CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187704_p0 (2529633)

Formula C₂₁H₂₃ClN₂

MW 338.88

InChIKey SAXPUNMMEINSKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.4873

PSA 16.96

MR 102.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.93637

PM7_Total_Energy_ev -3528.50214

PM7_Electronic_Energy_ev -28046.53225

PM7_Dipole_Debye 3.05313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 376.01

PM7_COSMO_Volue_cubic_ang 434.37

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.416730659840728

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

SMILES c1ccc(cc1)CNCc2cc(n(c2C)Cc3ccc(cc3)Cl)C

Canonical_SMILES Clc1ccc(cc1)Cn1c(C)cc(c1C)CNCc1ccccc1

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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5395,-5.2812,0;-.0497,-4.4731,0;1.5345,-5.1807,0;.3603,-3.5553,0;1.9445,-4.2629,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;;.4977,3.5426,0;1.3594,-3.4456,0;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;1.7673,-2.5325,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;.4931,6.553,0;.3356,-5.7377,0;-.5469,-4.5255,0;1.8273,-5.586,0;.0657,-3.1513,0;2.4419,-4.2127,0;-.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;1.3108,-2.3286,0;2.2238,-2.7364,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates CHEMBL5187704_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p0.sdf

Formula	C₂₁H₂₃ClN₂
MW	338.88
InChIKey	SAXPUNMMEINSKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.4873
PSA	16.96
MR	102.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.93637
PM7_Total_Energy_ev	-3528.50214
PM7_Electronic_Energy_ev	-28046.53225
PM7_Dipole_Debye	3.05313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	376.01
PM7_COSMO_Volue_cubic_ang	434.37
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.416730659840728
OPENEYE_Name	~{N}-[[1-[(4-chlorophenyl)methyl]-2,5-dimethyl-pyrrol-3-yl]methyl]-1-phenyl-methanamine
SMILES	c1ccc(cc1)CNCc2cc(n(c2C)Cc3ccc(cc3)Cl)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c(C)cc(c1C)CNCc1ccccc1
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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5395,-5.2812,0;-.0497,-4.4731,0;1.5345,-5.1807,0;.3603,-3.5553,0;1.9445,-4.2629,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;;.4977,3.5426,0;1.3594,-3.4456,0;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;1.7673,-2.5325,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;.4931,6.553,0;.3356,-5.7377,0;-.5469,-4.5255,0;1.8273,-5.586,0;.0657,-3.1513,0;2.4419,-4.2127,0;-.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;1.3108,-2.3286,0;2.2238,-2.7364,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	CHEMBL5187704_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187704_p0.sdf