CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190532_p7 (2532773)

Formula C₂₀H₃₀N₃

MW 312.48

InChIKey SYAZCNTZNGCZHM-MYZDKVNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.1919

PSA 34.43

MR 98.4684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.16785

PM7_Total_Energy_ev -3414.59311

PM7_Electronic_Energy_ev -28866.45595

PM7_Dipole_Debye 3.59423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.616

PM7_LUMO_Energy_ev -3.045

PM7_COSMO_Area_square_ang 368.41

PM7_COSMO_Volue_cubic_ang 421.43

PM7_Electron_Affinity_ev 3.045

PM7_Ionization_Energy_ev 11.616

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -7.3305

PM7_Electronigativity_ev 7.3305

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 6.2695403395169755

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

SMILES c1ccnc(c1)Cn2c(cc(c2C)C[NH2+]CC3CCCCC3)C

Canonical_SMILES Cc1cc(c(n1Cc1ccccn1)C)C[NH2+]CC1CCCCC1

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/p+1/fC20H30N3/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;10.5778,3.4626,0;9.6795,3.902,0;10.6523,2.4653,0;8.8472,3.3385,0;9.8199,1.9018,0;8.9131,2.3355,0;1.97,4.1625,0;3.7277,1.1099,0;5.1838,2.7283,0;1.735,2.0001,0;7.1727,2.5188,0;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;11.0753,3.4117,0;10.7153,3.9433,0;9.9735,4.3065,0;9.3319,4.2614,0;10.8569,2.0091,0;11.1369,2.5881,0;8.6439,3.7953,0;8.3618,3.2186,0;9.5283,1.4956,0;10.1686,1.5434,0;8.7771,1.8543,0;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;7.2251,3.016,0;7.1204,2.0215,0;6.1259,2.1263,0;6.2306,3.1208,0;

Duplicates CHEMBL5190532_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p7.sdf

Formula	C₂₀H₃₀N₃
MW	312.48
InChIKey	SYAZCNTZNGCZHM-MYZDKVNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.1919
PSA	34.43
MR	98.4684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.16785
PM7_Total_Energy_ev	-3414.59311
PM7_Electronic_Energy_ev	-28866.45595
PM7_Dipole_Debye	3.59423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.616
PM7_LUMO_Energy_ev	-3.045
PM7_COSMO_Area_square_ang	368.41
PM7_COSMO_Volue_cubic_ang	421.43
PM7_Electron_Affinity_ev	3.045
PM7_Ionization_Energy_ev	11.616
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-7.3305
PM7_Electronigativity_ev	7.3305
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	6.2695403395169755
OPENEYE_Name	cyclohexylmethyl-[[2,5-dimethyl-1-(2-pyridylmethyl)pyrrol-3-yl]methyl]ammonium
SMILES	c1ccnc(c1)Cn2c(cc(c2C)C[NH2+]CC3CCCCC3)C
Canonical_SMILES	Cc1cc(c(n1Cc1ccccn1)C)C[NH2+]CC1CCCCC1
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/p+1/fC20H30N3/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;10.5778,3.4626,0;9.6795,3.902,0;10.6523,2.4653,0;8.8472,3.3385,0;9.8199,1.9018,0;8.9131,2.3355,0;1.97,4.1625,0;3.7277,1.1099,0;5.1838,2.7283,0;1.735,2.0001,0;7.1727,2.5188,0;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;11.0753,3.4117,0;10.7153,3.9433,0;9.9735,4.3065,0;9.3319,4.2614,0;10.8569,2.0091,0;11.1369,2.5881,0;8.6439,3.7953,0;8.3618,3.2186,0;9.5283,1.4956,0;10.1686,1.5434,0;8.7771,1.8543,0;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;7.2251,3.016,0;7.1204,2.0215,0;6.1259,2.1263,0;6.2306,3.1208,0;
Duplicates	CHEMBL5190532_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190532_p7.sdf