CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102903_p7 (3014)

Formula C₂₂H₂₃Cl₂N₂S

MW 418.4

InChIKey DUDFTSRVUFWNCL-PRNDNLBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.4604

PSA 34.67

MR 123.636

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.71094

PM7_Total_Energy_ev -4088.91278

PM7_Electronic_Energy_ev -34906.88342

PM7_Dipole_Debye 16.71069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.584

PM7_LUMO_Energy_ev -3.68

PM7_COSMO_Area_square_ang 412.64

PM7_COSMO_Volue_cubic_ang 491.53

PM7_Electron_Affinity_ev 3.68

PM7_Ionization_Energy_ev 11.584

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -7.632

PM7_Electronigativity_ev 7.632

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 7.36936032388664

OPENEYE_Name 4-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholin-4-ium

SMILES c1cc(ccc1c2cc(c(n2c3ccc(cc3)Cl)C)C[NH+]4CCSCC4)Cl

Canonical_SMILES Clc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)Cl)C[NH+]1CCSCC1

InChI 1/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3/p+1/fC22H23Cl2N2S/h25H/q+1

InChI_3D 1S/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,5,6,7,8,3,4,17,18,19,20,9,22,16,10,11,13,14,12,15,26,27,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+SClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;;;s17;s18;s16;s11;s12s15s16;s17s18s22;s19s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;/rC:2.5224,-6.4073,0;4.2535,-6.2907,0;5.2456,-4.6764,0;5.6716,-2.9945,0;2.5899,-7.4102,0;4.321,-7.2936,0;6.22,-4.9232,0;6.646,-3.2413,0;2.3887,-3.5771,0;3.3545,-5.8526,0;2.6331,-2.6058,0;4.9763,-3.7133,0;3.4896,-7.8585,0;6.9252,-4.2069,0;3.237,-4.1066,0;3.6322,-2.5357,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1628,-1.6881,0;1.9911,-1.8392,0;4.0069,-3.4678,0;.8675,-.4975,0;.8675,1.5129,0;3.5568,-8.8562,0;7.8946,-4.4524,0;2.0739,-6.1863,0;4.6683,-6.0116,0;4.8964,-5.0343,0;5.5348,-2.5136,0;2.1739,-7.6875,0;4.7705,-7.5127,0;6.3546,-5.4048,0;6.9936,-2.8819,0;1.925,-3.764,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.5866,-1.9534,0;3.739,-1.4228,0;4.4281,-1.2643,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL102903_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p7.sdf

Formula	C₂₂H₂₃Cl₂N₂S
MW	418.4
InChIKey	DUDFTSRVUFWNCL-PRNDNLBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.4604
PSA	34.67
MR	123.636
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.71094
PM7_Total_Energy_ev	-4088.91278
PM7_Electronic_Energy_ev	-34906.88342
PM7_Dipole_Debye	16.71069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.584
PM7_LUMO_Energy_ev	-3.68
PM7_COSMO_Area_square_ang	412.64
PM7_COSMO_Volue_cubic_ang	491.53
PM7_Electron_Affinity_ev	3.68
PM7_Ionization_Energy_ev	11.584
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-7.632
PM7_Electronigativity_ev	7.632
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	7.36936032388664
OPENEYE_Name	4-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholin-4-ium
SMILES	c1cc(ccc1c2cc(c(n2c3ccc(cc3)Cl)C)C[NH+]4CCSCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)Cl)C[NH+]1CCSCC1
InChI	1/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3/p+1/fC22H23Cl2N2S/h25H/q+1
InChI_3D	1S/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,5,6,7,8,3,4,17,18,19,20,9,22,16,10,11,13,14,12,15,26,27,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+SClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;;;s17;s18;s16;s11;s12s15s16;s17s18s22;s19s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;/rC:2.5224,-6.4073,0;4.2535,-6.2907,0;5.2456,-4.6764,0;5.6716,-2.9945,0;2.5899,-7.4102,0;4.321,-7.2936,0;6.22,-4.9232,0;6.646,-3.2413,0;2.3887,-3.5771,0;3.3545,-5.8526,0;2.6331,-2.6058,0;4.9763,-3.7133,0;3.4896,-7.8585,0;6.9252,-4.2069,0;3.237,-4.1066,0;3.6322,-2.5357,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1628,-1.6881,0;1.9911,-1.8392,0;4.0069,-3.4678,0;.8675,-.4975,0;.8675,1.5129,0;3.5568,-8.8562,0;7.8946,-4.4524,0;2.0739,-6.1863,0;4.6683,-6.0116,0;4.8964,-5.0343,0;5.5348,-2.5136,0;2.1739,-7.6875,0;4.7705,-7.5127,0;6.3546,-5.4048,0;6.9936,-2.8819,0;1.925,-3.764,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.5866,-1.9534,0;3.739,-1.4228,0;4.4281,-1.2643,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL102903_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p7.sdf