CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104019_p0_t0 (4139)

Formula C₂₆H₂₉N₅O₄S

MW 507.61

InChIKey CZDXKUBSCMITLT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.04

logP 8.0324

PSA 155.15

MR 145.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.99763

PM7_Total_Energy_ev -5869.95253

PM7_Electronic_Energy_ev -52720.00352

PM7_Dipole_Debye 6.42215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -2.397

PM7_COSMO_Area_square_ang 521.94

PM7_COSMO_Volue_cubic_ang 598.15

PM7_Electron_Affinity_ev 2.397

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -5.5525

PM7_Electronigativity_ev 5.5525

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 4.885161820630645

OPENEYE_Name 7-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]heptane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCCCN

Canonical_SMILES NCCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C26H29N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)/f/h28H

InChI_3D 1S/C26H30N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)(H,32,33)

AuxInfo 1/1/N:20,21,22,1,2,23,24,3,5,6,7,8,9,10,4,25,26,11,16,17,19,12,13,14,15,18,28,29,27,30,31,32,33,34,35,36/E:(10,11)(12,13)(32,33)(34,35)/F:m/E:m/CRV:31.5,36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s20;s21;s22;s23;s24;s14d15;s25;s16s18;s17;s19;s31;d31;;;s26s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;11.6981,2.5362,0;12.5654,2.0385,0;10.8307,3.0339,0;13.4328,1.5408,0;9.9634,3.5316,0;14.3002,1.0432,0;9.096,4.0293,0;2.6038,-1.5046,0;15.1675,.5455,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;11.9469,2.9699,0;11.4492,2.1025,0;12.3166,1.6049,0;12.8143,2.4722,0;11.0796,3.4676,0;10.5819,2.6002,0;13.184,1.1072,0;13.6816,1.9745,0;10.2122,3.9653,0;9.7145,3.0979,0;14.0513,.6095,0;14.549,1.4768,0;9.3449,4.4629,0;8.8472,3.5956,0;15.1689,.0455,0;15.5999,.7966,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL104019_p0_t0;CHEMBL3273949_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t0.sdf

Formula	C₂₆H₂₉N₅O₄S
MW	507.61
InChIKey	CZDXKUBSCMITLT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.04
logP	8.0324
PSA	155.15
MR	145.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.99763
PM7_Total_Energy_ev	-5869.95253
PM7_Electronic_Energy_ev	-52720.00352
PM7_Dipole_Debye	6.42215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-2.397
PM7_COSMO_Area_square_ang	521.94
PM7_COSMO_Volue_cubic_ang	598.15
PM7_Electron_Affinity_ev	2.397
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-5.5525
PM7_Electronigativity_ev	5.5525
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	4.885161820630645
OPENEYE_Name	7-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]heptane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCCCN
Canonical_SMILES	NCCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C26H29N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)/f/h28H
InChI_3D	1S/C26H30N5O4S/c27-16-6-2-1-3-7-17-36(34,35)30-20-12-10-19(11-13-20)28-26-22-8-4-5-9-24(22)29-25-18-21(31(32)33)14-15-23(25)26/h4-5,8-15,18,30H,1-3,6-7,16-17,27H2,(H,28,29)(H,32,33)
AuxInfo	1/1/N:20,21,22,1,2,23,24,3,5,6,7,8,9,10,4,25,26,11,16,17,19,12,13,14,15,18,28,29,27,30,31,32,33,34,35,36/E:(10,11)(12,13)(32,33)(34,35)/F:m/E:m/CRV:31.5,36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s20;s21;s22;s23;s24;s14d15;s25;s16s18;s17;s19;s31;d31;;;s26s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;11.6981,2.5362,0;12.5654,2.0385,0;10.8307,3.0339,0;13.4328,1.5408,0;9.9634,3.5316,0;14.3002,1.0432,0;9.096,4.0293,0;2.6038,-1.5046,0;15.1675,.5455,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;11.9469,2.9699,0;11.4492,2.1025,0;12.3166,1.6049,0;12.8143,2.4722,0;11.0796,3.4676,0;10.5819,2.6002,0;13.184,1.1072,0;13.6816,1.9745,0;10.2122,3.9653,0;9.7145,3.0979,0;14.0513,.6095,0;14.549,1.4768,0;9.3449,4.4629,0;8.8472,3.5956,0;15.1689,.0455,0;15.5999,.7966,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL104019_p0_t0;CHEMBL3273949_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104019_p0_t0.sdf