CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106567_m2_s0_p7 (6939)

Formula C₂₄H₂₉N₄O₃S

MW 453.58

InChIKey SCLVSSMQENKMDJ-MDIQGVPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 5.5119

PSA 144.05

MR 129.376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.01321

PM7_Total_Energy_ev -5140.63386

PM7_Electronic_Energy_ev -49870.00441

PM7_Dipole_Debye 10.89998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 411.46

PM7_COSMO_Volue_cubic_ang 546.37

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -7.4295

PM7_Electronigativity_ev 7.4295

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 7.693027212543554

OPENEYE_Name [amino-[3-[2-hydroxyethyl-[3-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)CCCN(c3cccc(c3)C(=[NH2+])N)CCO)S(=O)(=O)N

Canonical_SMILES OCCN(c1cccc(c1)C(=[NH2])N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C24H28N4O3S/c25-24(26)20-6-3-7-21(17-20)28(15-16-29)14-4-5-18-10-12-19(13-11-18)22-8-1-2-9-23(22)32(27,30)31/h1-3,6-13,17,29H,4-5,14-16H2,(H3,25,26)(H2,27,30,31)/p+1/fC24H29N4O3S/h25-27H2/q+1

InChI_3D 1S/C24H29N4O3S/c25-24(26)20-6-3-7-21(17-20)28(15-16-29)14-4-5-18-10-12-19(13-11-18)22-8-1-2-9-23(22)32(27,30)31/h1-3,6-13,17,29H,4-5,14-16,25-26H2,(H2,27,30,31)

AuxInfo 1/1/N:1,2,3,21,20,7,10,4,11,8,9,5,6,22,23,24,12,16,13,15,17,14,18,19,25,26,27,28,31,29,30,32/E:(10,11)(12,13)(25,26)(30,31)/F:m/E:m/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;s16;s20;s21;;s23;d19;s19;;s17s22s23;;;s24;s18s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s31;s25;/rC:;-.8675,.4975,0;9.3362,3.3502,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;10.2023,3.8502,0;3.2577,3.8733,0;4.1207,2.3682,0;8.4671,3.8554,0;-.8675,1.5027,0;9.3391,5.3553,0;2.3856,2.3732,0;.8675,1.5027,0;10.2081,4.8502,0;4.1296,3.3733,0;8.4642,4.8605,0;0,2.0104,0;11.0763,5.3464,0;4.9971,3.8707,0;5.8646,4.3682,0;6.7321,4.8656,0;7.6026,6.363,0;7.6055,7.363,0;11.9401,4.8426,0;11.0807,6.3464,0;0,4.0104,0;7.5996,5.3631,0;-1,3.0104,0;1,3.0104,0;7.6085,8.363,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;9.3354,2.8502,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;10.6345,3.5989,0;3.2577,4.3733,0;4.5523,2.1156,0;8.0341,3.6054,0;-1.3012,1.7514,0;9.342,5.8553,0;4.7484,4.3045,0;5.2459,3.437,0;5.6159,4.8019,0;6.1133,3.9344,0;6.4834,5.2994,0;6.9808,4.4319,0;8.1026,6.3616,0;7.1026,6.3645,0;7.1055,7.3645,0;8.1055,7.3616,0;12.3742,5.0907,0;10.6488,6.5983,0;11.5148,6.5944,0;-.433,4.2604,0;.433,4.2604,0;7.1762,8.6143,0;11.9379,4.3426,0;

Duplicates CHEMBL106567_m2_s0_p7;CHEMBL1179964_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106567_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106567_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106567_m2_s0_p7.sdf

Formula	C₂₄H₂₉N₄O₃S
MW	453.58
InChIKey	SCLVSSMQENKMDJ-MDIQGVPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	5.5119
PSA	144.05
MR	129.376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.01321
PM7_Total_Energy_ev	-5140.63386
PM7_Electronic_Energy_ev	-49870.00441
PM7_Dipole_Debye	10.89998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	411.46
PM7_COSMO_Volue_cubic_ang	546.37
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-7.4295
PM7_Electronigativity_ev	7.4295
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	7.693027212543554
OPENEYE_Name	[amino-[3-[2-hydroxyethyl-[3-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)CCCN(c3cccc(c3)C(=[NH2+])N)CCO)S(=O)(=O)N
Canonical_SMILES	OCCN(c1cccc(c1)C(=[NH2])N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C24H28N4O3S/c25-24(26)20-6-3-7-21(17-20)28(15-16-29)14-4-5-18-10-12-19(13-11-18)22-8-1-2-9-23(22)32(27,30)31/h1-3,6-13,17,29H,4-5,14-16H2,(H3,25,26)(H2,27,30,31)/p+1/fC24H29N4O3S/h25-27H2/q+1
InChI_3D	1S/C24H29N4O3S/c25-24(26)20-6-3-7-21(17-20)28(15-16-29)14-4-5-18-10-12-19(13-11-18)22-8-1-2-9-23(22)32(27,30)31/h1-3,6-13,17,29H,4-5,14-16,25-26H2,(H2,27,30,31)
AuxInfo	1/1/N:1,2,3,21,20,7,10,4,11,8,9,5,6,22,23,24,12,16,13,15,17,14,18,19,25,26,27,28,31,29,30,32/E:(10,11)(12,13)(25,26)(30,31)/F:m/E:m/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;s16;s20;s21;;s23;d19;s19;;s17s22s23;;;s24;s18s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s31;s25;/rC:;-.8675,.4975,0;9.3362,3.3502,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;10.2023,3.8502,0;3.2577,3.8733,0;4.1207,2.3682,0;8.4671,3.8554,0;-.8675,1.5027,0;9.3391,5.3553,0;2.3856,2.3732,0;.8675,1.5027,0;10.2081,4.8502,0;4.1296,3.3733,0;8.4642,4.8605,0;0,2.0104,0;11.0763,5.3464,0;4.9971,3.8707,0;5.8646,4.3682,0;6.7321,4.8656,0;7.6026,6.363,0;7.6055,7.363,0;11.9401,4.8426,0;11.0807,6.3464,0;0,4.0104,0;7.5996,5.3631,0;-1,3.0104,0;1,3.0104,0;7.6085,8.363,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;9.3354,2.8502,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;10.6345,3.5989,0;3.2577,4.3733,0;4.5523,2.1156,0;8.0341,3.6054,0;-1.3012,1.7514,0;9.342,5.8553,0;4.7484,4.3045,0;5.2459,3.437,0;5.6159,4.8019,0;6.1133,3.9344,0;6.4834,5.2994,0;6.9808,4.4319,0;8.1026,6.3616,0;7.1026,6.3645,0;7.1055,7.3645,0;8.1055,7.3616,0;12.3742,5.0907,0;10.6488,6.5983,0;11.5148,6.5944,0;-.433,4.2604,0;.433,4.2604,0;7.1762,8.6143,0;11.9379,4.3426,0;
Duplicates	CHEMBL106567_m2_s0_p7;CHEMBL1179964_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106567_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106567_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106567_m2_s0_p7.sdf