CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103595_p7 (3703)

Formula C₂₃H₂₄N₃OS

MW 390.52

InChIKey JIMGURDGSPNGPQ-VIXLWNITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

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 3.59

logP 4.9161

PSA 59.73

MR 120.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.26675

PM7_Total_Energy_ev -4171.14363

PM7_Electronic_Energy_ev -34744.57597

PM7_Dipole_Debye 24.34464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev -4.333

PM7_COSMO_Area_square_ang 416.54

PM7_COSMO_Volue_cubic_ang 475.44

PM7_Electron_Affinity_ev 4.333

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 6.048

PM7_Global_Hardness_ev 3.024

PM7_Global_Softness_ev 0.3306878306878307

PM7_Chemical_Potential_ev -7.357

PM7_Electronigativity_ev 7.357

PM7_Back_Donation_Energy_ev -0.756

PM7_Electrophilicity_ev 8.949313657407407

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

SMILES c1ccc2c(c1)c(cn2CC[NH+]3CCOCC3)c4cc(cnc4)c5ccsc5

Canonical_SMILES O1CC[NH+](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/p+1/fC23H24N3OS/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;3.0028,2.268,0;3.3118,3.219,0;2.6375,-2.9689,0;2.6938,1.3169,0;3.8526,4.8834,0;5.5564,5.9504,0;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;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;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 CHEMBL103595_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p7.sdf

Formula	C₂₃H₂₄N₃OS
MW	390.52
InChIKey	JIMGURDGSPNGPQ-VIXLWNITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
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	3.59
logP	4.9161
PSA	59.73
MR	120.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.26675
PM7_Total_Energy_ev	-4171.14363
PM7_Electronic_Energy_ev	-34744.57597
PM7_Dipole_Debye	24.34464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	-4.333
PM7_COSMO_Area_square_ang	416.54
PM7_COSMO_Volue_cubic_ang	475.44
PM7_Electron_Affinity_ev	4.333
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	6.048
PM7_Global_Hardness_ev	3.024
PM7_Global_Softness_ev	0.3306878306878307
PM7_Chemical_Potential_ev	-7.357
PM7_Electronigativity_ev	7.357
PM7_Back_Donation_Energy_ev	-0.756
PM7_Electrophilicity_ev	8.949313657407407
OPENEYE_Name	4-[2-[3-[5-(3-thienyl)-3-pyridyl]indol-1-yl]ethyl]morpholin-4-ium
SMILES	c1ccc2c(c1)c(cn2CC[NH+]3CCOCC3)c4cc(cnc4)c5ccsc5
Canonical_SMILES	O1CC[NH+](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/p+1/fC23H24N3OS/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;3.0028,2.268,0;3.3118,3.219,0;2.6375,-2.9689,0;2.6938,1.3169,0;3.8526,4.8834,0;5.5564,5.9504,0;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;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;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	CHEMBL103595_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103595_p7.sdf