CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107210_s0_p0 (7672)

Formula C₂₄H₂₆N₄O₄S

MW 466.55

InChIKey SKPPMQNXDZMEAM-QJLSXHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 4.0819

PSA 133.96

MR 130.419

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.93695

PM7_Total_Energy_ev -5400.61406

PM7_Electronic_Energy_ev -51457.50308

PM7_Dipole_Debye 7.1593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 403.61

PM7_COSMO_Volue_cubic_ang 547.59

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.239841189815982

OPENEYE_Name 3-[(2~{R})-3-morpholino-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCOCC3)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCOCC1

InChI 1/C24H26N4O4S/c25-23(26)20-7-3-4-17(14-20)15-22(24(29)28-10-12-32-13-11-28)27-33(30,31)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27H,10-13,15H2,(H3,25,26)/f/h25H,26H2

InChI_3D 1S/C24H26N4O4S/c25-23(26)20-7-3-4-17(14-20)15-22(24(29)28-10-12-32-13-11-28)27-33(30,31)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27H,10-13,15H2,(H3,25,26)/t22-/m1/s1

AuxInfo 1/1/N:1,2,3,8,4,5,7,6,9,19,20,21,22,11,23,10,15,12,13,14,16,24,17,18,25,27,28,26,29,30,31,32,33/E:(10,11)(12,13)(25,26)(30,31)/F:m/E:(10,11)(12,13)(30,31)/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;s15;s18s23;w17;s18s19s20;s17;s24;d18;;;s21s22;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:6.0133,-3.7284,0;5.5102,-4.5992,0;-3.4745,-3.0027,0;5.5108,-2.8632,0;4.5047,-4.6047,0;4.0083,-1.9939,0;-3.4716,-4.0027,0;-2.604,-2.5001,0;3.0034,-1.992,0;3.0044,-3.7367,0;-1.7365,-4.0026,0;4.5092,-2.8594,0;4.0072,-3.7309,0;-2.607,-4.5052,0;-1.7306,-2.9975,0;2.5015,-2.8635,0;-2.6085,-5.5052,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8645,-2.4975,0;.0015,-1.9975,0;-3.4752,-6.004,0;.8675,-.4975,0;-1.7432,-6.0065,0;.5015,-2.8635,0;1.7335,-1.9975,0;1.5015,-3.8635,0;1.5015,-1.8635,0;.8675,1.5129,0;1.5015,-2.8635,0;6.5133,-3.7278,0;5.7614,-5.0315,0;-3.9079,-2.7533,0;5.7611,-2.4303,0;4.2546,-5.0377,0;4.2585,-1.5609,0;-3.9046,-4.2527,0;-2.6055,-2.0001,0;2.7536,-1.5589,0;2.7555,-4.1703,0;-1.3042,-4.2539,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;-.2485,-1.5645,0;-3.476,-6.504,0;-1.3098,-5.7571,0;-1.7439,-6.5065,0;.2515,-3.2965,0;

Duplicates CHEMBL107210_s0_p0;CHEMBL142447_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107210_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107210_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107210_s0_p0.sdf

Formula	C₂₄H₂₆N₄O₄S
MW	466.55
InChIKey	SKPPMQNXDZMEAM-QJLSXHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	4.0819
PSA	133.96
MR	130.419
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.93695
PM7_Total_Energy_ev	-5400.61406
PM7_Electronic_Energy_ev	-51457.50308
PM7_Dipole_Debye	7.1593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	403.61
PM7_COSMO_Volue_cubic_ang	547.59
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.239841189815982
OPENEYE_Name	3-[(2~{R})-3-morpholino-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCOCC3)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCOCC1
InChI	1/C24H26N4O4S/c25-23(26)20-7-3-4-17(14-20)15-22(24(29)28-10-12-32-13-11-28)27-33(30,31)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27H,10-13,15H2,(H3,25,26)/f/h25H,26H2
InChI_3D	1S/C24H26N4O4S/c25-23(26)20-7-3-4-17(14-20)15-22(24(29)28-10-12-32-13-11-28)27-33(30,31)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27H,10-13,15H2,(H3,25,26)/t22-/m1/s1
AuxInfo	1/1/N:1,2,3,8,4,5,7,6,9,19,20,21,22,11,23,10,15,12,13,14,16,24,17,18,25,27,28,26,29,30,31,32,33/E:(10,11)(12,13)(25,26)(30,31)/F:m/E:(10,11)(12,13)(30,31)/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;s15;s18s23;w17;s18s19s20;s17;s24;d18;;;s21s22;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:6.0133,-3.7284,0;5.5102,-4.5992,0;-3.4745,-3.0027,0;5.5108,-2.8632,0;4.5047,-4.6047,0;4.0083,-1.9939,0;-3.4716,-4.0027,0;-2.604,-2.5001,0;3.0034,-1.992,0;3.0044,-3.7367,0;-1.7365,-4.0026,0;4.5092,-2.8594,0;4.0072,-3.7309,0;-2.607,-4.5052,0;-1.7306,-2.9975,0;2.5015,-2.8635,0;-2.6085,-5.5052,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8645,-2.4975,0;.0015,-1.9975,0;-3.4752,-6.004,0;.8675,-.4975,0;-1.7432,-6.0065,0;.5015,-2.8635,0;1.7335,-1.9975,0;1.5015,-3.8635,0;1.5015,-1.8635,0;.8675,1.5129,0;1.5015,-2.8635,0;6.5133,-3.7278,0;5.7614,-5.0315,0;-3.9079,-2.7533,0;5.7611,-2.4303,0;4.2546,-5.0377,0;4.2585,-1.5609,0;-3.9046,-4.2527,0;-2.6055,-2.0001,0;2.7536,-1.5589,0;2.7555,-4.1703,0;-1.3042,-4.2539,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;-.2485,-1.5645,0;-3.476,-6.504,0;-1.3098,-5.7571,0;-1.7439,-6.5065,0;.2515,-3.2965,0;
Duplicates	CHEMBL107210_s0_p0;CHEMBL142447_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107210_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107210_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107210_s0_p0.sdf