CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185169_p7 (2526930)

Formula C₁₉H₂₇N₂

MW 283.44

InChIKey LSFBGLYGXOONEM-NGGORCDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 3.4836

PSA 21.54

MR 91.0594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.15417

PM7_Total_Energy_ev -3064.75087

PM7_Electronic_Energy_ev -24512.24413

PM7_Dipole_Debye 4.92998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.658

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 340.56

PM7_COSMO_Volue_cubic_ang 388.27

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 11.658

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -7.65

PM7_Electronigativity_ev 7.65

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 7.300711077844311

OPENEYE_Name benzyl-[(1-cyclopentyl-2,5-dimethyl-pyrrol-3-yl)methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)C3CCCC3)C

Canonical_SMILES Cc1cc(c(n1C1CCCC1)C)C[NH2+]Cc1ccccc1

InChI 1/C19H26N2/c1-15-12-18(14-20-13-17-8-4-3-5-9-17)16(2)21(15)19-10-6-7-11-19/h3-5,8-9,12,19-20H,6-7,10-11,13-14H2,1-2H3/p+1/fC19H27N2/h20H/q+1

InChI_3D 1S/C19H26N2/c1-15-12-18(14-20-13-17-8-4-3-5-9-17)16(2)21(15)19-10-6-7-11-19/h3-5,8-9,12,19-20H,6-7,10-11,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,11,12,4,5,13,14,6,18,19,9,10,7,8,15,21,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s11;s11;s12;s13s14;s9;s10;s7;s8;s9s10s15;s18s19;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.898,4.1033,0;1.1537,4.7736,0;1.4926,3.1876,0;.2847,4.2698,0;.4981,3.2926,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.7619,-2.4292,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;2.1916,4.508,0;2.3313,3.8539,0;.8593,5.1778,0;1.5251,5.1083,0;1.9683,3.0337,0;1.3889,2.6985,0;-.1902,4.1133,0;.0799,4.726,0;.0011,3.2386,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL5185169_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p7.sdf

Formula	C₁₉H₂₇N₂
MW	283.44
InChIKey	LSFBGLYGXOONEM-NGGORCDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	3.4836
PSA	21.54
MR	91.0594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.15417
PM7_Total_Energy_ev	-3064.75087
PM7_Electronic_Energy_ev	-24512.24413
PM7_Dipole_Debye	4.92998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.658
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	340.56
PM7_COSMO_Volue_cubic_ang	388.27
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	11.658
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-7.65
PM7_Electronigativity_ev	7.65
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	7.300711077844311
OPENEYE_Name	benzyl-[(1-cyclopentyl-2,5-dimethyl-pyrrol-3-yl)methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)C3CCCC3)C
Canonical_SMILES	Cc1cc(c(n1C1CCCC1)C)C[NH2+]Cc1ccccc1
InChI	1/C19H26N2/c1-15-12-18(14-20-13-17-8-4-3-5-9-17)16(2)21(15)19-10-6-7-11-19/h3-5,8-9,12,19-20H,6-7,10-11,13-14H2,1-2H3/p+1/fC19H27N2/h20H/q+1
InChI_3D	1S/C19H26N2/c1-15-12-18(14-20-13-17-8-4-3-5-9-17)16(2)21(15)19-10-6-7-11-19/h3-5,8-9,12,19-20H,6-7,10-11,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,11,12,4,5,13,14,6,18,19,9,10,7,8,15,21,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s11;s11;s12;s13s14;s9;s10;s7;s8;s9s10s15;s18s19;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.898,4.1033,0;1.1537,4.7736,0;1.4926,3.1876,0;.2847,4.2698,0;.4981,3.2926,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.7619,-2.4292,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;2.1916,4.508,0;2.3313,3.8539,0;.8593,5.1778,0;1.5251,5.1083,0;1.9683,3.0337,0;1.3889,2.6985,0;-.1902,4.1133,0;.0799,4.726,0;.0011,3.2386,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL5185169_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p7.sdf