CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111268_p0 (12255)

Formula C₂₁H₂₅N₃O₃S

MW 399.51

InChIKey YPPZGWDVFZFBCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.661

PSA 79.91

MR 113.116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.22872

PM7_Total_Energy_ev -4536.81821

PM7_Electronic_Energy_ev -39925.88601

PM7_Dipole_Debye 5.57024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 374

PM7_COSMO_Volue_cubic_ang 485.68

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.8748773781600208

OPENEYE_Name ~{N}-[4-[3-[methyl(2-quinolylmethyl)amino]propoxy]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)ccc(n2)CN(C)CCCOc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES CN(Cc1ccc2c(n1)cccc2)CCCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3

InChI_3D 1S/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,19,3,5,4,10,6,7,8,9,20,21,18,11,13,15,14,12,22,23,24,25,26,27,28/E:(10,11)(12,13)(25,26)/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;s19;s19;s12d15;s13;s16s18s20;;;s14s21;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;9.3894,10.3502,0;4.3535,1.4968,0;5.2328,3.9921,0;5.2275,2.9921,0;5.2382,4.9921,0;2.6125,1.5125,0;9.3788,8.3503,0;5.2222,1.9921,0;10.3841,9.3449,0;8.3841,9.3556,0;5.2435,5.9921,0;9.3841,9.3503,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7328,3.9948,0;5.7328,3.9895,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;9.8104,8.098,0;

Duplicates CHEMBL111268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p0.sdf

Formula	C₂₁H₂₅N₃O₃S
MW	399.51
InChIKey	YPPZGWDVFZFBCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.661
PSA	79.91
MR	113.116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.22872
PM7_Total_Energy_ev	-4536.81821
PM7_Electronic_Energy_ev	-39925.88601
PM7_Dipole_Debye	5.57024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	374
PM7_COSMO_Volue_cubic_ang	485.68
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.8748773781600208
OPENEYE_Name	~{N}-[4-[3-[methyl(2-quinolylmethyl)amino]propoxy]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)ccc(n2)CN(C)CCCOc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	CN(Cc1ccc2c(n1)cccc2)CCCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3
InChI_3D	1S/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,19,3,5,4,10,6,7,8,9,20,21,18,11,13,15,14,12,22,23,24,25,26,27,28/E:(10,11)(12,13)(25,26)/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;s19;s19;s12d15;s13;s16s18s20;;;s14s21;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;9.3894,10.3502,0;4.3535,1.4968,0;5.2328,3.9921,0;5.2275,2.9921,0;5.2382,4.9921,0;2.6125,1.5125,0;9.3788,8.3503,0;5.2222,1.9921,0;10.3841,9.3449,0;8.3841,9.3556,0;5.2435,5.9921,0;9.3841,9.3503,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7328,3.9948,0;5.7328,3.9895,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;9.8104,8.098,0;
Duplicates	CHEMBL111268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p0.sdf