CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108118 (8682)

Formula C₂₆H₃₀N₄O₃S

MW 478.61

InChIKey PGCMLJLRSSQFMO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 7

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 4.94

logP 7.4741

PSA 101.59

MR 140.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.07439

PM7_Total_Energy_ev -5404.35541

PM7_Electronic_Energy_ev -49265.04

PM7_Dipole_Debye 2.44364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 497.68

PM7_COSMO_Volue_cubic_ang 573.63

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 6.394

PM7_Global_Hardness_ev 3.197

PM7_Global_Softness_ev 0.3127932436659368

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.79925

PM7_Electrophilicity_ev 4.0662810447294335

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

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

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

InChI 1/C26H30N4O3S/c1-3-4-5-6-9-17-34(31,32)30-19-14-15-23(24(18-19)33-2)28-25-20-11-7-8-13-22(20)29-26-21(25)12-10-16-27-26/h7-8,10-16,18,30H,3-6,9,17H2,1-2H3,(H,27,28,29)/f/h28H

InChI_3D 1S/C26H30N4O3S/c1-3-4-5-6-9-17-34(31,32)30-19-14-15-23(24(18-19)33-2)28-25-20-11-7-8-13-22(20)29-26-21(25)12-10-16-27-26/h7-8,10-16,18,30H,3-6,9,17H2,1-2H3,(H,27,28,29)

AuxInfo 1/1/N:19,20,21,22,23,24,1,2,25,3,4,5,6,7,8,10,26,9,14,11,12,13,15,17,16,18,27,29,28,30,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;s23;s24;s25;d10s18;s13d18;s15s16;s14;;;s17s20;s26s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/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;-7.4586,12.9791,0;-2.4044,4.1397,0;-7.4516,11.9791,0;-7.4445,10.9791,0;-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;-6.9587,12.9826,0;-7.9586,12.9755,0;-7.4622,13.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9516,11.9756,0;-6.9516,11.9826,0;-7.9445,10.9756,0;-6.9445,10.9827,0;-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 CHEMBL108118;CHEMBL3251513_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108118.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108118.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108118.sdf

Formula	C₂₆H₃₀N₄O₃S
MW	478.61
InChIKey	PGCMLJLRSSQFMO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	7
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	4.94
logP	7.4741
PSA	101.59
MR	140.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.07439
PM7_Total_Energy_ev	-5404.35541
PM7_Electronic_Energy_ev	-49265.04
PM7_Dipole_Debye	2.44364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	497.68
PM7_COSMO_Volue_cubic_ang	573.63
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	6.394
PM7_Global_Hardness_ev	3.197
PM7_Global_Softness_ev	0.3127932436659368
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.79925
PM7_Electrophilicity_ev	4.0662810447294335
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]heptane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCCC
Canonical_SMILES	CCCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2
InChI	1/C26H30N4O3S/c1-3-4-5-6-9-17-34(31,32)30-19-14-15-23(24(18-19)33-2)28-25-20-11-7-8-13-22(20)29-26-21(25)12-10-16-27-26/h7-8,10-16,18,30H,3-6,9,17H2,1-2H3,(H,27,28,29)/f/h28H
InChI_3D	1S/C26H30N4O3S/c1-3-4-5-6-9-17-34(31,32)30-19-14-15-23(24(18-19)33-2)28-25-20-11-7-8-13-22(20)29-26-21(25)12-10-16-27-26/h7-8,10-16,18,30H,3-6,9,17H2,1-2H3,(H,27,28,29)
AuxInfo	1/1/N:19,20,21,22,23,24,1,2,25,3,4,5,6,7,8,10,26,9,14,11,12,13,15,17,16,18,27,29,28,30,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;s23;s24;s25;d10s18;s13d18;s15s16;s14;;;s17s20;s26s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/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;-7.4586,12.9791,0;-2.4044,4.1397,0;-7.4516,11.9791,0;-7.4445,10.9791,0;-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;-6.9587,12.9826,0;-7.9586,12.9755,0;-7.4622,13.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9516,11.9756,0;-6.9516,11.9826,0;-7.9445,10.9756,0;-6.9445,10.9827,0;-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	CHEMBL108118;CHEMBL3251513_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108118.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108118.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108118.sdf