-20H,3-10H2

InChI_3D 1S/C15H22N3O6/c19-7-3-16(4-8-20)14-2-1-12(18(22)23)11-13(14)15(21)17-5-9-24-10-6-17/h1-2,11,19-20H,3-10H2,(H,22,23)

AuxInfo 1/0/N:2,1,12,13,8,9,14,15,10,11,3,6,4,5,7,17,16,18,23,24,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(19,20)(22,23)/CRV:18.5/rA:45nCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;s9;;;s12;s13;s7s8s9;s5s12s13;s6;s18;d7;d18;s10s11;s14;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s23;s24;/rC:-1.5134,-3.8763,0;-2.3846,-3.375,0;-1.5193,-1.8712,0;-.648,-2.3725,0;-.6495,-3.3725,0;-2.392,-2.3699,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7326,-3.7441,0;.8688,-5.2453,0;2.5979,-3.2428,0;.8702,-6.2453,0;.8675,-.4975,0;.8673,-4.2453,0;-3.2588,-1.8711,0;-4.1241,-2.3724,0;1.7335,-1.9975,0;-3.2602,-.8711,0;.8675,1.5129,0;3.4632,-2.7416,0;.8717,-7.2453,0;-1.5119,-4.3763,0;-2.8165,-3.6269,0;-1.5186,-1.3712,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9832,-4.1767,0;1.482,-3.3114,0;.3688,-5.2461,0;1.3688,-5.2446,0;2.3473,-2.8102,0;2.8485,-3.6755,0;1.3702,-6.2446,0;.3702,-6.2461,0;3.4625,-2.2416,0;1.305,-7.4947,0;

Duplicates CHEMBL109139_t0;CHEMBL109139_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109139_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109139_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109139_t0.sdf

Formula	C₁₅H₂₁N₃O₆
MW	339.35
InChIKey	XXHOMXSOWMENHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.95
logP	0.2107
PSA	122.9
MR	90.2256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.42583
PM7_Total_Energy_ev	-4452.65509
PM7_Electronic_Energy_ev	-34254.89665
PM7_Dipole_Debye	6.88166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	330.9
PM7_COSMO_Volue_cubic_ang	396.99
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.469130164757369
OPENEYE_Name	[2-[bis(2-hydroxyethyl)amino]-5-nitro-phenyl]-morpholino-methanone
SMILES	c1cc(cc(c1N(CCO)CCO)C(=O)N2CCOCC2)[N+](=O)[O-]
Canonical_SMILES	OCCN(c1ccc(cc1C(=O)N1CCOCC1)[N](=O)O)CCO
InChI	1/C15H21N3O6/c19-7-3-16(4-8-20)14-2-1-12(18(22)23)11-13(14)15(21)17-5-9-24-10-6-17/h1-2,11,19-20H,3-10H2
InChI_3D	1S/C15H22N3O6/c19-7-3-16(4-8-20)14-2-1-12(18(22)23)11-13(14)15(21)17-5-9-24-10-6-17/h1-2,11,19-20H,3-10H2,(H,22,23)
AuxInfo	1/0/N:2,1,12,13,8,9,14,15,10,11,3,6,4,5,7,17,16,18,23,24,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(19,20)(22,23)/CRV:18.5/rA:45nCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;s9;;;s12;s13;s7s8s9;s5s12s13;s6;s18;d7;d18;s10s11;s14;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s23;s24;/rC:-1.5134,-3.8763,0;-2.3846,-3.375,0;-1.5193,-1.8712,0;-.648,-2.3725,0;-.6495,-3.3725,0;-2.392,-2.3699,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7326,-3.7441,0;.8688,-5.2453,0;2.5979,-3.2428,0;.8702,-6.2453,0;.8675,-.4975,0;.8673,-4.2453,0;-3.2588,-1.8711,0;-4.1241,-2.3724,0;1.7335,-1.9975,0;-3.2602,-.8711,0;.8675,1.5129,0;3.4632,-2.7416,0;.8717,-7.2453,0;-1.5119,-4.3763,0;-2.8165,-3.6269,0;-1.5186,-1.3712,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9832,-4.1767,0;1.482,-3.3114,0;.3688,-5.2461,0;1.3688,-5.2446,0;2.3473,-2.8102,0;2.8485,-3.6755,0;1.3702,-6.2446,0;.3702,-6.2461,0;3.4625,-2.2416,0;1.305,-7.4947,0;
Duplicates	CHEMBL109139_t0;CHEMBL109139_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109139_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109139_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109139_t0.sdf