CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107592_s0_p0 (8104)

Formula C₂₆H₃₀N₄O₃S

MW 478.61

InChIKey VIQGIWIWABCQHU-JGQCZMGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 5.6257

PSA 124.73

MR 138.948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.13276

PM7_Total_Energy_ev -5405.56792

PM7_Electronic_Energy_ev -54042.694

PM7_Dipole_Debye 6.37014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 422.06

PM7_COSMO_Volue_cubic_ang 583.56

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.1876532644315603

OPENEYE_Name 3-[(2~{R})-3-(azepan-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCCC3)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCCCC1

InChI 1/C26H30N4O3S/c27-25(28)22-11-7-8-19(16-22)17-24(26(31)30-14-5-1-2-6-15-30)29-34(32,33)23-13-12-20-9-3-4-10-21(20)18-23/h3-4,7-13,16,18,24,29H,1-2,5-6,14-15,17H2,(H3,27,28)/f/h27H,28H2

InChI_3D 1S/C26H30N4O3S/c27-25(28)22-11-7-8-19(16-22)17-24(26(31)30-14-5-1-2-6-15-30)29-34(32,33)23-13-12-20-9-3-4-10-21(20)18-23/h3-4,7-13,16,18,24,29H,1-2,5-6,14-15,17H2,(H3,27,28)/t24-/m1/s1

AuxInfo 1/1/N:19,20,1,2,21,22,3,8,4,5,7,6,9,23,24,11,25,10,15,12,13,14,16,26,17,18,27,29,30,28,31,32,33,34/E:(1,2)(5,6)(14,15)(27,28)(32,33)/F:m/E:(1,2)(5,6)(14,15)(32,33)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s22;s15;s18s25;w17;s18s23s24;s17;s26;d18;;;s16s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;/rC:-4.5858,5.4849,0;-4.0726,6.3498,0;4.8929,4.6481,0;-4.0935,4.6139,0;-3.0671,6.3435,0;-2.6012,3.727,0;4.9017,5.6481,0;4.0165,4.1558,0;-1.5965,3.7135,0;-1.577,5.458,0;3.1667,5.6684,0;-3.092,4.5984,0;-2.5798,5.4639,0;4.043,6.1608,0;3.149,4.6634,0;-1.0843,4.579,0;4.0562,7.1607,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;2.2772,4.1736,0;1.4053,3.6838,0;4.9287,7.6492,0;.5218,2.194,0;3.1968,7.672,0;.9155,4.5556,0;-.3266,3.704,0;-.0727,5.5672,0;-.0961,3.5674,0;-.0844,4.5673,0;-5.0858,5.4902,0;-4.3186,6.785,0;5.3233,4.3937,0;-4.3488,4.184,0;-2.8119,6.7735,0;-2.8565,3.2971,0;5.3376,5.893,0;4.0121,3.6558,0;-1.3517,3.2775,0;-1.323,5.8887,0;2.7374,5.9247,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;2.5221,3.7377,0;2.0322,4.6095,0;1.6502,3.2478,0;4.9353,8.1492,0;2.7606,7.4277,0;3.2034,8.172,0;1.1706,4.9856,0;

Duplicates CHEMBL107592_s0_p0;CHEMBL145630_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107592_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107592_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107592_s0_p0.sdf

Formula	C₂₆H₃₀N₄O₃S
MW	478.61
InChIKey	VIQGIWIWABCQHU-JGQCZMGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	5.6257
PSA	124.73
MR	138.948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.13276
PM7_Total_Energy_ev	-5405.56792
PM7_Electronic_Energy_ev	-54042.694
PM7_Dipole_Debye	6.37014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	422.06
PM7_COSMO_Volue_cubic_ang	583.56
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.1876532644315603
OPENEYE_Name	3-[(2~{R})-3-(azepan-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCCC3)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCCCC1
InChI	1/C26H30N4O3S/c27-25(28)22-11-7-8-19(16-22)17-24(26(31)30-14-5-1-2-6-15-30)29-34(32,33)23-13-12-20-9-3-4-10-21(20)18-23/h3-4,7-13,16,18,24,29H,1-2,5-6,14-15,17H2,(H3,27,28)/f/h27H,28H2
InChI_3D	1S/C26H30N4O3S/c27-25(28)22-11-7-8-19(16-22)17-24(26(31)30-14-5-1-2-6-15-30)29-34(32,33)23-13-12-20-9-3-4-10-21(20)18-23/h3-4,7-13,16,18,24,29H,1-2,5-6,14-15,17H2,(H3,27,28)/t24-/m1/s1
AuxInfo	1/1/N:19,20,1,2,21,22,3,8,4,5,7,6,9,23,24,11,25,10,15,12,13,14,16,26,17,18,27,29,30,28,31,32,33,34/E:(1,2)(5,6)(14,15)(27,28)(32,33)/F:m/E:(1,2)(5,6)(14,15)(32,33)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s22;s15;s18s25;w17;s18s23s24;s17;s26;d18;;;s16s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;/rC:-4.5858,5.4849,0;-4.0726,6.3498,0;4.8929,4.6481,0;-4.0935,4.6139,0;-3.0671,6.3435,0;-2.6012,3.727,0;4.9017,5.6481,0;4.0165,4.1558,0;-1.5965,3.7135,0;-1.577,5.458,0;3.1667,5.6684,0;-3.092,4.5984,0;-2.5798,5.4639,0;4.043,6.1608,0;3.149,4.6634,0;-1.0843,4.579,0;4.0562,7.1607,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;2.2772,4.1736,0;1.4053,3.6838,0;4.9287,7.6492,0;.5218,2.194,0;3.1968,7.672,0;.9155,4.5556,0;-.3266,3.704,0;-.0727,5.5672,0;-.0961,3.5674,0;-.0844,4.5673,0;-5.0858,5.4902,0;-4.3186,6.785,0;5.3233,4.3937,0;-4.3488,4.184,0;-2.8119,6.7735,0;-2.8565,3.2971,0;5.3376,5.893,0;4.0121,3.6558,0;-1.3517,3.2775,0;-1.323,5.8887,0;2.7374,5.9247,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;2.5221,3.7377,0;2.0322,4.6095,0;1.6502,3.2478,0;4.9353,8.1492,0;2.7606,7.4277,0;3.2034,8.172,0;1.1706,4.9856,0;
Duplicates	CHEMBL107592_s0_p0;CHEMBL145630_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107592_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107592_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107592_s0_p0.sdf