CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102359_p7 (2514)

Formula C₂₂H₂₄ClN₂O₂

MW 383.9

InChIKey PXJVUKBVDDBTMW-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 133.36053

PM7_Total_Energy_ev -4248.42243

PM7_Electronic_Energy_ev -35787.85863

PM7_Dipole_Debye 19.74432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.139

PM7_LUMO_Energy_ev -4.36

PM7_COSMO_Area_square_ang 383.61

PM7_COSMO_Volue_cubic_ang 463.38

PM7_Electron_Affinity_ev 4.36

PM7_Ionization_Energy_ev 11.139

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -7.7495

PM7_Electronigativity_ev 7.7495

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 8.858939408467325

OPENEYE_Name (2-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)c4ccccc4Cl

Canonical_SMILES Clc1ccccc1C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1

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

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

AuxInfo 1/1/N:20,2,1,4,3,6,5,8,7,22,21,16,17,18,19,14,10,9,13,12,11,15,27,24,23,25,26/E:(12,13)(14,15)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;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:;.9135,-3.2511,0;0,1.0058,0;1.2169,-4.204,0;.868,-.4978,0;1.5827,-2.508,0;.868,1.5138,0;2.1995,-4.416,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;2.8787,-3.675,0;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;3.8562,-3.8859,0;-.4327,-.2506,0;.4247,-3.1457,0;-.4337,1.2545,0;.8807,-4.5741,0;.8677,-.9978,0;1.429,-2.0323,0;.868,2.0138,0;2.3512,-4.8924,0;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 CHEMBL102359_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102359_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102359_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102359_p7.sdf

Formula	C₂₂H₂₄ClN₂O₂
MW	383.9
InChIKey	PXJVUKBVDDBTMW-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	133.36053
PM7_Total_Energy_ev	-4248.42243
PM7_Electronic_Energy_ev	-35787.85863
PM7_Dipole_Debye	19.74432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.139
PM7_LUMO_Energy_ev	-4.36
PM7_COSMO_Area_square_ang	383.61
PM7_COSMO_Volue_cubic_ang	463.38
PM7_Electron_Affinity_ev	4.36
PM7_Ionization_Energy_ev	11.139
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-7.7495
PM7_Electronigativity_ev	7.7495
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	8.858939408467325
OPENEYE_Name	(2-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)c4ccccc4Cl
Canonical_SMILES	Clc1ccccc1C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1
InChI	1/C22H23ClN2O2/c1-16-21(22(26)17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)25(16)11-10-24-12-14-27-15-13-24/h2-9H,10-15H2,1H3/p+1/fC22H24ClN2O2/h24H/q+1
InChI_3D	1S/C22H23ClN2O2/c1-16-21(22(26)17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)25(16)11-10-24-12-14-27-15-13-24/h2-9H,10-15H2,1H3/p+1
AuxInfo	1/1/N:20,2,1,4,3,6,5,8,7,22,21,16,17,18,19,14,10,9,13,12,11,15,27,24,23,25,26/E:(12,13)(14,15)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;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:;.9135,-3.2511,0;0,1.0058,0;1.2169,-4.204,0;.868,-.4978,0;1.5827,-2.508,0;.868,1.5138,0;2.1995,-4.416,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;2.8787,-3.675,0;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;3.8562,-3.8859,0;-.4327,-.2506,0;.4247,-3.1457,0;-.4337,1.2545,0;.8807,-4.5741,0;.8677,-.9978,0;1.429,-2.0323,0;.868,2.0138,0;2.3512,-4.8924,0;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	CHEMBL102359_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102359_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102359_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102359_p7.sdf