CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106243 (6562)

Formula C₂₄H₂₆N₄O₃S

MW 450.55

InChIKey WMQZGIGLGSIZLF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 6.6939

PSA 101.59

MR 130.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.05456

PM7_Total_Energy_ev -5104.43417

PM7_Electronic_Energy_ev -45196.21035

PM7_Dipole_Debye 2.37634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.906

PM7_COSMO_Area_square_ang 457.7

PM7_COSMO_Volue_cubic_ang 524.22

PM7_Electron_Affinity_ev 1.906

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 4.072502150789926

OPENEYE_Name ~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]pentane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC

Canonical_SMILES CCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2

InChI 1/C24H26N4O3S/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C24H26N4O3S/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27)

AuxInfo 1/1/N:19,20,21,22,1,2,23,3,4,5,6,7,8,10,24,9,14,11,12,13,15,17,16,18,25,27,26,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;s23;d10s18;s13d18;s15s16;s14;;;s17s20;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5.8719,3.115,0;-5.0044,2.6174,0;-5.0127,4.6225,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-5.8804,4.115,0;-4.1368,3.1248,0;-2.6142,.5039,0;-4.1365,4.13,0;-3.4783,-1.0084,0;-7.4445,10.9791,0;-2.4044,4.1397,0;-7.4374,9.9791,0;-7.4304,8.9792,0;-7.4233,7.9792,0;-7.4162,6.9792,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.4021,4.9793,0;-8.4091,5.9722,0;-6.4092,5.9863,0;-3.2733,4.6348,0;-7.4091,5.9792,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-6.3035,2.8626,0;-5.0024,2.1174,0;-5.017,5.1225,0;-5.6481,-1.259,0;-6.9445,10.9827,0;-7.9445,10.9756,0;-7.448,11.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9374,9.9756,0;-6.9374,9.9827,0;-7.9303,8.9756,0;-6.9304,8.9827,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;

Duplicates CHEMBL106243;CHEMBL3251511_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106243.sdf

Formula	C₂₄H₂₆N₄O₃S
MW	450.55
InChIKey	WMQZGIGLGSIZLF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	6.6939
PSA	101.59
MR	130.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.05456
PM7_Total_Energy_ev	-5104.43417
PM7_Electronic_Energy_ev	-45196.21035
PM7_Dipole_Debye	2.37634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.906
PM7_COSMO_Area_square_ang	457.7
PM7_COSMO_Volue_cubic_ang	524.22
PM7_Electron_Affinity_ev	1.906
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	4.072502150789926
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]pentane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC
Canonical_SMILES	CCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2
InChI	1/C24H26N4O3S/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C24H26N4O3S/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27)
AuxInfo	1/1/N:19,20,21,22,1,2,23,3,4,5,6,7,8,10,24,9,14,11,12,13,15,17,16,18,25,27,26,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;s23;d10s18;s13d18;s15s16;s14;;;s17s20;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5.8719,3.115,0;-5.0044,2.6174,0;-5.0127,4.6225,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-5.8804,4.115,0;-4.1368,3.1248,0;-2.6142,.5039,0;-4.1365,4.13,0;-3.4783,-1.0084,0;-7.4445,10.9791,0;-2.4044,4.1397,0;-7.4374,9.9791,0;-7.4304,8.9792,0;-7.4233,7.9792,0;-7.4162,6.9792,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.4021,4.9793,0;-8.4091,5.9722,0;-6.4092,5.9863,0;-3.2733,4.6348,0;-7.4091,5.9792,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-6.3035,2.8626,0;-5.0024,2.1174,0;-5.017,5.1225,0;-5.6481,-1.259,0;-6.9445,10.9827,0;-7.9445,10.9756,0;-7.448,11.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9374,9.9756,0;-6.9374,9.9827,0;-7.9303,8.9756,0;-6.9304,8.9827,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;
Duplicates	CHEMBL106243;CHEMBL3251511_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106243.sdf