CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106726_p7 (7129)

Formula C₁₉H₃₁N₂O

MW 303.47

InChIKey BSCWNOXVNYDFLY-PSHQVAFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.3501

PSA 24.75

MR 97.8477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.37771

PM7_Total_Energy_ev -3414.25751

PM7_Electronic_Energy_ev -29186.99117

PM7_Dipole_Debye 14.23733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.471

PM7_LUMO_Energy_ev -3.519

PM7_COSMO_Area_square_ang 356.17

PM7_COSMO_Volue_cubic_ang 424.96

PM7_Electron_Affinity_ev 3.519

PM7_Ionization_Energy_ev 11.471

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -7.495

PM7_Electronigativity_ev 7.495

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 7.064263707243461

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

SMILES c1ccc(cc1)CC(=O)N(CC)C(C[NH+]2CCCC2)C(C)C

Canonical_SMILES CCN([C@@H](C(C)C)C[NH+]1CCCC1)C(=O)Cc1ccccc1

InChI 1/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/p+1/fC19H31N2O/h20H/q+1

InChI_3D 1S/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:12,13,14,17,1,2,3,8,9,4,5,10,11,15,16,18,6,19,7,20,21,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12;s13s14;s16s18;s10s11s16;s7s17s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:2.1624,7.9206,0;2.3753,6.9435,0;1.2115,8.2304,0;1.6297,6.2693,0;.466,7.5561,0;.6713,6.5722,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3014,3.6391,0;-2.7562,3.6532,0;-2.6852,5.0656,0;-.0704,5.9014,0;-.673,2.8406,0;.3497,3.946,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;2.5333,8.256,0;2.8514,6.7907,0;1.1072,8.7193,0;1.7362,5.7808,0;-.0094,7.711,0;.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;1.4549,4.1149,0;1.1479,3.1632,0;1.7773,3.4856,0;-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;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;.1962,3.4702,0;.5032,4.4219,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL106726_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p7.sdf

Formula	C₁₉H₃₁N₂O
MW	303.47
InChIKey	BSCWNOXVNYDFLY-PSHQVAFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.3501
PSA	24.75
MR	97.8477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.37771
PM7_Total_Energy_ev	-3414.25751
PM7_Electronic_Energy_ev	-29186.99117
PM7_Dipole_Debye	14.23733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.471
PM7_LUMO_Energy_ev	-3.519
PM7_COSMO_Area_square_ang	356.17
PM7_COSMO_Volue_cubic_ang	424.96
PM7_Electron_Affinity_ev	3.519
PM7_Ionization_Energy_ev	11.471
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-7.495
PM7_Electronigativity_ev	7.495
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	7.064263707243461
OPENEYE_Name	~{N}-ethyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(CC)C(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CCN([C@@H](C(C)C)C[NH+]1CCCC1)C(=O)Cc1ccccc1
InChI	1/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/p+1/fC19H31N2O/h20H/q+1
InChI_3D	1S/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:12,13,14,17,1,2,3,8,9,4,5,10,11,15,16,18,6,19,7,20,21,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12;s13s14;s16s18;s10s11s16;s7s17s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:2.1624,7.9206,0;2.3753,6.9435,0;1.2115,8.2304,0;1.6297,6.2693,0;.466,7.5561,0;.6713,6.5722,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3014,3.6391,0;-2.7562,3.6532,0;-2.6852,5.0656,0;-.0704,5.9014,0;-.673,2.8406,0;.3497,3.946,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;2.5333,8.256,0;2.8514,6.7907,0;1.1072,8.7193,0;1.7362,5.7808,0;-.0094,7.711,0;.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;1.4549,4.1149,0;1.1479,3.1632,0;1.7773,3.4856,0;-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;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;.1962,3.4702,0;.5032,4.4219,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL106726_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p7.sdf