CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199411_p7 (2542372)

Formula C₂₂H₂₄ClN₄OS

MW 427.97

InChIKey YMNUWCFQVRYQGA-AYBDNVJCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.2899

PSA 81.29

MR 130.37

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.31757

PM7_Total_Energy_ev -4502.90968

PM7_Electronic_Energy_ev -38569.17979

PM7_Dipole_Debye 14.60141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.414

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 421.03

PM7_COSMO_Volue_cubic_ang 491.01

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 10.414

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -7.018

PM7_Electronigativity_ev 7.018

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 7.251520023557126

OPENEYE_Name [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-1-ium-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

SMILES c1cc(cc(c1)Cl)C2CC([NH2+]C2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5

Canonical_SMILES Clc1cccc(c1)[C@H]1C[NH2+][C@H](C1)C(=O)N1CCN(CC1)c1nccc2c1scc2

InChI 1/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/p+1/fC22H24ClN4OS/h25H/q+1

InChI_3D 1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/p+1/t17-,19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,16,17,18,19,8,6,15,20,9,10,21,12,22,11,13,14,29,23,24,25,26,27,28/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+NNOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s4s5;s2d6;d9;d3s6;s11;;;;;s16;s17;;s10s15s20;s14s15;s7d13;s20s22;s13s16s17;s14s18s19;d14;s8s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:4.4976,10.6353,0;4.0878,9.723,0;3.9071,11.4487,0;.868,-.4978,0;2.6938,-.3125,0;2.503,10.4296,0;;3.2858,.5023,0;1.736,-.0012,0;3.0935,9.6161,0;1.736,1.0058,0;2.9068,11.35,0;.868,1.5138,0;.868,5.524,0;1.7942,7.2068,0;.0006,3.0114,0;1.7354,3.0114,0;.0006,4.0165,0;1.7354,4.0165,0;3.3364,7.7089,0;2.3833,8.0166,0;2.3835,6.399,0;0,1.0058,0;3.3362,6.7043,0;.868,2.5138,0;.868,4.524,0;.002,6.024,0;2.6938,1.3169,0;2.3194,12.1593,0;4.995,10.6866,0;4.3815,9.3184,0;4.112,11.9048,0;.8677,-.9978,0;2.8483,-.788,0;2.0059,10.376,0;-.4327,-.2506,0;3.7858,.5023,0;1.4225,7.5412,0;1.423,6.8718,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;3.8337,7.6568,0;3.4398,8.1981,0;1.9503,8.2666,0;2.586,5.9418,0;3.4388,6.2149,0;3.8336,6.7558,0;

Duplicates CHEMBL5199411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199411_p7.sdf

Formula	C₂₂H₂₄ClN₄OS
MW	427.97
InChIKey	YMNUWCFQVRYQGA-AYBDNVJCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.2899
PSA	81.29
MR	130.37
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.31757
PM7_Total_Energy_ev	-4502.90968
PM7_Electronic_Energy_ev	-38569.17979
PM7_Dipole_Debye	14.60141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.414
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	421.03
PM7_COSMO_Volue_cubic_ang	491.01
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	10.414
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-7.018
PM7_Electronigativity_ev	7.018
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	7.251520023557126
OPENEYE_Name	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-1-ium-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
SMILES	c1cc(cc(c1)Cl)C2CC([NH2+]C2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5
Canonical_SMILES	Clc1cccc(c1)[C@H]1C[NH2+][C@H](C1)C(=O)N1CCN(CC1)c1nccc2c1scc2
InChI	1/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/p+1/fC22H24ClN4OS/h25H/q+1
InChI_3D	1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/p+1/t17-,19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,16,17,18,19,8,6,15,20,9,10,21,12,22,11,13,14,29,23,24,25,26,27,28/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+NNOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s4s5;s2d6;d9;d3s6;s11;;;;;s16;s17;;s10s15s20;s14s15;s7d13;s20s22;s13s16s17;s14s18s19;d14;s8s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:4.4976,10.6353,0;4.0878,9.723,0;3.9071,11.4487,0;.868,-.4978,0;2.6938,-.3125,0;2.503,10.4296,0;;3.2858,.5023,0;1.736,-.0012,0;3.0935,9.6161,0;1.736,1.0058,0;2.9068,11.35,0;.868,1.5138,0;.868,5.524,0;1.7942,7.2068,0;.0006,3.0114,0;1.7354,3.0114,0;.0006,4.0165,0;1.7354,4.0165,0;3.3364,7.7089,0;2.3833,8.0166,0;2.3835,6.399,0;0,1.0058,0;3.3362,6.7043,0;.868,2.5138,0;.868,4.524,0;.002,6.024,0;2.6938,1.3169,0;2.3194,12.1593,0;4.995,10.6866,0;4.3815,9.3184,0;4.112,11.9048,0;.8677,-.9978,0;2.8483,-.788,0;2.0059,10.376,0;-.4327,-.2506,0;3.7858,.5023,0;1.4225,7.5412,0;1.423,6.8718,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;3.8337,7.6568,0;3.4398,8.1981,0;1.9503,8.2666,0;2.586,5.9418,0;3.4388,6.2149,0;3.8336,6.7558,0;
Duplicates	CHEMBL5199411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199411_p7.sdf