CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105896_s0_p0_t0 (6153)

Formula C₂₈H₃₃N₇O₄S

MW 563.67

InChIKey LHLHBOPJTCXPGE-FFXXTAJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 9

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 2.43

logP 8.4375

PSA 191.03

MR 161.86

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.58311

PM7_Total_Energy_ev -6541.59213

PM7_Electronic_Energy_ev -60499.55367

PM7_Dipole_Debye 9.83493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -2.422

PM7_COSMO_Area_square_ang 583.11

PM7_COSMO_Volue_cubic_ang 667.76

PM7_Electron_Affinity_ev 2.422

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 6.321

PM7_Global_Hardness_ev 3.1605

PM7_Global_Softness_ev 0.31640563202024996

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -0.790125

PM7_Electrophilicity_ev 4.930281007751938

OPENEYE_Name 1-[8-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]octyl]guanidine

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

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

InChI 1/C28H33N7O4S/c29-28(30)31-17-7-3-1-2-4-8-18-40(38,39)34-21-13-11-20(12-14-21)32-27-23-9-5-6-10-25(23)33-26-19-22(35(36)37)15-16-24(26)27/h5-6,9-16,19,34H,1-4,7-8,17-18H2,(H,32,33)(H4,29,30,31)/f/h29,31-32H,30H2

InChI_3D 1S/C28H34N7O4S/c29-28(30)31-17-7-3-1-2-4-8-18-40(38,39)34-21-13-11-20(12-14-21)32-27-23-9-5-6-10-25(23)33-26-19-22(35(36)37)15-16-24(26)27/h5-6,9-16,19,34H,1-4,7-8,17-18H2,(H,32,33)(H,36,37)(H4,29,30,31)

AuxInfo 1/1/N:21,22,23,24,1,2,25,26,3,5,6,7,8,9,10,4,27,28,11,16,17,19,12,13,14,15,18,20,30,31,34,32,29,33,35,36,37,38,39,40/E:(11,12)(13,14)(29,30)(36,37)(38,39)/F:m/E:(11,12)(13,14)(36,37)(38,39)/CRV:35.5,40.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s23;s24;s25;s26;s14d15;w20;s20;s16s18;s17;s20s27;s19;s35;d35;;;s28s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s31;s32;s33;s34;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;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;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;5.2158,-1.0053,0;-1.345,15.5014,0;-2.199,10.9991,0;-2.1963,9.9991,0;-2.2017,11.9991,0;-2.1937,8.9991,0;-2.2043,12.9991,0;-2.191,7.9991,0;-2.207,13.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-.4776,15.0037,0;-1.3477,16.5014,0;2.5965,2.2567,0;-2.183,4.9991,0;-2.2097,14.9991,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;5.6486,.2525,0;4.3417,-2.0068,0;-1.699,11.0004,0;-2.699,10.9978,0;-2.6963,9.9978,0;-1.6963,10.0005,0;-1.7017,12.0004,0;-2.7017,11.9978,0;-2.6937,8.9978,0;-1.6937,9.0005,0;-1.7043,13.0004,0;-2.7043,12.9978,0;-2.691,7.9978,0;-1.691,8.0005,0;-1.707,14.0004,0;-2.707,13.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.4763,14.5037,0;-.9153,16.7526,0;-1.7813,16.7502,0;3.0289,2.5078,0;-2.6153,4.748,0;-2.6434,15.2479,0;

Duplicates CHEMBL105896_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t0.sdf

Formula	C₂₈H₃₃N₇O₄S
MW	563.67
InChIKey	LHLHBOPJTCXPGE-FFXXTAJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	9
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	2.43
logP	8.4375
PSA	191.03
MR	161.86
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.58311
PM7_Total_Energy_ev	-6541.59213
PM7_Electronic_Energy_ev	-60499.55367
PM7_Dipole_Debye	9.83493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-2.422
PM7_COSMO_Area_square_ang	583.11
PM7_COSMO_Volue_cubic_ang	667.76
PM7_Electron_Affinity_ev	2.422
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	6.321
PM7_Global_Hardness_ev	3.1605
PM7_Global_Softness_ev	0.31640563202024996
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-0.790125
PM7_Electrophilicity_ev	4.930281007751938
OPENEYE_Name	1-[8-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]octyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C28H33N7O4S/c29-28(30)31-17-7-3-1-2-4-8-18-40(38,39)34-21-13-11-20(12-14-21)32-27-23-9-5-6-10-25(23)33-26-19-22(35(36)37)15-16-24(26)27/h5-6,9-16,19,34H,1-4,7-8,17-18H2,(H,32,33)(H4,29,30,31)/f/h29,31-32H,30H2
InChI_3D	1S/C28H34N7O4S/c29-28(30)31-17-7-3-1-2-4-8-18-40(38,39)34-21-13-11-20(12-14-21)32-27-23-9-5-6-10-25(23)33-26-19-22(35(36)37)15-16-24(26)27/h5-6,9-16,19,34H,1-4,7-8,17-18H2,(H,32,33)(H,36,37)(H4,29,30,31)
AuxInfo	1/1/N:21,22,23,24,1,2,25,26,3,5,6,7,8,9,10,4,27,28,11,16,17,19,12,13,14,15,18,20,30,31,34,32,29,33,35,36,37,38,39,40/E:(11,12)(13,14)(29,30)(36,37)(38,39)/F:m/E:(11,12)(13,14)(36,37)(38,39)/CRV:35.5,40.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s23;s24;s25;s26;s14d15;w20;s20;s16s18;s17;s20s27;s19;s35;d35;;;s28s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s31;s32;s33;s34;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;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;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;5.2158,-1.0053,0;-1.345,15.5014,0;-2.199,10.9991,0;-2.1963,9.9991,0;-2.2017,11.9991,0;-2.1937,8.9991,0;-2.2043,12.9991,0;-2.191,7.9991,0;-2.207,13.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-.4776,15.0037,0;-1.3477,16.5014,0;2.5965,2.2567,0;-2.183,4.9991,0;-2.2097,14.9991,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;5.6486,.2525,0;4.3417,-2.0068,0;-1.699,11.0004,0;-2.699,10.9978,0;-2.6963,9.9978,0;-1.6963,10.0005,0;-1.7017,12.0004,0;-2.7017,11.9978,0;-2.6937,8.9978,0;-1.6937,9.0005,0;-1.7043,13.0004,0;-2.7043,12.9978,0;-2.691,7.9978,0;-1.691,8.0005,0;-1.707,14.0004,0;-2.707,13.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.4763,14.5037,0;-.9153,16.7526,0;-1.7813,16.7502,0;3.0289,2.5078,0;-2.6153,4.748,0;-2.6434,15.2479,0;
Duplicates	CHEMBL105896_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t0.sdf