CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107030_s0_p0 (7461)

Formula C₂₄H₂₅N₇O₃S

MW 491.57

InChIKey LCPSXEOZXWQDBQ-YVPAHBCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.76

logP 5.9634

PSA 184.46

MR 138.678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.48002

PM7_Total_Energy_ev -5649.79431

PM7_Electronic_Energy_ev -52824.89745

PM7_Dipole_Debye 2.48484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -2.038

PM7_COSMO_Area_square_ang 444.59

PM7_COSMO_Volue_cubic_ang 567.77

PM7_Electron_Affinity_ev 2.038

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 6.532

PM7_Global_Hardness_ev 3.266

PM7_Global_Softness_ev 0.3061849357011635

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -0.8165

PM7_Electrophilicity_ev 4.306860992039192

OPENEYE_Name 9-[4-(3-guanidinopropylsulfonylamino)anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C(=O)N

InChI 1/C24H25N7O3S/c25-23(32)19-7-3-6-18-21(17-5-1-2-8-20(17)30-22(18)19)29-15-9-11-16(12-10-15)31-35(33,34)14-4-13-28-24(26)27/h1-3,5-12,31H,4,13-14H2,(H2,25,32)(H,29,30)(H4,26,27,28)/f/h26,28-29H,25,27H2

InChI_3D 1S/C24H25N7O3S/c25-23(32)19-7-3-6-18-21(17-5-1-2-8-20(17)30-22(18)19)29-15-9-11-16(12-10-15)31-35(33,34)14-4-13-28-24(26)27/h1-3,5-12,31H,4,13-14H2,(H2,25,32)(H,29,30)(H4,26,27,28)

AuxInfo 1/1/N:1,2,3,22,4,5,6,7,8,9,10,11,23,24,17,18,12,13,14,15,19,16,20,21,27,26,28,31,29,25,30,32,33,34,35/E:(9,10)(11,12)(26,27)(33,34)/F:m/E:(9,10)(11,12)(33,34)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;s14;;;s22;s22;s15d16;w21;s20;s21;s17s19;s18;s21s23;d20;;;s24s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;4.3412,-2.5068,0;11.7008,1.5362,0;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;10.8361,1.0339,0;5.2067,-3.0077,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;11.6981,2.5362,0;3.4746,-3.0059,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;10.4024,1.2827,0;5.2062,-3.5077,0;5.6399,-2.7581,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;12.1304,2.7874,0;

Duplicates CHEMBL107030_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p0.sdf

Formula	C₂₄H₂₅N₇O₃S
MW	491.57
InChIKey	LCPSXEOZXWQDBQ-YVPAHBCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.76
logP	5.9634
PSA	184.46
MR	138.678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.48002
PM7_Total_Energy_ev	-5649.79431
PM7_Electronic_Energy_ev	-52824.89745
PM7_Dipole_Debye	2.48484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-2.038
PM7_COSMO_Area_square_ang	444.59
PM7_COSMO_Volue_cubic_ang	567.77
PM7_Electron_Affinity_ev	2.038
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	6.532
PM7_Global_Hardness_ev	3.266
PM7_Global_Softness_ev	0.3061849357011635
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-0.8165
PM7_Electrophilicity_ev	4.306860992039192
OPENEYE_Name	9-[4-(3-guanidinopropylsulfonylamino)anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C(=O)N
InChI	1/C24H25N7O3S/c25-23(32)19-7-3-6-18-21(17-5-1-2-8-20(17)30-22(18)19)29-15-9-11-16(12-10-15)31-35(33,34)14-4-13-28-24(26)27/h1-3,5-12,31H,4,13-14H2,(H2,25,32)(H,29,30)(H4,26,27,28)/f/h26,28-29H,25,27H2
InChI_3D	1S/C24H25N7O3S/c25-23(32)19-7-3-6-18-21(17-5-1-2-8-20(17)30-22(18)19)29-15-9-11-16(12-10-15)31-35(33,34)14-4-13-28-24(26)27/h1-3,5-12,31H,4,13-14H2,(H2,25,32)(H,29,30)(H4,26,27,28)
AuxInfo	1/1/N:1,2,3,22,4,5,6,7,8,9,10,11,23,24,17,18,12,13,14,15,19,16,20,21,27,26,28,31,29,25,30,32,33,34,35/E:(9,10)(11,12)(26,27)(33,34)/F:m/E:(9,10)(11,12)(33,34)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;s14;;;s22;s22;s15d16;w21;s20;s21;s17s19;s18;s21s23;d20;;;s24s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;4.3412,-2.5068,0;11.7008,1.5362,0;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;10.8361,1.0339,0;5.2067,-3.0077,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;11.6981,2.5362,0;3.4746,-3.0059,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;10.4024,1.2827,0;5.2062,-3.5077,0;5.6399,-2.7581,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;12.1304,2.7874,0;
Duplicates	CHEMBL107030_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p0.sdf