CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186843_p7 (2528712)

Formula C₂₂H₂₅N₂O

MW 333.45

InChIKey YJHCPONPWOJWKR-PAAVAGQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 3.0655

PSA 33.54

MR 104.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.29704

PM7_Total_Energy_ev -3701.02464

PM7_Electronic_Energy_ev -32156.15892

PM7_Dipole_Debye 10.033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev -3.386

PM7_COSMO_Area_square_ang 346.13

PM7_COSMO_Volue_cubic_ang 436.69

PM7_Electron_Affinity_ev 3.386

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -7.289

PM7_Electronigativity_ev 7.289

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 6.806241480912119

OPENEYE_Name (~{R})-benzyl-methyl-[3-(naphthalene-2-carbonylamino)propyl]ammonium

SMILES c1ccc(cc1)C[NH+](C)CCCNC(=O)c2ccc3ccccc3c2

Canonical_SMILES C[N@@H+](Cc1ccccc1)CCCNC(=O)c1ccc2c(c1)cccc2

InChI 1/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)/p+1/fC22H25N2O/h23-24H/q+1

InChI_3D 1S/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)/p+1

AuxInfo 1/1/N:18,1,4,5,2,3,20,10,11,6,7,8,9,21,22,12,19,16,13,14,15,17,23,24,25/E:(3,4)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;s16;;s20;s20;s17s21;s18s19s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:11.2753,6.5152,0;;0,1.0057,0;11.2784,5.5152,0;10.4105,7.0175,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;10.408,5.0123,0;9.5401,6.5147,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;9.5345,5.5095,0;4.3394,1.5081,0;7.3025,5.375,0;8.6686,5.0093,0;6.0709,3.5086,0;5.205,3.0084,0;6.9368,4.0088,0;4.3391,2.5081,0;7.8027,4.5091,0;5.2056,1.0084,0;11.7082,6.7653,0;-.4327,-.2506,0;-.4337,1.2544,0;11.7119,5.2659,0;10.4111,7.5175,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;10.4096,4.5123,0;9.1078,6.7658,0;2.5999,2.0124,0;6.8695,5.1248,0;7.7354,5.6251,0;7.0523,5.8079,0;8.9187,4.5764,0;8.4185,5.4422,0;5.8208,3.9415,0;6.321,3.0757,0;5.4551,2.5754,0;4.9549,3.4413,0;7.1869,3.5759,0;6.6867,4.4418,0;3.906,2.758,0;8.0528,4.0761,0;

Duplicates CHEMBL5186843_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p7.sdf

Formula	C₂₂H₂₅N₂O
MW	333.45
InChIKey	YJHCPONPWOJWKR-PAAVAGQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	3.0655
PSA	33.54
MR	104.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.29704
PM7_Total_Energy_ev	-3701.02464
PM7_Electronic_Energy_ev	-32156.15892
PM7_Dipole_Debye	10.033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	-3.386
PM7_COSMO_Area_square_ang	346.13
PM7_COSMO_Volue_cubic_ang	436.69
PM7_Electron_Affinity_ev	3.386
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-7.289
PM7_Electronigativity_ev	7.289
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	6.806241480912119
OPENEYE_Name	(~{R})-benzyl-methyl-[3-(naphthalene-2-carbonylamino)propyl]ammonium
SMILES	c1ccc(cc1)C[NH+](C)CCCNC(=O)c2ccc3ccccc3c2
Canonical_SMILES	C[N@@H+](Cc1ccccc1)CCCNC(=O)c1ccc2c(c1)cccc2
InChI	1/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)/p+1/fC22H25N2O/h23-24H/q+1
InChI_3D	1S/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)/p+1
AuxInfo	1/1/N:18,1,4,5,2,3,20,10,11,6,7,8,9,21,22,12,19,16,13,14,15,17,23,24,25/E:(3,4)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;s16;;s20;s20;s17s21;s18s19s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:11.2753,6.5152,0;;0,1.0057,0;11.2784,5.5152,0;10.4105,7.0175,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;10.408,5.0123,0;9.5401,6.5147,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;9.5345,5.5095,0;4.3394,1.5081,0;7.3025,5.375,0;8.6686,5.0093,0;6.0709,3.5086,0;5.205,3.0084,0;6.9368,4.0088,0;4.3391,2.5081,0;7.8027,4.5091,0;5.2056,1.0084,0;11.7082,6.7653,0;-.4327,-.2506,0;-.4337,1.2544,0;11.7119,5.2659,0;10.4111,7.5175,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;10.4096,4.5123,0;9.1078,6.7658,0;2.5999,2.0124,0;6.8695,5.1248,0;7.7354,5.6251,0;7.0523,5.8079,0;8.9187,4.5764,0;8.4185,5.4422,0;5.8208,3.9415,0;6.321,3.0757,0;5.4551,2.5754,0;4.9549,3.4413,0;7.1869,3.5759,0;6.6867,4.4418,0;3.906,2.758,0;8.0528,4.0761,0;
Duplicates	CHEMBL5186843_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p7.sdf