CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107780_p0_t0 (8326)

Formula C₁₈H₂₇N₃O₃

MW 333.43

InChIKey GTBMZFRUDYKTGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.0686

PSA 73.21

MR 99.3195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.20075

PM7_Total_Energy_ev -4017.11993

PM7_Electronic_Energy_ev -32796.24186

PM7_Dipole_Debye 9.38343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 356.51

PM7_COSMO_Volue_cubic_ang 433.15

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.1514150183846836

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-(4-nitrophenyl)acetamide

SMILES c1cc(ccc1CC(=O)N(C)C(CN2CCCC2)C(C)C)[N+](=O)[O-]

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(cc1)[N](=O)O)C)CN1CCCC1)C

InChI 1/C18H27N3O3/c1-14(2)17(13-20-10-4-5-11-20)19(3)18(22)12-15-6-8-16(9-7-15)21(23)24/h6-9,14,17H,4-5,10-13H2,1-3H3

InChI_3D 1S/C18H28N3O3/c1-14(2)17(13-20-10-4-5-11-20)19(3)18(22)12-15-6-8-16(9-7-15)21(23)24/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,23,24)/t17-/m1/s1

AuxInfo 1/0/N:12,13,14,8,9,1,2,3,4,10,11,15,16,17,5,6,18,7,20,19,21,23,22,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:21.5/rA:51cCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;s5s7;;s12s13;s16s17;s10s11s16;s7s14s18;s6;s21;d7;d21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-3.5024,5.27,0;-3.4998,3.535,0;-4.5076,5.2685,0;-4.5049,3.5335,0;-3.0036,4.4033,0;-5.014,4.4002,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-6.014,4.3987,0;-6.5153,5.2639,0;-.5049,5.2731,0;-6.5126,3.5319,0;-3.2524,5.703,0;-3.2485,3.1027,0;-4.757,5.7018,0;-4.753,3.0993,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;

Duplicates CHEMBL107780_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t0.sdf

Formula	C₁₈H₂₇N₃O₃
MW	333.43
InChIKey	GTBMZFRUDYKTGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.0686
PSA	73.21
MR	99.3195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.20075
PM7_Total_Energy_ev	-4017.11993
PM7_Electronic_Energy_ev	-32796.24186
PM7_Dipole_Debye	9.38343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	356.51
PM7_COSMO_Volue_cubic_ang	433.15
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.1514150183846836
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-(4-nitrophenyl)acetamide
SMILES	c1cc(ccc1CC(=O)N(C)C(CN2CCCC2)C(C)C)[N+](=O)[O-]
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(cc1)[N](=O)O)C)CN1CCCC1)C
InChI	1/C18H27N3O3/c1-14(2)17(13-20-10-4-5-11-20)19(3)18(22)12-15-6-8-16(9-7-15)21(23)24/h6-9,14,17H,4-5,10-13H2,1-3H3
InChI_3D	1S/C18H28N3O3/c1-14(2)17(13-20-10-4-5-11-20)19(3)18(22)12-15-6-8-16(9-7-15)21(23)24/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,23,24)/t17-/m1/s1
AuxInfo	1/0/N:12,13,14,8,9,1,2,3,4,10,11,15,16,17,5,6,18,7,20,19,21,23,22,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:21.5/rA:51cCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;s5s7;;s12s13;s16s17;s10s11s16;s7s14s18;s6;s21;d7;d21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-3.5024,5.27,0;-3.4998,3.535,0;-4.5076,5.2685,0;-4.5049,3.5335,0;-3.0036,4.4033,0;-5.014,4.4002,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-6.014,4.3987,0;-6.5153,5.2639,0;-.5049,5.2731,0;-6.5126,3.5319,0;-3.2524,5.703,0;-3.2485,3.1027,0;-4.757,5.7018,0;-4.753,3.0993,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;
Duplicates	CHEMBL107780_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t0.sdf