CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103595_p0 (3702)

Formula C₂₃H₂₃N₃OS

MW 389.51

InChIKey JIMGURDGSPNGPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.7019

PSA 58.53

MR 119.561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.96556

PM7_Total_Energy_ev -4164.29889

PM7_Electronic_Energy_ev -34308.45298

PM7_Dipole_Debye 3.13326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 413.53

PM7_COSMO_Volue_cubic_ang 470.15

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.596856439150032

OPENEYE_Name 4-[2-[3-[5-(3-thienyl)-3-pyridyl]indol-1-yl]ethyl]morpholine

SMILES c1ccc2c(c1)c(cn2CCN3CCOCC3)c4cc(cnc4)c5ccsc5

Canonical_SMILES O1CCN(CC1)CCn1cc(c2c1cccc2)c1cncc(c1)c1cscc1

InChI 1/C23H23N3OS/c1-2-4-23-21(3-1)22(16-26(23)7-6-25-8-10-27-11-9-25)20-13-19(14-24-15-20)18-5-12-28-17-18/h1-5,12-17H,6-11H2

InChI_3D 1S/C23H23N3OS/c1-2-4-23-21(3-1)22(16-26(23)7-6-25-8-10-27-11-9-25)20-13-19(14-24-15-20)18-5-12-28-17-18/h1-5,12-17H,6-11H2

AuxInfo 1/0/N:1,2,3,4,5,23,22,18,19,20,21,10,6,7,8,9,11,13,14,15,12,16,17,24,26,25,27,28/E:(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;;d3;s5d11;d6s7s13;s6d8;d9s12s15;d4s12;;;s18;s19;;s22;d7s8;s9s17s22;s18s19s23;s20s21;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.014,-1.9547,0;3.9806,-1.473,0;3.6222,-3.1707,0;2.3312,-2.0115,0;3.2858,.5023,0;6.8807,-2.4534,0;5.6814,-3.5421,0;1.736,-.0012,0;5.2725,-2.6278,0;4.2938,-2.4227,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;3.0028,2.268,0;3.3118,3.219,0;2.6375,-2.9689,0;2.6938,1.3169,0;3.6208,4.1701,0;4.242,6.0821,0;6.6801,-3.4335,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.9604,-1.4576,0;4.3147,-1.1009,0;3.7788,-3.6455,0;1.8423,-1.9068,0;3.7858,.5023,0;7.3366,-2.248,0;5.4325,-3.9758,0;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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL103595_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p0.sdf

Formula	C₂₃H₂₃N₃OS
MW	389.51
InChIKey	JIMGURDGSPNGPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.7019
PSA	58.53
MR	119.561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.96556
PM7_Total_Energy_ev	-4164.29889
PM7_Electronic_Energy_ev	-34308.45298
PM7_Dipole_Debye	3.13326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	413.53
PM7_COSMO_Volue_cubic_ang	470.15
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.596856439150032
OPENEYE_Name	4-[2-[3-[5-(3-thienyl)-3-pyridyl]indol-1-yl]ethyl]morpholine
SMILES	c1ccc2c(c1)c(cn2CCN3CCOCC3)c4cc(cnc4)c5ccsc5
Canonical_SMILES	O1CCN(CC1)CCn1cc(c2c1cccc2)c1cncc(c1)c1cscc1
InChI	1/C23H23N3OS/c1-2-4-23-21(3-1)22(16-26(23)7-6-25-8-10-27-11-9-25)20-13-19(14-24-15-20)18-5-12-28-17-18/h1-5,12-17H,6-11H2
InChI_3D	1S/C23H23N3OS/c1-2-4-23-21(3-1)22(16-26(23)7-6-25-8-10-27-11-9-25)20-13-19(14-24-15-20)18-5-12-28-17-18/h1-5,12-17H,6-11H2
AuxInfo	1/0/N:1,2,3,4,5,23,22,18,19,20,21,10,6,7,8,9,11,13,14,15,12,16,17,24,26,25,27,28/E:(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;;d3;s5d11;d6s7s13;s6d8;d9s12s15;d4s12;;;s18;s19;;s22;d7s8;s9s17s22;s18s19s23;s20s21;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.014,-1.9547,0;3.9806,-1.473,0;3.6222,-3.1707,0;2.3312,-2.0115,0;3.2858,.5023,0;6.8807,-2.4534,0;5.6814,-3.5421,0;1.736,-.0012,0;5.2725,-2.6278,0;4.2938,-2.4227,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;3.0028,2.268,0;3.3118,3.219,0;2.6375,-2.9689,0;2.6938,1.3169,0;3.6208,4.1701,0;4.242,6.0821,0;6.6801,-3.4335,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.9604,-1.4576,0;4.3147,-1.1009,0;3.7788,-3.6455,0;1.8423,-1.9068,0;3.7858,.5023,0;7.3366,-2.248,0;5.4325,-3.9758,0;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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL103595_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p0.sdf