CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107627_s0_p0 (8150)

Formula C₂₇H₃₂N₆O₄S

MW 536.65

InChIKey AMRRXWBRMUATPJ-MHZNMDLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.53

logP 3.9868

PSA 148.28

MR 154.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.98726

PM7_Total_Energy_ev -6222.82821

PM7_Electronic_Energy_ev -63789.05436

PM7_Dipole_Debye 10.20589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 472.73

PM7_COSMO_Volue_cubic_ang 635.48

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.2203906764631367

OPENEYE_Name 4-[(2~{R})-3-(3-carbamimidoylphenyl)-2-(2-naphthylsulfonylamino)propanoyl]-~{N},~{N}-dimethyl-piperazine-1-carboxamide

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

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

InChI 1/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)/f/h28H,29H2

InChI_3D 1S/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)/t24-/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,8,4,5,7,6,9,20,21,22,23,11,26,10,15,12,13,14,16,27,17,18,19,28,31,32,33,29,30,34,35,36,37,38/E:(1,2)(12,13)(14,15)(28,29)(36,37)/F:m/E:(1,2)(12,13)(14,15)(36,37)/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;;s20;s21;;;s15;s18s26;w17;s18s20s21;s19s22s23;s17;s27;s19s24s25;d18;d19;;;s16s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;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;.8674,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,3.2626,0;1.7334,4.7626,0;-.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;1.7334,3.7626,0;1.7334,-1.9976,0;.0014,3.7626,0;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;2.3495,2.8296,0;2.8495,3.6956,0;3.0325,3.0126,0;2.2334,4.7626,0;1.2334,4.7626,0;1.7334,5.2626,0;-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 CHEMBL107627_s0_p0;CHEMBL262805_s0_p0;CHEMBL318352_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107627_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107627_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107627_s0_p0.sdf

Formula	C₂₇H₃₂N₆O₄S
MW	536.65
InChIKey	AMRRXWBRMUATPJ-MHZNMDLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.53
logP	3.9868
PSA	148.28
MR	154.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.98726
PM7_Total_Energy_ev	-6222.82821
PM7_Electronic_Energy_ev	-63789.05436
PM7_Dipole_Debye	10.20589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	472.73
PM7_COSMO_Volue_cubic_ang	635.48
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.2203906764631367
OPENEYE_Name	4-[(2~{R})-3-(3-carbamimidoylphenyl)-2-(2-naphthylsulfonylamino)propanoyl]-~{N},~{N}-dimethyl-piperazine-1-carboxamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C(=O)N(C)C)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)N(C)C
InChI	1/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)/f/h28H,29H2
InChI_3D	1S/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)/t24-/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,8,4,5,7,6,9,20,21,22,23,11,26,10,15,12,13,14,16,27,17,18,19,28,31,32,33,29,30,34,35,36,37,38/E:(1,2)(12,13)(14,15)(28,29)(36,37)/F:m/E:(1,2)(12,13)(14,15)(36,37)/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;;s20;s21;;;s15;s18s26;w17;s18s20s21;s19s22s23;s17;s27;s19s24s25;d18;d19;;;s16s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;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;.8674,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,3.2626,0;1.7334,4.7626,0;-.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;1.7334,3.7626,0;1.7334,-1.9976,0;.0014,3.7626,0;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;2.3495,2.8296,0;2.8495,3.6956,0;3.0325,3.0126,0;2.2334,4.7626,0;1.2334,4.7626,0;1.7334,5.2626,0;-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	CHEMBL107627_s0_p0;CHEMBL262805_s0_p0;CHEMBL318352_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107627_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107627_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107627_s0_p0.sdf