CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106730_s0_p7 (7134)

Formula C₂₄H₂₇N₆O₂S

MW 463.58

InChIKey OGFZYHVWNMQNBT-MEHOFWILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

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 2.16

logP 6.7685

PSA 143.54

MR 136.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.43906

PM7_Total_Energy_ev -5189.22676

PM7_Electronic_Energy_ev -45132.28511

PM7_Dipole_Debye 37.28455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -4.349

PM7_COSMO_Area_square_ang 479.13

PM7_COSMO_Volue_cubic_ang 542.5

PM7_Electron_Affinity_ev 4.349

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 5.275

PM7_Global_Hardness_ev 2.6375

PM7_Global_Softness_ev 0.3791469194312796

PM7_Chemical_Potential_ev -6.9865

PM7_Electronigativity_ev 6.9865

PM7_Back_Donation_Energy_ev -0.659375

PM7_Electrophilicity_ev 9.253304691943129

OPENEYE_Name [[4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]butylamino]-amino-methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H26N6O2S/c25-24(26)27-15-5-6-16-33(31,32)30-18-13-11-17(12-14-18)28-23-19-7-1-3-9-21(19)29-22-10-4-2-8-20(22)23/h1-4,7-14,30H,5-6,15-16H2,(H,28,29)(H4,25,26,27)/p+1/fC24H27N6O2S/h27-28H,25-26H2/q+1

InChI_3D 1S/C24H27N6O2S/c25-24(26)27-15-5-6-16-33(31,32)30-18-13-11-17(12-14-18)28-23-19-7-1-3-9-21(19)29-22-10-4-2-8-20(22)23/h1-4,7-14,27,30H,5-6,15-16,25-26H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,4,21,22,5,6,7,8,9,10,11,12,23,24,17,18,13,14,15,16,19,20,26,27,30,28,25,29,31,32,33/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(25,26)(31,32)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s21;s22;s15d16;d20;s20;s17s19;s18;s20s23;;;s24s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;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;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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 CHEMBL106730_s0_p7;CHEMBL3273967_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106730_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106730_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106730_s0_p7.sdf

Formula	C₂₄H₂₇N₆O₂S
MW	463.58
InChIKey	OGFZYHVWNMQNBT-MEHOFWILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
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	2.16
logP	6.7685
PSA	143.54
MR	136.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.43906
PM7_Total_Energy_ev	-5189.22676
PM7_Electronic_Energy_ev	-45132.28511
PM7_Dipole_Debye	37.28455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-4.349
PM7_COSMO_Area_square_ang	479.13
PM7_COSMO_Volue_cubic_ang	542.5
PM7_Electron_Affinity_ev	4.349
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	5.275
PM7_Global_Hardness_ev	2.6375
PM7_Global_Softness_ev	0.3791469194312796
PM7_Chemical_Potential_ev	-6.9865
PM7_Electronigativity_ev	6.9865
PM7_Back_Donation_Energy_ev	-0.659375
PM7_Electrophilicity_ev	9.253304691943129
OPENEYE_Name	[[4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]butylamino]-amino-methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H26N6O2S/c25-24(26)27-15-5-6-16-33(31,32)30-18-13-11-17(12-14-18)28-23-19-7-1-3-9-21(19)29-22-10-4-2-8-20(22)23/h1-4,7-14,30H,5-6,15-16H2,(H,28,29)(H4,25,26,27)/p+1/fC24H27N6O2S/h27-28H,25-26H2/q+1
InChI_3D	1S/C24H27N6O2S/c25-24(26)27-15-5-6-16-33(31,32)30-18-13-11-17(12-14-18)28-23-19-7-1-3-9-21(19)29-22-10-4-2-8-20(22)23/h1-4,7-14,27,30H,5-6,15-16,25-26H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,4,21,22,5,6,7,8,9,10,11,12,23,24,17,18,13,14,15,16,19,20,26,27,30,28,25,29,31,32,33/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(25,26)(31,32)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s21;s22;s15d16;d20;s20;s17s19;s18;s20s23;;;s24s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;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;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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	CHEMBL106730_s0_p7;CHEMBL3273967_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106730_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106730_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106730_s0_p7.sdf