CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104412_p7 (4584)

Formula C₂₂H₂₄ClN₂O₂

MW 383.9

InChIKey QCDOXSWVWTZJJI-JQTHRZGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.3184

PSA 35.67

MR 113.83

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.60837

PM7_Total_Energy_ev -4248.31907

PM7_Electronic_Energy_ev -35303.81764

PM7_Dipole_Debye 21.85046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.211

PM7_LUMO_Energy_ev -4.427

PM7_COSMO_Area_square_ang 393.34

PM7_COSMO_Volue_cubic_ang 462.55

PM7_Electron_Affinity_ev 4.427

PM7_Ionization_Energy_ev 11.211

PM7_Energy_Gap_ev 6.784

PM7_Global_Hardness_ev 3.392

PM7_Global_Softness_ev 0.294811320754717

PM7_Chemical_Potential_ev -7.819

PM7_Electronigativity_ev 7.819

PM7_Back_Donation_Energy_ev -0.848

PM7_Electrophilicity_ev 9.011904628537735

OPENEYE_Name (3-chlorophenyl)-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1

InChI 1/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3/p+1/fC22H24ClN2O2/h24H/q+1

InChI_3D 1S/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,5,7,4,6,22,21,16,17,18,19,8,14,10,13,9,12,11,15,27,24,23,25,26/E:(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;s10s11;;;s16;s17;s14;;s21;s12s14s21;s16s17s22;d15;s18s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;2.207,-4.4176,0;.868,-.4978,0;2.8729,-3.6715,0;.868,1.5138,0;1.2235,-4.21,0;1.5818,-2.5124,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;.9059,-3.2563,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.0726,-3.0498,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3628,-4.8927,0;.8677,-.9978,0;3.3621,-3.7748,0;.868,2.0138,0;.8905,-4.583,0;1.428,-2.0366,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;

Duplicates CHEMBL104412_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p7.sdf

Formula	C₂₂H₂₄ClN₂O₂
MW	383.9
InChIKey	QCDOXSWVWTZJJI-JQTHRZGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.3184
PSA	35.67
MR	113.83
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.60837
PM7_Total_Energy_ev	-4248.31907
PM7_Electronic_Energy_ev	-35303.81764
PM7_Dipole_Debye	21.85046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.211
PM7_LUMO_Energy_ev	-4.427
PM7_COSMO_Area_square_ang	393.34
PM7_COSMO_Volue_cubic_ang	462.55
PM7_Electron_Affinity_ev	4.427
PM7_Ionization_Energy_ev	11.211
PM7_Energy_Gap_ev	6.784
PM7_Global_Hardness_ev	3.392
PM7_Global_Softness_ev	0.294811320754717
PM7_Chemical_Potential_ev	-7.819
PM7_Electronigativity_ev	7.819
PM7_Back_Donation_Energy_ev	-0.848
PM7_Electrophilicity_ev	9.011904628537735
OPENEYE_Name	(3-chlorophenyl)-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1
InChI	1/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3/p+1/fC22H24ClN2O2/h24H/q+1
InChI_3D	1S/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,5,7,4,6,22,21,16,17,18,19,8,14,10,13,9,12,11,15,27,24,23,25,26/E:(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;s10s11;;;s16;s17;s14;;s21;s12s14s21;s16s17s22;d15;s18s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;2.207,-4.4176,0;.868,-.4978,0;2.8729,-3.6715,0;.868,1.5138,0;1.2235,-4.21,0;1.5818,-2.5124,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;.9059,-3.2563,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.0726,-3.0498,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3628,-4.8927,0;.8677,-.9978,0;3.3621,-3.7748,0;.868,2.0138,0;.8905,-4.583,0;1.428,-2.0366,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;
Duplicates	CHEMBL104412_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p7.sdf