CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107780_p0_t1 (8327)

Formula C₁₈H₂₈N₃O₃

MW 334.44

InChIKey GTBMZFRUDYKTGG-WXSJFGJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.3914

PSA 70.57

MR 101.863

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.79701

PM7_Total_Energy_ev -4024.59587

PM7_Electronic_Energy_ev -33036.48657

PM7_Dipole_Debye 19.82279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.555

PM7_LUMO_Energy_ev -3.398

PM7_COSMO_Area_square_ang 364.08

PM7_COSMO_Volue_cubic_ang 433.63

PM7_Electron_Affinity_ev 3.398

PM7_Ionization_Energy_ev 12.555

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -7.9765

PM7_Electronigativity_ev 7.9765

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 6.9481874249208255

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

SMILES c1cc(ccc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C)N(=O)=O

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(cc1)N(=O)=O)C)C[NH+]1CCCC1)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/p+1/fC18H28N3O3/h20H/q+1

InChI_3D 1S/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/p+1/t17-/m1/s1

AuxInfo 1/1/N:12,13,14,8,9,1,2,3,4,10,11,15,16,17,5,6,18,7,20,21,19,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(23,24)/F:m/E:m/CRV:21.5/rA:52cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;s5s7;;s12s13;s16s17;s6;s7s14s18;s10s11s16;d7;d19;d19;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;s21;/rC:.4584,7.5493,0;1.6222,6.2624,0;1.204,8.2235,0;2.3677,6.9367,0;.6713,6.5722,0;2.1624,7.9206,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;.3497,3.946,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;2.9041,8.5914,0;-.602,4.253,0;.5008,1.5426,0;-1.7638,5.5376,0;2.6941,9.5691,0;3.8558,8.2844,0;-.0177,7.7021,0;1.7265,5.7734,0;1.0975,8.712,0;2.8431,6.7818,0;.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;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;-3.0561,4.7303,0;-2.3144,5.401,0;-3.0206,5.4365,0;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL107780_p0_t1;CHEMBL107780_p7_t0;CHEMBL107780_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t1.sdf

Formula	C₁₈H₂₈N₃O₃
MW	334.44
InChIKey	GTBMZFRUDYKTGG-WXSJFGJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.3914
PSA	70.57
MR	101.863
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.79701
PM7_Total_Energy_ev	-4024.59587
PM7_Electronic_Energy_ev	-33036.48657
PM7_Dipole_Debye	19.82279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.555
PM7_LUMO_Energy_ev	-3.398
PM7_COSMO_Area_square_ang	364.08
PM7_COSMO_Volue_cubic_ang	433.63
PM7_Electron_Affinity_ev	3.398
PM7_Ionization_Energy_ev	12.555
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-7.9765
PM7_Electronigativity_ev	7.9765
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	6.9481874249208255
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-2-(4-nitrophenyl)acetamide
SMILES	c1cc(ccc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C)N(=O)=O
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(cc1)N(=O)=O)C)C[NH+]1CCCC1)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/p+1/fC18H28N3O3/h20H/q+1
InChI_3D	1S/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/p+1/t17-/m1/s1
AuxInfo	1/1/N:12,13,14,8,9,1,2,3,4,10,11,15,16,17,5,6,18,7,20,21,19,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(23,24)/F:m/E:m/CRV:21.5/rA:52cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;s5s7;;s12s13;s16s17;s6;s7s14s18;s10s11s16;d7;d19;d19;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;s21;/rC:.4584,7.5493,0;1.6222,6.2624,0;1.204,8.2235,0;2.3677,6.9367,0;.6713,6.5722,0;2.1624,7.9206,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;.3497,3.946,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;2.9041,8.5914,0;-.602,4.253,0;.5008,1.5426,0;-1.7638,5.5376,0;2.6941,9.5691,0;3.8558,8.2844,0;-.0177,7.7021,0;1.7265,5.7734,0;1.0975,8.712,0;2.8431,6.7818,0;.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;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;-3.0561,4.7303,0;-2.3144,5.401,0;-3.0206,5.4365,0;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL107780_p0_t1;CHEMBL107780_p7_t0;CHEMBL107780_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107780_p0_t1.sdf