CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107736_p0 (8276)

Formula C₂₂H₂₃ClN₂O₃

MW 398.89

InChIKey UBIRDMBMHCMKGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.8044

PSA 43.7

MR 114.394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.19473

PM7_Total_Energy_ev -4536.22411

PM7_Electronic_Energy_ev -36969.5502

PM7_Dipole_Debye 5.52601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 402.85

PM7_COSMO_Volue_cubic_ang 466.56

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.7080068041611227

OPENEYE_Name [2-chloro-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1ccc2c(c1)c(c(n2CCN3CCOCC3)Cl)C(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1c(Cl)n(c2c1cccc2)CCN1CCOCC1

InChI 1/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3

InChI_3D 1S/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3

AuxInfo 1/0/N:20,1,2,3,6,4,5,7,8,22,21,16,17,18,19,10,13,9,12,11,15,14,28,24,23,25,27,26/E:(6,7)(8,9)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;;s16;s17;;;s21;s12s14s21;s16s17s22;d15;s18s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;8.3283,-1.5104,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;7.6591,-2.2535,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL107736_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p0.sdf

Formula	C₂₂H₂₃ClN₂O₃
MW	398.89
InChIKey	UBIRDMBMHCMKGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.8044
PSA	43.7
MR	114.394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.19473
PM7_Total_Energy_ev	-4536.22411
PM7_Electronic_Energy_ev	-36969.5502
PM7_Dipole_Debye	5.52601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	402.85
PM7_COSMO_Volue_cubic_ang	466.56
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.7080068041611227
OPENEYE_Name	[2-chloro-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1ccc2c(c1)c(c(n2CCN3CCOCC3)Cl)C(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1c(Cl)n(c2c1cccc2)CCN1CCOCC1
InChI	1/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3
InChI_3D	1S/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3
AuxInfo	1/0/N:20,1,2,3,6,4,5,7,8,22,21,16,17,18,19,10,13,9,12,11,15,14,28,24,23,25,27,26/E:(6,7)(8,9)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;;s16;s17;;;s21;s12s14s21;s16s17s22;d15;s18s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;8.3283,-1.5104,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;7.6591,-2.2535,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL107736_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p0.sdf