CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106513_s0_p7 (6878)

Formula C₂₄H₂₆ClN₆O₂S

MW 498.02

InChIKey BRCXKLZYGNNHLH-AXSZXQLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 7.4219

PSA 143.54

MR 141.363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.92545

PM7_Total_Energy_ev -5442.76511

PM7_Electronic_Energy_ev -48054.77925

PM7_Dipole_Debye 32.06021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -4.347

PM7_COSMO_Area_square_ang 496.74

PM7_COSMO_Volue_cubic_ang 565.93

PM7_Electron_Affinity_ev 4.347

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 5.513

PM7_Global_Hardness_ev 2.7565

PM7_Global_Softness_ev 0.36277888626881916

PM7_Chemical_Potential_ev -7.1035

PM7_Electronigativity_ev 7.1035

PM7_Back_Donation_Energy_ev -0.689125

PM7_Electrophilicity_ev 9.152859105750045

OPENEYE_Name [amino-[4-[[4-[(3-chloroacridin-9-yl)amino]phenyl]sulfamoyl]butylamino]methylene]ammonium

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

Canonical_SMILES NC(=[NH2])NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)Cl

InChI 1/C24H25ClN6O2S/c25-16-7-12-20-22(15-16)30-21-6-2-1-5-19(21)23(20)29-17-8-10-18(11-9-17)31-34(32,33)14-4-3-13-28-24(26)27/h1-2,5-12,15,31H,3-4,13-14H2,(H,29,30)(H4,26,27,28)/p+1/fC24H26ClN6O2S/h28-29H,26-27H2/q+1

InChI_3D 1S/C24H26ClN6O2S/c25-16-7-12-20-22(15-16)30-21-6-2-1-5-19(21)23(20)29-17-8-10-18(11-9-17)31-34(32,33)14-4-3-13-28-24(26)27/h1-2,5-12,15,28,31H,3-4,13-14,26-27H2,(H,29,30)

AuxInfo 1/1/N:1,2,21,22,3,5,10,6,7,8,9,4,23,24,11,19,16,17,12,13,14,15,18,20,34,26,27,30,28,25,29,31,32,33/E:(8,9)(10,11)(26,27)(32,33)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s14d15;d20;s20;s16s18;s17;s20s23;;;s24s29d31d32;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;s26;/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;12.5681,1.0385,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;11.7034,.5362,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;6.0813,-1.5062,0;-.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;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;11.2697,.7851,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;11.7048,.0362,0;

Duplicates CHEMBL106513_s0_p7;CHEMBL3273968_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106513_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106513_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106513_s0_p7.sdf

Formula	C₂₄H₂₆ClN₆O₂S
MW	498.02
InChIKey	BRCXKLZYGNNHLH-AXSZXQLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	7.4219
PSA	143.54
MR	141.363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.92545
PM7_Total_Energy_ev	-5442.76511
PM7_Electronic_Energy_ev	-48054.77925
PM7_Dipole_Debye	32.06021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-4.347
PM7_COSMO_Area_square_ang	496.74
PM7_COSMO_Volue_cubic_ang	565.93
PM7_Electron_Affinity_ev	4.347
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	5.513
PM7_Global_Hardness_ev	2.7565
PM7_Global_Softness_ev	0.36277888626881916
PM7_Chemical_Potential_ev	-7.1035
PM7_Electronigativity_ev	7.1035
PM7_Back_Donation_Energy_ev	-0.689125
PM7_Electrophilicity_ev	9.152859105750045
OPENEYE_Name	[amino-[4-[[4-[(3-chloroacridin-9-yl)amino]phenyl]sulfamoyl]butylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)Cl)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)Cl
InChI	1/C24H25ClN6O2S/c25-16-7-12-20-22(15-16)30-21-6-2-1-5-19(21)23(20)29-17-8-10-18(11-9-17)31-34(32,33)14-4-3-13-28-24(26)27/h1-2,5-12,15,31H,3-4,13-14H2,(H,29,30)(H4,26,27,28)/p+1/fC24H26ClN6O2S/h28-29H,26-27H2/q+1
InChI_3D	1S/C24H26ClN6O2S/c25-16-7-12-20-22(15-16)30-21-6-2-1-5-19(21)23(20)29-17-8-10-18(11-9-17)31-34(32,33)14-4-3-13-28-24(26)27/h1-2,5-12,15,28,31H,3-4,13-14,26-27H2,(H,29,30)
AuxInfo	1/1/N:1,2,21,22,3,5,10,6,7,8,9,4,23,24,11,19,16,17,12,13,14,15,18,20,34,26,27,30,28,25,29,31,32,33/E:(8,9)(10,11)(26,27)(32,33)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s14d15;d20;s20;s16s18;s17;s20s23;;;s24s29d31d32;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;s26;/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;12.5681,1.0385,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;11.7034,.5362,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;6.0813,-1.5062,0;-.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;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;11.2697,.7851,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;11.7048,.0362,0;
Duplicates	CHEMBL106513_s0_p7;CHEMBL3273968_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106513_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106513_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106513_s0_p7.sdf