CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106249_t0 (6568)

Formula C₂₇H₃₀N₄O₅S

MW 522.62

InChIKey KLDSXPHZRNOLBS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 8.4019

PSA 138.36

MR 149.638

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.39827

PM7_Total_Energy_ev -6115.35472

PM7_Electronic_Energy_ev -56443.57009

PM7_Dipole_Debye 4.58431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -2.275

PM7_COSMO_Area_square_ang 530.81

PM7_COSMO_Volue_cubic_ang 612.62

PM7_Electron_Affinity_ev 2.275

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -5.354

PM7_Electronigativity_ev 5.354

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 4.654971744072751

OPENEYE_Name ~{N}-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]heptane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCCCCCC

Canonical_SMILES CCCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C27H30N4O5S/c1-3-4-5-6-9-16-37(34,35)30-19-12-15-24(26(17-19)36-2)29-27-21-10-7-8-11-23(21)28-25-18-20(31(32)33)13-14-22(25)27/h7-8,10-15,17-18,30H,3-6,9,16H2,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H31N4O5S/c1-3-4-5-6-9-16-37(34,35)30-19-12-15-24(26(17-19)36-2)29-27-21-10-7-8-11-23(21)28-25-18-20(31(32)33)13-14-22(25)27/h7-8,10-15,17-18,30H,3-6,9,16H2,1-2H3,(H,28,29)(H,32,33)

AuxInfo 1/1/N:20,21,22,23,24,25,1,2,26,3,5,6,8,4,7,27,10,9,15,18,11,12,13,16,14,19,17,28,29,30,31,32,33,34,35,36,37/E:(32,33)(34,35)/F:m/E:m/CRV:31.5,37.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;s20;s22;s23;s24;s25;s26;s13d14;s16s17;s15;s18;s31;d31;;;s19s21;s27s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;14.2864,.9956,0;2.372,4.1414,0;13.4212,1.4971,0;12.556,1.9986,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;14.0356,.563,0;14.5371,1.4282,0;14.7189,.7449,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;13.672,1.9297,0;13.1705,1.0645,0;12.8068,2.4312,0;12.3053,1.566,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL106249_t0;CHEMBL106249_t1;CHEMBL3251520_m2_t0;CHEMBL3251520_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106249_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106249_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106249_t0.sdf

Formula	C₂₇H₃₀N₄O₅S
MW	522.62
InChIKey	KLDSXPHZRNOLBS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	8.4019
PSA	138.36
MR	149.638
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.39827
PM7_Total_Energy_ev	-6115.35472
PM7_Electronic_Energy_ev	-56443.57009
PM7_Dipole_Debye	4.58431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-2.275
PM7_COSMO_Area_square_ang	530.81
PM7_COSMO_Volue_cubic_ang	612.62
PM7_Electron_Affinity_ev	2.275
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-5.354
PM7_Electronigativity_ev	5.354
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	4.654971744072751
OPENEYE_Name	~{N}-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]heptane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCCCCCC
Canonical_SMILES	CCCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C27H30N4O5S/c1-3-4-5-6-9-16-37(34,35)30-19-12-15-24(26(17-19)36-2)29-27-21-10-7-8-11-23(21)28-25-18-20(31(32)33)13-14-22(25)27/h7-8,10-15,17-18,30H,3-6,9,16H2,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H31N4O5S/c1-3-4-5-6-9-16-37(34,35)30-19-12-15-24(26(17-19)36-2)29-27-21-10-7-8-11-23(21)28-25-18-20(31(32)33)13-14-22(25)27/h7-8,10-15,17-18,30H,3-6,9,16H2,1-2H3,(H,28,29)(H,32,33)
AuxInfo	1/1/N:20,21,22,23,24,25,1,2,26,3,5,6,8,4,7,27,10,9,15,18,11,12,13,16,14,19,17,28,29,30,31,32,33,34,35,36,37/E:(32,33)(34,35)/F:m/E:m/CRV:31.5,37.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;s20;s22;s23;s24;s25;s26;s13d14;s16s17;s15;s18;s31;d31;;;s19s21;s27s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;14.2864,.9956,0;2.372,4.1414,0;13.4212,1.4971,0;12.556,1.9986,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;14.0356,.563,0;14.5371,1.4282,0;14.7189,.7449,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;13.672,1.9297,0;13.1705,1.0645,0;12.8068,2.4312,0;12.3053,1.566,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL106249_t0;CHEMBL106249_t1;CHEMBL3251520_m2_t0;CHEMBL3251520_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106249_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106249_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106249_t0.sdf