CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104157_s0_p0 (4295)

Formula C₂₆H₃₁N₅O₄S

MW 509.62

InChIKey SVQXGJDWUSQUPO-JGQCZMGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.13

logP 3.2975

PSA 148.2

MR 146.921

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.30371

PM7_Total_Energy_ev -5899.94575

PM7_Electronic_Energy_ev -58896.47394

PM7_Dipole_Debye 10.06236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 456.16

PM7_COSMO_Volue_cubic_ang 610.21

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.2146785624211853

OPENEYE_Name 3-[(2~{S})-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)CCO)Cc4cccc(c4)C(=N)N

Canonical_SMILES OCCN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N

InChI 1/C26H31N5O4S/c27-25(28)22-7-3-4-19(16-22)17-24(26(33)31-12-10-30(11-13-31)14-15-32)29-36(34,35)23-9-8-20-5-1-2-6-21(20)18-23/h1-9,16,18,24,29,32H,10-15,17H2,(H3,27,28)/f/h27H,28H2

InChI_3D 1S/C26H31N5O4S/c27-25(28)22-7-3-4-19(16-22)17-24(26(33)31-12-10-30(11-13-31)14-15-32)29-36(34,35)23-9-8-20-5-1-2-6-21(20)18-23/h1-9,16,18,24,29,32H,10-15,17H2,(H3,27,28)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,5,7,6,9,21,22,19,20,24,25,11,23,10,15,12,13,14,16,26,17,18,27,30,31,29,28,35,32,33,34,36/E:(10,11)(12,13)(27,28)(34,35)/F:m/E:(10,11)(12,13)(34,35)/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;s15;;s24;s18s23;w17;s18s19s20;s21s22s24;s17;s26;d18;;;s25;s16s31d33d34;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;s30;s30;s31;s35;/rC:6.0132,-3.7285,0;5.5101,-4.5993,0;-2.6071,-4.5053,0;5.5107,-2.8633,0;4.5046,-4.6048,0;4.0082,-1.994,0;-3.4717,-4.0028,0;-1.7366,-4.0027,0;3.0033,-1.9921,0;3.0043,-3.7368,0;-2.6041,-2.5002,0;4.5091,-2.8595,0;4.0071,-3.731,0;-3.4746,-3.0028,0;-1.7307,-2.9976,0;2.5014,-2.8636,0;-4.3414,-2.504,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8647,-2.4976,0;.8674,2.5126,0;.8674,3.5126,0;.0014,-1.9976,0;-5.2067,-3.0053,0;.8674,-.4976,0;.8674,1.5126,0;-4.3428,-1.504,0;.5014,-2.8636,0;1.7334,-1.9976,0;1.5014,-3.8636,0;1.5014,-1.8636,0;.8674,4.5126,0;1.5014,-2.8636,0;6.5132,-3.7279,0;5.7613,-5.0316,0;-2.6079,-5.0053,0;5.761,-2.4304,0;4.2545,-5.0378,0;4.2584,-1.561,0;-3.9047,-4.2528,0;-1.3043,-4.254,0;2.7535,-1.559,0;2.7554,-4.1704,0;-2.6056,-2.0002,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;.4344,4.7626,0;

Duplicates CHEMBL104157_s0_p0;CHEMBL104872_s0_p0;CHEMBL107282_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104157_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104157_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104157_s0_p0.sdf

Formula	C₂₆H₃₁N₅O₄S
MW	509.62
InChIKey	SVQXGJDWUSQUPO-JGQCZMGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.13
logP	3.2975
PSA	148.2
MR	146.921
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.30371
PM7_Total_Energy_ev	-5899.94575
PM7_Electronic_Energy_ev	-58896.47394
PM7_Dipole_Debye	10.06236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	456.16
PM7_COSMO_Volue_cubic_ang	610.21
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.2146785624211853
OPENEYE_Name	3-[(2~{S})-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)CCO)Cc4cccc(c4)C(=N)N
Canonical_SMILES	OCCN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
InChI	1/C26H31N5O4S/c27-25(28)22-7-3-4-19(16-22)17-24(26(33)31-12-10-30(11-13-31)14-15-32)29-36(34,35)23-9-8-20-5-1-2-6-21(20)18-23/h1-9,16,18,24,29,32H,10-15,17H2,(H3,27,28)/f/h27H,28H2
InChI_3D	1S/C26H31N5O4S/c27-25(28)22-7-3-4-19(16-22)17-24(26(33)31-12-10-30(11-13-31)14-15-32)29-36(34,35)23-9-8-20-5-1-2-6-21(20)18-23/h1-9,16,18,24,29,32H,10-15,17H2,(H3,27,28)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,5,7,6,9,21,22,19,20,24,25,11,23,10,15,12,13,14,16,26,17,18,27,30,31,29,28,35,32,33,34,36/E:(10,11)(12,13)(27,28)(34,35)/F:m/E:(10,11)(12,13)(34,35)/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;s15;;s24;s18s23;w17;s18s19s20;s21s22s24;s17;s26;d18;;;s25;s16s31d33d34;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;s30;s30;s31;s35;/rC:6.0132,-3.7285,0;5.5101,-4.5993,0;-2.6071,-4.5053,0;5.5107,-2.8633,0;4.5046,-4.6048,0;4.0082,-1.994,0;-3.4717,-4.0028,0;-1.7366,-4.0027,0;3.0033,-1.9921,0;3.0043,-3.7368,0;-2.6041,-2.5002,0;4.5091,-2.8595,0;4.0071,-3.731,0;-3.4746,-3.0028,0;-1.7307,-2.9976,0;2.5014,-2.8636,0;-4.3414,-2.504,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8647,-2.4976,0;.8674,2.5126,0;.8674,3.5126,0;.0014,-1.9976,0;-5.2067,-3.0053,0;.8674,-.4976,0;.8674,1.5126,0;-4.3428,-1.504,0;.5014,-2.8636,0;1.7334,-1.9976,0;1.5014,-3.8636,0;1.5014,-1.8636,0;.8674,4.5126,0;1.5014,-2.8636,0;6.5132,-3.7279,0;5.7613,-5.0316,0;-2.6079,-5.0053,0;5.761,-2.4304,0;4.2545,-5.0378,0;4.2584,-1.561,0;-3.9047,-4.2528,0;-1.3043,-4.254,0;2.7535,-1.559,0;2.7554,-4.1704,0;-2.6056,-2.0002,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;.4344,4.7626,0;
Duplicates	CHEMBL104157_s0_p0;CHEMBL104872_s0_p0;CHEMBL107282_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104157_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104157_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104157_s0_p0.sdf