CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190532_p0 (2532772)

Formula C₂₀H₂₉N₃

MW 311.47

InChIKey SYAZCNTZNGCZHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.609

PSA 29.85

MR 97.2107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.52902

PM7_Total_Energy_ev -3406.74749

PM7_Electronic_Energy_ev -28204.68974

PM7_Dipole_Debye 1.86331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 363.34

PM7_COSMO_Volue_cubic_ang 420.98

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 2.3523762896446314

OPENEYE_Name ~{N}-(cyclohexylmethyl)-1-[2,5-dimethyl-1-(2-pyridylmethyl)pyrrol-3-yl]methanamine

SMILES c1ccnc(c1)Cn2c(cc(c2C)CNCC3CCCCC3)C

Canonical_SMILES Cc1cc(c(n1Cc1ccccn1)C)CNCC1CCCCC1

InChI 1/C20H29N3/c1-16-12-19(14-21-13-18-8-4-3-5-9-18)17(2)23(16)15-20-10-6-7-11-22-20/h6-7,10-12,18,21H,3-5,8-9,13-15H2,1-2H3

InChI_3D 1S/C20H29N3/c1-16-12-19(14-21-13-18-8-4-3-5-9-18)17(2)23(16)15-20-10-6-7-11-22-20/h6-7,10-12,18,21H,3-5,8-9,13-15H2,1-2H3

AuxInfo 1/0/N:16,17,10,11,12,1,2,13,14,3,5,4,20,18,19,8,9,15,6,7,23,21,22/E:(4,5)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;d4;d6;;s10;s10;s11;s12;s13s14;s8;s9;s6;s7;s15;d5s7;s8s9s19;s18s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;3.6897,3.701,0;-.8675,1.5027,0;4.1893,2.833,0;.8675,1.5027,0;2.7119,3.492,0;3.5198,2.088,0;9.1047,-.7671,0;9.0361,.2306,0;8.2783,-1.3302,0;8.1319,.6696,0;7.374,-.8911,0;7.2962,.111,0;1.97,4.1625,0;3.7277,1.1099,0;5.1838,2.7283,0;1.735,2.0001,0;6.5848,1.7099,0;0,2.0104,0;2.6025,2.4976,0;6.1783,2.6235,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.8932,4.1578,0;-1.3012,1.7514,0;9.3093,-1.2233,0;9.5898,-.6458,0;9.5334,.1782,0;9.1735,.7113,0;7.9855,-1.7355,0;8.6269,-1.6885,0;8.4258,1.0741,0;7.7853,1.0301,0;6.8765,-.8417,0;7.238,-1.3722,0;6.8115,-.0117,0;2.3052,4.5334,0;1.6347,3.7915,0;1.599,4.4977,0;3.2386,1.0059,0;3.8316,.6208,0;4.2168,1.2138,0;5.1314,2.231,0;5.2361,3.2255,0;1.9837,1.5664,0;1.4863,2.4339,0;7.0416,1.9132,0;6.128,1.5066,0;6.4722,3.028,0;

Duplicates CHEMBL5190532_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p0.sdf

Formula	C₂₀H₂₉N₃
MW	311.47
InChIKey	SYAZCNTZNGCZHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.609
PSA	29.85
MR	97.2107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.52902
PM7_Total_Energy_ev	-3406.74749
PM7_Electronic_Energy_ev	-28204.68974
PM7_Dipole_Debye	1.86331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	363.34
PM7_COSMO_Volue_cubic_ang	420.98
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	2.3523762896446314
OPENEYE_Name	~{N}-(cyclohexylmethyl)-1-[2,5-dimethyl-1-(2-pyridylmethyl)pyrrol-3-yl]methanamine
SMILES	c1ccnc(c1)Cn2c(cc(c2C)CNCC3CCCCC3)C
Canonical_SMILES	Cc1cc(c(n1Cc1ccccn1)C)CNCC1CCCCC1
InChI	1/C20H29N3/c1-16-12-19(14-21-13-18-8-4-3-5-9-18)17(2)23(16)15-20-10-6-7-11-22-20/h6-7,10-12,18,21H,3-5,8-9,13-15H2,1-2H3
InChI_3D	1S/C20H29N3/c1-16-12-19(14-21-13-18-8-4-3-5-9-18)17(2)23(16)15-20-10-6-7-11-22-20/h6-7,10-12,18,21H,3-5,8-9,13-15H2,1-2H3
AuxInfo	1/0/N:16,17,10,11,12,1,2,13,14,3,5,4,20,18,19,8,9,15,6,7,23,21,22/E:(4,5)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;d4;d6;;s10;s10;s11;s12;s13s14;s8;s9;s6;s7;s15;d5s7;s8s9s19;s18s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;3.6897,3.701,0;-.8675,1.5027,0;4.1893,2.833,0;.8675,1.5027,0;2.7119,3.492,0;3.5198,2.088,0;9.1047,-.7671,0;9.0361,.2306,0;8.2783,-1.3302,0;8.1319,.6696,0;7.374,-.8911,0;7.2962,.111,0;1.97,4.1625,0;3.7277,1.1099,0;5.1838,2.7283,0;1.735,2.0001,0;6.5848,1.7099,0;0,2.0104,0;2.6025,2.4976,0;6.1783,2.6235,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.8932,4.1578,0;-1.3012,1.7514,0;9.3093,-1.2233,0;9.5898,-.6458,0;9.5334,.1782,0;9.1735,.7113,0;7.9855,-1.7355,0;8.6269,-1.6885,0;8.4258,1.0741,0;7.7853,1.0301,0;6.8765,-.8417,0;7.238,-1.3722,0;6.8115,-.0117,0;2.3052,4.5334,0;1.6347,3.7915,0;1.599,4.4977,0;3.2386,1.0059,0;3.8316,.6208,0;4.2168,1.2138,0;5.1314,2.231,0;5.2361,3.2255,0;1.9837,1.5664,0;1.4863,2.4339,0;7.0416,1.9132,0;6.128,1.5066,0;6.4722,3.028,0;
Duplicates	CHEMBL5190532_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p0.sdf