CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107429_s0_p0 (7929)

Formula C₂₅H₂₉N₅O₃S

MW 479.6

InChIKey NRTKDGANVXKTQD-ITQUXBLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

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 1.12

logP 3.935

PSA 127.97

MR 140.952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.02644

PM7_Total_Energy_ev -5454.86918

PM7_Electronic_Energy_ev -53768.08421

PM7_Dipole_Debye 7.89987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 425.63

PM7_COSMO_Volue_cubic_ang 574.19

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.187885349716446

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

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

Canonical_SMILES CN1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N

InChI 1/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/f/h26H,27H2

InChI_3D 1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/s1

AuxInfo 1/1/N:23,1,2,3,8,4,5,7,6,9,21,22,19,20,11,24,10,15,12,13,14,16,25,17,18,26,29,30,28,27,31,32,33,34/E:(11,12)(13,14)(26,27)(32,33)/F:m/E:(11,12)(13,14)(32,33)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s18s24;w17;s18s19s20;s21s22s23;s17;s25;d18;;;s16s30d32d33;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;s26;s29;s29;s30;/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;.8674,2.5126,0;-.8647,-2.4976,0;.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;1.5014,-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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;

Duplicates CHEMBL107429_s0_p0;CHEMBL107911_s0_p0;CHEMBL320512_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107429_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107429_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107429_s0_p0.sdf

Formula	C₂₅H₂₉N₅O₃S
MW	479.6
InChIKey	NRTKDGANVXKTQD-ITQUXBLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
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	1.12
logP	3.935
PSA	127.97
MR	140.952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.02644
PM7_Total_Energy_ev	-5454.86918
PM7_Electronic_Energy_ev	-53768.08421
PM7_Dipole_Debye	7.89987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	425.63
PM7_COSMO_Volue_cubic_ang	574.19
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.187885349716446
OPENEYE_Name	3-[(2~{R})-3-(4-methylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C)Cc4cccc(c4)C(=N)N
Canonical_SMILES	CN1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
InChI	1/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/f/h26H,27H2
InChI_3D	1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/s1
AuxInfo	1/1/N:23,1,2,3,8,4,5,7,6,9,21,22,19,20,11,24,10,15,12,13,14,16,25,17,18,26,29,30,28,27,31,32,33,34/E:(11,12)(13,14)(26,27)(32,33)/F:m/E:(11,12)(13,14)(32,33)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s18s24;w17;s18s19s20;s21s22s23;s17;s25;d18;;;s16s30d32d33;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;s26;s29;s29;s30;/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;.8674,2.5126,0;-.8647,-2.4976,0;.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;1.5014,-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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;
Duplicates	CHEMBL107429_s0_p0;CHEMBL107911_s0_p0;CHEMBL320512_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107429_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107429_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107429_s0_p0.sdf