CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107132_s0_p0 (7582)

Formula C₂₇H₃₃N₅O₅S₂

MW 571.71

InChIKey WZRVKMMDDNEWAV-MHZNMDLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.33

logP 5.1258

PSA 170.49

MR 159.53

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.79591

PM7_Total_Energy_ev -6522.10735

PM7_Electronic_Energy_ev -66772.94056

PM7_Dipole_Debye 10.85912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 498.27

PM7_COSMO_Volue_cubic_ang 661.77

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.2932830307614727

OPENEYE_Name 3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propyl]benzamidine

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

Canonical_SMILES CCCS(=O)(=O)N1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N

InChI 1/C27H33N5O5S2/c1-2-16-38(34,35)32-14-12-31(13-15-32)27(33)25(18-20-6-5-9-23(17-20)26(28)29)30-39(36,37)24-11-10-21-7-3-4-8-22(21)19-24/h3-11,17,19,25,30H,2,12-16,18H2,1H3,(H3,28,29)/f/h28H,29H2

InChI_3D 1S/C27H33N5O5S2/c1-2-16-38(34,35)32-14-12-31(13-15-32)27(33)25(18-20-6-5-9-23(17-20)26(28)29)30-39(36,37)24-11-10-21-7-3-4-8-22(21)19-24/h3-11,17,19,25,30H,2,12-16,18H2,1H3,(H3,28,29)/t25-/m1/s1

AuxInfo 1/1/N:23,25,1,2,3,8,4,5,7,6,9,19,20,21,22,26,11,24,10,15,12,13,14,16,27,17,18,28,31,32,29,30,33,36,37,34,35,39,38/E:(12,13)(14,15)(28,29)(34,35)(36,37)/F:m/E:(12,13)(14,15)(34,35)(36,37)/CRV:38.6,39.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s23;s25;s18s24;w17;s18s19s20;s21s22;s17;s27;d18;;;;;s16s32d34d35;s26s30d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;/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;.8674,5.5126,0;-.8647,-2.4976,0;.8674,4.5126,0;.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;1.8674,2.5126,0;-.1326,2.5126,0;1.5014,-2.8636,0;.8674,2.5126,0;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;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.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;

Duplicates CHEMBL107132_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107132_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107132_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107132_s0_p0.sdf

Formula	C₂₇H₃₃N₅O₅S₂
MW	571.71
InChIKey	WZRVKMMDDNEWAV-MHZNMDLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.33
logP	5.1258
PSA	170.49
MR	159.53
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.79591
PM7_Total_Energy_ev	-6522.10735
PM7_Electronic_Energy_ev	-66772.94056
PM7_Dipole_Debye	10.85912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	498.27
PM7_COSMO_Volue_cubic_ang	661.77
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.2932830307614727
OPENEYE_Name	3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)CCC)Cc4cccc(c4)C(=N)N
Canonical_SMILES	CCCS(=O)(=O)N1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
InChI	1/C27H33N5O5S2/c1-2-16-38(34,35)32-14-12-31(13-15-32)27(33)25(18-20-6-5-9-23(17-20)26(28)29)30-39(36,37)24-11-10-21-7-3-4-8-22(21)19-24/h3-11,17,19,25,30H,2,12-16,18H2,1H3,(H3,28,29)/f/h28H,29H2
InChI_3D	1S/C27H33N5O5S2/c1-2-16-38(34,35)32-14-12-31(13-15-32)27(33)25(18-20-6-5-9-23(17-20)26(28)29)30-39(36,37)24-11-10-21-7-3-4-8-22(21)19-24/h3-11,17,19,25,30H,2,12-16,18H2,1H3,(H3,28,29)/t25-/m1/s1
AuxInfo	1/1/N:23,25,1,2,3,8,4,5,7,6,9,19,20,21,22,26,11,24,10,15,12,13,14,16,27,17,18,28,31,32,29,30,33,36,37,34,35,39,38/E:(12,13)(14,15)(28,29)(34,35)(36,37)/F:m/E:(12,13)(14,15)(34,35)(36,37)/CRV:38.6,39.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s23;s25;s18s24;w17;s18s19s20;s21s22;s17;s27;d18;;;;;s16s32d34d35;s26s30d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;/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;.8674,5.5126,0;-.8647,-2.4976,0;.8674,4.5126,0;.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;1.8674,2.5126,0;-.1326,2.5126,0;1.5014,-2.8636,0;.8674,2.5126,0;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;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.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;
Duplicates	CHEMBL107132_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107132_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107132_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107132_s0_p0.sdf