CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105869_s0_p0_t0 (6119)

Formula C₂₆H₂₉N₇O₄S

MW 535.62

InChIKey WXQJKEOBFGSFNV-BDFBVGOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.45

logP 7.6573

PSA 191.03

MR 152.246

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.79159

PM7_Total_Energy_ev -6241.662

PM7_Electronic_Energy_ev -56500.39125

PM7_Dipole_Debye 9.79163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -2.427

PM7_COSMO_Area_square_ang 543.53

PM7_COSMO_Volue_cubic_ang 620.33

PM7_Electron_Affinity_ev 2.427

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 6.33

PM7_Global_Hardness_ev 3.165

PM7_Global_Softness_ev 0.315955766192733

PM7_Chemical_Potential_ev -5.592

PM7_Electronigativity_ev 5.592

PM7_Back_Donation_Energy_ev -0.79125

PM7_Electrophilicity_ev 4.9400417061611375

OPENEYE_Name 1-[6-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]hexyl]guanidine

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

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

InChI 1/C26H29N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,32H,1-2,5-6,15-16H2,(H,30,31)(H4,27,28,29)/f/h27,29-30H,28H2

InChI_3D 1S/C26H30N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,32H,1-2,5-6,15-16H2,(H,30,31)(H,34,35)(H4,27,28,29)

AuxInfo 1/1/N:21,22,1,2,23,24,3,5,6,7,8,9,10,4,25,26,11,16,17,19,12,13,14,15,18,20,28,29,32,30,27,31,33,34,35,36,37,38/E:(9,10)(11,12)(27,28)(34,35)(36,37)/F:m/E:(9,10)(11,12)(34,35)(36,37)/CRV:33.5,38.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s23;s24;s14d15;w20;s20;s16s18;s17;s20s25;s19;s33;d33;;;s26s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s29;s30;s31;s32;/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;14.3028,.0432,0;11.6981,2.5362,0;10.8307,3.0339,0;12.5654,2.0385,0;9.9634,3.5316,0;13.4328,1.5408,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4381,-.4591,0;15.1702,-.4545,0;2.5965,2.2567,0;7.3613,5.0246,0;14.3002,1.0432,0;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;11.4492,2.1025,0;11.9469,2.9699,0;11.0796,3.4676,0;10.5819,2.6002,0;12.3166,1.6049,0;12.8143,2.4722,0;10.2122,3.9653,0;9.7145,3.0979,0;13.184,1.1072,0;13.6816,1.9745,0;9.3449,4.4629,0;8.8472,3.5956,0;13.0045,-.2103,0;15.1715,-.9545,0;15.6025,-.2034,0;2.1628,2.5055,0;7.36,5.5246,0;14.7325,1.2943,0;

Duplicates CHEMBL105869_s0_p0_t0;CHEMBL3273966_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t0.sdf

Formula	C₂₆H₂₉N₇O₄S
MW	535.62
InChIKey	WXQJKEOBFGSFNV-BDFBVGOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.45
logP	7.6573
PSA	191.03
MR	152.246
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.79159
PM7_Total_Energy_ev	-6241.662
PM7_Electronic_Energy_ev	-56500.39125
PM7_Dipole_Debye	9.79163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-2.427
PM7_COSMO_Area_square_ang	543.53
PM7_COSMO_Volue_cubic_ang	620.33
PM7_Electron_Affinity_ev	2.427
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	6.33
PM7_Global_Hardness_ev	3.165
PM7_Global_Softness_ev	0.315955766192733
PM7_Chemical_Potential_ev	-5.592
PM7_Electronigativity_ev	5.592
PM7_Back_Donation_Energy_ev	-0.79125
PM7_Electrophilicity_ev	4.9400417061611375
OPENEYE_Name	1-[6-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]hexyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C26H29N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,32H,1-2,5-6,15-16H2,(H,30,31)(H4,27,28,29)/f/h27,29-30H,28H2
InChI_3D	1S/C26H30N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,32H,1-2,5-6,15-16H2,(H,30,31)(H,34,35)(H4,27,28,29)
AuxInfo	1/1/N:21,22,1,2,23,24,3,5,6,7,8,9,10,4,25,26,11,16,17,19,12,13,14,15,18,20,28,29,32,30,27,31,33,34,35,36,37,38/E:(9,10)(11,12)(27,28)(34,35)(36,37)/F:m/E:(9,10)(11,12)(34,35)(36,37)/CRV:33.5,38.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s23;s24;s14d15;w20;s20;s16s18;s17;s20s25;s19;s33;d33;;;s26s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s29;s30;s31;s32;/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;14.3028,.0432,0;11.6981,2.5362,0;10.8307,3.0339,0;12.5654,2.0385,0;9.9634,3.5316,0;13.4328,1.5408,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4381,-.4591,0;15.1702,-.4545,0;2.5965,2.2567,0;7.3613,5.0246,0;14.3002,1.0432,0;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;11.4492,2.1025,0;11.9469,2.9699,0;11.0796,3.4676,0;10.5819,2.6002,0;12.3166,1.6049,0;12.8143,2.4722,0;10.2122,3.9653,0;9.7145,3.0979,0;13.184,1.1072,0;13.6816,1.9745,0;9.3449,4.4629,0;8.8472,3.5956,0;13.0045,-.2103,0;15.1715,-.9545,0;15.6025,-.2034,0;2.1628,2.5055,0;7.36,5.5246,0;14.7325,1.2943,0;
Duplicates	CHEMBL105869_s0_p0_t0;CHEMBL3273966_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t0.sdf