CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192061_p0 (2534423)

Formula C₂₁H₃₀N₂O

MW 326.48

InChIKey NARSPBJMEWPBOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.306

PSA 26.19

MR 101.496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.16508

PM7_Total_Energy_ev -3652.04076

PM7_Electronic_Energy_ev -29807.12707

PM7_Dipole_Debye 4.36398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 430.83

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.1834636115250867

OPENEYE_Name ~{N}-[[1-(4-ethoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]cyclohexanamine

SMILES c1cc(ccc1n2c(cc(c2C)CNC3CCCCC3)C)OCC

Canonical_SMILES CCOc1ccc(cc1)n1c(C)cc(c1C)CNC1CCCCC1

InChI 1/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3

InChI_3D 1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3

AuxInfo 1/0/N:19,17,18,21,11,12,13,14,15,1,2,3,4,5,20,9,10,6,16,7,8,23,22,24/E:(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;s11;s12;s13;s14s15;s9;s10;;s6;s19;s7s9s10;s16s20;s8s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;2.017,-5.1494,0;2.7132,-4.4315,0;1.0458,-4.911,0;2.4354,-3.4655,0;.768,-3.945,0;1.4614,-3.2173,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2389,6.5503,0;1.5883,-.8097,0;-.3721,6.0517,0;.5008,1.5426,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.8144,-5.6065,0;2.4315,-5.4291,0;3.0066,-4.8364,0;3.1627,-4.2124,0;.5486,-4.9641,0;1.0123,-5.4099,0;2.9327,-3.4138,0;2.4719,-2.9668,0;.4722,-3.5418,0;.3192,-4.1654,0;1.0461,-2.9388,0;-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;-1.4882,6.117,0;-.9896,6.9837,0;-1.6723,6.7997,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.6215,5.6183,0;-.1228,6.4851,0;2.6724,-1.5678,0;

Duplicates CHEMBL5192061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p0.sdf

Formula	C₂₁H₃₀N₂O
MW	326.48
InChIKey	NARSPBJMEWPBOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.306
PSA	26.19
MR	101.496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.16508
PM7_Total_Energy_ev	-3652.04076
PM7_Electronic_Energy_ev	-29807.12707
PM7_Dipole_Debye	4.36398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	430.83
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.1834636115250867
OPENEYE_Name	~{N}-[[1-(4-ethoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]cyclohexanamine
SMILES	c1cc(ccc1n2c(cc(c2C)CNC3CCCCC3)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)n1c(C)cc(c1C)CNC1CCCCC1
InChI	1/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3
InChI_3D	1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3
AuxInfo	1/0/N:19,17,18,21,11,12,13,14,15,1,2,3,4,5,20,9,10,6,16,7,8,23,22,24/E:(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;s11;s12;s13;s14s15;s9;s10;;s6;s19;s7s9s10;s16s20;s8s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;2.017,-5.1494,0;2.7132,-4.4315,0;1.0458,-4.911,0;2.4354,-3.4655,0;.768,-3.945,0;1.4614,-3.2173,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2389,6.5503,0;1.5883,-.8097,0;-.3721,6.0517,0;.5008,1.5426,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.8144,-5.6065,0;2.4315,-5.4291,0;3.0066,-4.8364,0;3.1627,-4.2124,0;.5486,-4.9641,0;1.0123,-5.4099,0;2.9327,-3.4138,0;2.4719,-2.9668,0;.4722,-3.5418,0;.3192,-4.1654,0;1.0461,-2.9388,0;-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;-1.4882,6.117,0;-.9896,6.9837,0;-1.6723,6.7997,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.6215,5.6183,0;-.1228,6.4851,0;2.6724,-1.5678,0;
Duplicates	CHEMBL5192061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p0.sdf