CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107030_s0_p7 (7462)

Formula C₂₄H₂₆N₇O₃S

MW 492.57

InChIKey LCPSXEOZXWQDBQ-YFAZPURXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.76

logP 6.1776

PSA 186.63

MR 139.641

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.87437

PM7_Total_Energy_ev -5658.18777

PM7_Electronic_Energy_ev -55274.14396

PM7_Dipole_Debye 8.7662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -4.498

PM7_COSMO_Area_square_ang 430.26

PM7_COSMO_Volue_cubic_ang 569.06

PM7_Electron_Affinity_ev 4.498

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 6.657

PM7_Global_Hardness_ev 3.3285

PM7_Global_Softness_ev 0.3004356316659156

PM7_Chemical_Potential_ev -7.8265

PM7_Electronigativity_ev 7.8265

PM7_Back_Donation_Energy_ev -0.832125

PM7_Electrophilicity_ev 9.201457450803666

OPENEYE_Name [amino-[3-[[4-[(4-carbamoylacridin-9-yl)amino]phenyl]sulfamoyl]propylamino]methylene]ammonium

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC24H26N7O3S/h28-29H,25-27H2/q+1

InChI_3D 1S/C24H26N7O3S/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/h1-3,5-12,28,31H,4,13-14,26-27H2,(H2,25,32)(H,29,30)

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:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;s14;;;s22;s22;s15d16;d21;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;s26;/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;10.8374,.5339,0;

Duplicates CHEMBL107030_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p7.sdf

Formula	C₂₄H₂₆N₇O₃S
MW	492.57
InChIKey	LCPSXEOZXWQDBQ-YFAZPURXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.76
logP	6.1776
PSA	186.63
MR	139.641
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.87437
PM7_Total_Energy_ev	-5658.18777
PM7_Electronic_Energy_ev	-55274.14396
PM7_Dipole_Debye	8.7662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-4.498
PM7_COSMO_Area_square_ang	430.26
PM7_COSMO_Volue_cubic_ang	569.06
PM7_Electron_Affinity_ev	4.498
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	6.657
PM7_Global_Hardness_ev	3.3285
PM7_Global_Softness_ev	0.3004356316659156
PM7_Chemical_Potential_ev	-7.8265
PM7_Electronigativity_ev	7.8265
PM7_Back_Donation_Energy_ev	-0.832125
PM7_Electrophilicity_ev	9.201457450803666
OPENEYE_Name	[amino-[3-[[4-[(4-carbamoylacridin-9-yl)amino]phenyl]sulfamoyl]propylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC24H26N7O3S/h28-29H,25-27H2/q+1
InChI_3D	1S/C24H26N7O3S/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/h1-3,5-12,28,31H,4,13-14,26-27H2,(H2,25,32)(H,29,30)
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:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;s14;;;s22;s22;s15d16;d21;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;s26;/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;10.8374,.5339,0;
Duplicates	CHEMBL107030_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107030_s0_p7.sdf