CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186350_m1_s0_p0 (2528202)

Formula C₂₁H₂₄Cl₂N₂OS

MW 423.4

InChIKey NWNPRIWLGLBNIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.9526

PSA 60.58

MR 117.606

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.21727

PM7_Total_Energy_ev -4281.93403

PM7_Electronic_Energy_ev -36011.79049

PM7_Dipole_Debye 6.35781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 405.39

PM7_COSMO_Volue_cubic_ang 483.54

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.5577560772163968

OPENEYE_Name 2-[[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-1-(1-piperidyl)ethanone

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NCC(=O)N4CCCCC4)Cl)Cl

Canonical_SMILES O=C(N1CCCCC1)CN[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl

InChI 1/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2

InChI_3D 1S/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2/t15-,19+/m1/s1

AuxInfo 1/0/N:12,13,14,1,15,2,16,3,17,18,5,4,21,6,19,7,8,9,20,11,10,26,27,23,22,24,25/E:(2,3)(9,10)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;;s12;s12;;s15;s13;s14;s6s10s15;s7s16;s11;s11s17s18;s20s21;d11;s5s10;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s23;/rC:2.149,9.5516,0;2.1411,10.5516,0;3.2515,4.7313,0;3.8841,9.5605,0;4.2283,4.9765,0;3.0162,9.0535,0;2.7165,5.5845,0;3.009,11.0586,0;3.885,10.5657,0;3.3625,6.357,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;2.0308,7.4707,0;1.3855,6.6991,0;-.8675,1.5027,0;.8675,1.5027,0;3.0225,7.3035,0;1.732,5.7604,0;.866,3.5104,0;0,2.0104,0;1.7321,4.0104,0;-.866,3.5104,0;4.2968,5.9812,0;3.001,12.0586,0;4.7484,11.0701,0;1.7173,9.2994,0;1.7064,10.7988,0;3.065,4.2674,0;4.3177,9.3114,0;4.6119,4.6558,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.5969,7.7191,0;2.1992,7.9415,0;.9534,6.4476,0;1.0632,7.0813,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.515,7.3902,0;1.2398,5.6725,0;1.116,3.0774,0;.616,3.9434,0;2.1651,3.7604,0;

Duplicates CHEMBL5186350_m1_s0_p0;CHEMBL5222040_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p0.sdf

Formula	C₂₁H₂₄Cl₂N₂OS
MW	423.4
InChIKey	NWNPRIWLGLBNIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.9526
PSA	60.58
MR	117.606
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.21727
PM7_Total_Energy_ev	-4281.93403
PM7_Electronic_Energy_ev	-36011.79049
PM7_Dipole_Debye	6.35781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	405.39
PM7_COSMO_Volue_cubic_ang	483.54
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.5577560772163968
OPENEYE_Name	2-[[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-1-(1-piperidyl)ethanone
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NCC(=O)N4CCCCC4)Cl)Cl
Canonical_SMILES	O=C(N1CCCCC1)CN[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl
InChI	1/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2
InChI_3D	1S/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2/t15-,19+/m1/s1
AuxInfo	1/0/N:12,13,14,1,15,2,16,3,17,18,5,4,21,6,19,7,8,9,20,11,10,26,27,23,22,24,25/E:(2,3)(9,10)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;;s12;s12;;s15;s13;s14;s6s10s15;s7s16;s11;s11s17s18;s20s21;d11;s5s10;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s23;/rC:2.149,9.5516,0;2.1411,10.5516,0;3.2515,4.7313,0;3.8841,9.5605,0;4.2283,4.9765,0;3.0162,9.0535,0;2.7165,5.5845,0;3.009,11.0586,0;3.885,10.5657,0;3.3625,6.357,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;2.0308,7.4707,0;1.3855,6.6991,0;-.8675,1.5027,0;.8675,1.5027,0;3.0225,7.3035,0;1.732,5.7604,0;.866,3.5104,0;0,2.0104,0;1.7321,4.0104,0;-.866,3.5104,0;4.2968,5.9812,0;3.001,12.0586,0;4.7484,11.0701,0;1.7173,9.2994,0;1.7064,10.7988,0;3.065,4.2674,0;4.3177,9.3114,0;4.6119,4.6558,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.5969,7.7191,0;2.1992,7.9415,0;.9534,6.4476,0;1.0632,7.0813,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.515,7.3902,0;1.2398,5.6725,0;1.116,3.0774,0;.616,3.9434,0;2.1651,3.7604,0;
Duplicates	CHEMBL5186350_m1_s0_p0;CHEMBL5222040_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p0.sdf