CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185169_p0 (2526929)

Formula C₁₉H₂₆N₂

MW 282.43

InChIKey LSFBGLYGXOONEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.9007

PSA 16.96

MR 89.8017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.78511

PM7_Total_Energy_ev -3056.95748

PM7_Electronic_Energy_ev -24095.51823

PM7_Dipole_Debye 2.74878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 338.52

PM7_COSMO_Volue_cubic_ang 385.62

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -3.8825

PM7_Electronigativity_ev 3.8825

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 1.7694337657001995

OPENEYE_Name ~{N}-[(1-cyclopentyl-2,5-dimethyl-pyrrol-3-yl)methyl]-1-phenyl-methanamine

SMILES c1ccc(cc1)CNCc2cc(n(c2C)C3CCCC3)C

Canonical_SMILES Cc1cc(c(n1C1CCCC1)C)CNCc1ccccc1

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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5395,-5.2812,0;-.0497,-4.4731,0;1.5345,-5.1807,0;.3603,-3.5553,0;1.9445,-4.2629,0;;1.3594,-3.4456,0;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;1.7673,-2.5325,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;.3356,-5.7377,0;-.5469,-4.5255,0;1.8273,-5.586,0;.0657,-3.1513,0;2.4419,-4.2127,0;-.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;1.3108,-2.3286,0;2.2238,-2.7364,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates CHEMBL5185169_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p0.sdf

Formula	C₁₉H₂₆N₂
MW	282.43
InChIKey	LSFBGLYGXOONEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.9007
PSA	16.96
MR	89.8017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.78511
PM7_Total_Energy_ev	-3056.95748
PM7_Electronic_Energy_ev	-24095.51823
PM7_Dipole_Debye	2.74878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	338.52
PM7_COSMO_Volue_cubic_ang	385.62
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-3.8825
PM7_Electronigativity_ev	3.8825
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	1.7694337657001995
OPENEYE_Name	~{N}-[(1-cyclopentyl-2,5-dimethyl-pyrrol-3-yl)methyl]-1-phenyl-methanamine
SMILES	c1ccc(cc1)CNCc2cc(n(c2C)C3CCCC3)C
Canonical_SMILES	Cc1cc(c(n1C1CCCC1)C)CNCc1ccccc1
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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5395,-5.2812,0;-.0497,-4.4731,0;1.5345,-5.1807,0;.3603,-3.5553,0;1.9445,-4.2629,0;;1.3594,-3.4456,0;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;1.7673,-2.5325,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;.3356,-5.7377,0;-.5469,-4.5255,0;1.8273,-5.586,0;.0657,-3.1513,0;2.4419,-4.2127,0;-.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;1.3108,-2.3286,0;2.2238,-2.7364,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	CHEMBL5185169_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185169_p0.sdf