CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187704_p7 (2529634)

Formula C₂₁H₂₄ClN₂

MW 339.89

InChIKey SAXPUNMMEINSKJ-UCBFAANMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.0702

PSA 21.54

MR 103.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.22298

PM7_Total_Energy_ev -3536.25245

PM7_Electronic_Energy_ev -28582.98083

PM7_Dipole_Debye 9.36472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 377.64

PM7_COSMO_Volue_cubic_ang 435.81

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 7.366804551045511

OPENEYE_Name benzyl-[[1-[(4-chlorophenyl)methyl]-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)Cc3ccc(cc3)Cl)C

Canonical_SMILES Clc1ccc(cc1)Cn1c(C)cc(c1C)C[NH2+]Cc1ccccc1

InChI 1/C21H23ClN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h3-12,23H,13-15H2,1-2H3/p+1/fC21H24ClN2/h23H/q+1

InChI_3D 1S/C21H23ClN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h3-12,23H,13-15H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,20,21,19,15,16,12,11,13,14,24,23,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s10;s8d9;d10;d13;s15;s16;s11;s12;s13;s15s16s19;s20s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;;.4977,3.5426,0;3.3487,-3.2389,0;1.0015,0,0;.4947,5.553,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;2.7619,-2.4292,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;.4931,6.553,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;-.2944,-.4041,0;-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;.9993,2.5434,0;-.0007,2.5418,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL5187704_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p7.sdf

Formula	C₂₁H₂₄ClN₂
MW	339.89
InChIKey	SAXPUNMMEINSKJ-UCBFAANMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.0702
PSA	21.54
MR	103.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.22298
PM7_Total_Energy_ev	-3536.25245
PM7_Electronic_Energy_ev	-28582.98083
PM7_Dipole_Debye	9.36472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	377.64
PM7_COSMO_Volue_cubic_ang	435.81
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	7.366804551045511
OPENEYE_Name	benzyl-[[1-[(4-chlorophenyl)methyl]-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)Cc3ccc(cc3)Cl)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c(C)cc(c1C)C[NH2+]Cc1ccccc1
InChI	1/C21H23ClN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h3-12,23H,13-15H2,1-2H3/p+1/fC21H24ClN2/h23H/q+1
InChI_3D	1S/C21H23ClN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h3-12,23H,13-15H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,20,21,19,15,16,12,11,13,14,24,23,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s10;s8d9;d10;d13;s15;s16;s11;s12;s13;s15s16s19;s20s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;;.4977,3.5426,0;3.3487,-3.2389,0;1.0015,0,0;.4947,5.553,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;2.7619,-2.4292,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;.4931,6.553,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;-.2944,-.4041,0;-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;.9993,2.5434,0;-.0007,2.5418,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL5187704_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p7.sdf