CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105896_s0_p0_t1 (6154)

Formula C₂₈H₃₄N₇O₄S

MW 564.68

InChIKey LHLHBOPJTCXPGE-IZDHUIMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.05

logP 8.7603

PSA 189.36

MR 164.403

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.61333

PM7_Total_Energy_ev -6549.94434

PM7_Electronic_Energy_ev -66191.6298

PM7_Dipole_Debye 23.02711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.372

PM7_LUMO_Energy_ev -4.368

PM7_COSMO_Area_square_ang 527.69

PM7_COSMO_Volue_cubic_ang 685.24

PM7_Electron_Affinity_ev 4.368

PM7_Ionization_Energy_ev 10.372

PM7_Energy_Gap_ev 6.004

PM7_Global_Hardness_ev 3.002

PM7_Global_Softness_ev 0.3331112591605596

PM7_Chemical_Potential_ev -7.37

PM7_Electronigativity_ev 7.37

PM7_Back_Donation_Energy_ev -0.7505

PM7_Electrophilicity_ev 9.0467854763491

OPENEYE_Name [amino-[8-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]octylamino]methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC28H34N7O4S/h31-32H,29-30H2/q+1

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/h5-6,9-16,19,31,34H,1-4,7-8,17-18,29-30H2,(H,32,33)

AuxInfo 1/1/N:21,22,23,24,1,2,25,26,3,5,7,8,9,10,6,4,27,28,11,16,17,18,12,13,14,15,19,20,30,35,33,31,29,32,34,36,37,38,39,40/E:(11,12)(13,14)(29,30)(36,37)(38,39)/F:m/E:m/CRV:35.5,40.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s23;s24;s25;s26;s14d15;s20;s16s19;s17;s20s27;s18;d20;d34;d34;;;s28s32d38d39;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;s30;s31;s32;s33;s35;s35;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;5.2158,-1.0053,0;2.6012,.5067,0;6.4672,15.5223,0;7.3453,11.0246,0;7.3479,10.0246,0;7.3426,12.0246,0;7.3506,9.0246,0;7.3399,13.0246,0;7.3533,8.0246,0;7.3372,14.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;6.4645,16.5223,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3346,15.0246,0;6.0813,-1.5062,0;5.6025,15.02,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.8453,11.0233,0;7.8453,11.0259,0;7.8479,10.026,0;6.8479,10.0233,0;6.8426,12.0233,0;7.8426,12.0259,0;7.8506,9.026,0;6.8506,9.0233,0;6.8399,13.0233,0;7.8399,13.0259,0;7.8533,8.026,0;6.8533,8.0233,0;6.8372,14.0233,0;7.8372,14.0259,0;7.8559,7.026,0;6.8559,7.0233,0;6.0309,16.7711,0;6.8969,16.7734,0;2.1628,2.5055,0;7.795,4.7758,0;7.7669,15.2758,0;5.6039,14.52,0;5.1688,15.2688,0;

Duplicates CHEMBL105896_s0_p0_t1;CHEMBL105896_s0_p7_t0;CHEMBL105896_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t1.sdf

Formula	C₂₈H₃₄N₇O₄S
MW	564.68
InChIKey	LHLHBOPJTCXPGE-IZDHUIMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.05
logP	8.7603
PSA	189.36
MR	164.403
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.61333
PM7_Total_Energy_ev	-6549.94434
PM7_Electronic_Energy_ev	-66191.6298
PM7_Dipole_Debye	23.02711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.372
PM7_LUMO_Energy_ev	-4.368
PM7_COSMO_Area_square_ang	527.69
PM7_COSMO_Volue_cubic_ang	685.24
PM7_Electron_Affinity_ev	4.368
PM7_Ionization_Energy_ev	10.372
PM7_Energy_Gap_ev	6.004
PM7_Global_Hardness_ev	3.002
PM7_Global_Softness_ev	0.3331112591605596
PM7_Chemical_Potential_ev	-7.37
PM7_Electronigativity_ev	7.37
PM7_Back_Donation_Energy_ev	-0.7505
PM7_Electrophilicity_ev	9.0467854763491
OPENEYE_Name	[amino-[8-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]octylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC28H34N7O4S/h31-32H,29-30H2/q+1
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/h5-6,9-16,19,31,34H,1-4,7-8,17-18,29-30H2,(H,32,33)
AuxInfo	1/1/N:21,22,23,24,1,2,25,26,3,5,7,8,9,10,6,4,27,28,11,16,17,18,12,13,14,15,19,20,30,35,33,31,29,32,34,36,37,38,39,40/E:(11,12)(13,14)(29,30)(36,37)(38,39)/F:m/E:m/CRV:35.5,40.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s23;s24;s25;s26;s14d15;s20;s16s19;s17;s20s27;s18;d20;d34;d34;;;s28s32d38d39;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;s30;s31;s32;s33;s35;s35;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;5.2158,-1.0053,0;2.6012,.5067,0;6.4672,15.5223,0;7.3453,11.0246,0;7.3479,10.0246,0;7.3426,12.0246,0;7.3506,9.0246,0;7.3399,13.0246,0;7.3533,8.0246,0;7.3372,14.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;6.4645,16.5223,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3346,15.0246,0;6.0813,-1.5062,0;5.6025,15.02,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.8453,11.0233,0;7.8453,11.0259,0;7.8479,10.026,0;6.8479,10.0233,0;6.8426,12.0233,0;7.8426,12.0259,0;7.8506,9.026,0;6.8506,9.0233,0;6.8399,13.0233,0;7.8399,13.0259,0;7.8533,8.026,0;6.8533,8.0233,0;6.8372,14.0233,0;7.8372,14.0259,0;7.8559,7.026,0;6.8559,7.0233,0;6.0309,16.7711,0;6.8969,16.7734,0;2.1628,2.5055,0;7.795,4.7758,0;7.7669,15.2758,0;5.6039,14.52,0;5.1688,15.2688,0;
Duplicates	CHEMBL105896_s0_p0_t1;CHEMBL105896_s0_p7_t0;CHEMBL105896_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105896_s0_p0_t1.sdf