CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107522_s0_p0 (8036)

Formula C₂₉H₃₆N₆O₄S

MW 564.7

InChIKey WYBWZWVZMRRJKT-UWUUZOGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

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 1.32

logP 4.767

PSA 148.28

MR 163.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.49419

PM7_Total_Energy_ev -6522.84976

PM7_Electronic_Energy_ev -69444.71088

PM7_Dipole_Debye 10.0059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 505.35

PM7_COSMO_Volue_cubic_ang 684

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.20740725704136

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

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

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

InChI 1/C29H36N6O4S/c1-3-33(4-2)29(37)35-16-14-34(15-17-35)28(36)26(19-21-8-7-11-24(18-21)27(30)31)32-40(38,39)25-13-12-22-9-5-6-10-23(22)20-25/h5-13,18,20,26,32H,3-4,14-17,19H2,1-2H3,(H3,30,31)/f/h30H,31H2

InChI_3D 1S/C29H36N6O4S/c1-3-33(4-2)29(37)35-16-14-34(15-17-35)28(36)26(19-21-8-7-11-24(18-21)27(30)31)32-40(38,39)25-13-12-22-9-5-6-10-23(22)20-25/h5-13,18,20,26,32H,3-4,14-17,19H2,1-2H3,(H3,30,31)/t26-/m1/s1

AuxInfo 1/1/N:24,25,27,28,1,2,3,8,4,5,7,6,9,20,21,22,23,11,26,10,15,12,13,14,16,29,17,18,19,30,33,34,35,31,32,36,37,38,39,40/E:(1,2)(3,4)(14,15)(16,17)(30,31)(38,39)/F:m/E:(1,2)(3,4)(14,15)(16,17)(38,39)/CRV:40.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;;s20;s21;;;s15;s24;s25;s18s26;w17;s18s20s21;s19s22s23;s17;s29;s19s27s28;d18;d19;;;s16s34d38d39;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;s27;s28;s28;s29;s30;s33;s33;s34;/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;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,5.0126,0;3.4655,2.0126,0;-.8647,-2.4976,0;1.7334,4.0126,0;2.5995,2.5126,0;.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;1.7334,3.0126,0;1.7334,-1.9976,0;.0014,3.0126,0;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;1.2334,5.0126,0;2.2334,5.0126,0;1.7334,5.5126,0;3.2155,1.5796,0;3.7155,2.4456,0;3.8985,1.7626,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;2.2334,4.0126,0;1.2334,4.0126,0;2.3495,2.0796,0;2.8495,2.9456,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;

Duplicates CHEMBL107522_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107522_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107522_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107522_s0_p0.sdf

Formula	C₂₉H₃₆N₆O₄S
MW	564.7
InChIKey	WYBWZWVZMRRJKT-UWUUZOGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
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	1.32
logP	4.767
PSA	148.28
MR	163.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.49419
PM7_Total_Energy_ev	-6522.84976
PM7_Electronic_Energy_ev	-69444.71088
PM7_Dipole_Debye	10.0059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	505.35
PM7_COSMO_Volue_cubic_ang	684
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.20740725704136
OPENEYE_Name	4-[(2~{R})-3-(3-carbamimidoylphenyl)-2-(2-naphthylsulfonylamino)propanoyl]-~{N},~{N}-diethyl-piperazine-1-carboxamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C(=O)N(CC)CC)Cc4cccc(c4)C(=N)N
Canonical_SMILES	CCN(C(=O)N1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)CC
InChI	1/C29H36N6O4S/c1-3-33(4-2)29(37)35-16-14-34(15-17-35)28(36)26(19-21-8-7-11-24(18-21)27(30)31)32-40(38,39)25-13-12-22-9-5-6-10-23(22)20-25/h5-13,18,20,26,32H,3-4,14-17,19H2,1-2H3,(H3,30,31)/f/h30H,31H2
InChI_3D	1S/C29H36N6O4S/c1-3-33(4-2)29(37)35-16-14-34(15-17-35)28(36)26(19-21-8-7-11-24(18-21)27(30)31)32-40(38,39)25-13-12-22-9-5-6-10-23(22)20-25/h5-13,18,20,26,32H,3-4,14-17,19H2,1-2H3,(H3,30,31)/t26-/m1/s1
AuxInfo	1/1/N:24,25,27,28,1,2,3,8,4,5,7,6,9,20,21,22,23,11,26,10,15,12,13,14,16,29,17,18,19,30,33,34,35,31,32,36,37,38,39,40/E:(1,2)(3,4)(14,15)(16,17)(30,31)(38,39)/F:m/E:(1,2)(3,4)(14,15)(16,17)(38,39)/CRV:40.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;;s20;s21;;;s15;s24;s25;s18s26;w17;s18s20s21;s19s22s23;s17;s29;s19s27s28;d18;d19;;;s16s34d38d39;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;s27;s28;s28;s29;s30;s33;s33;s34;/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;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,5.0126,0;3.4655,2.0126,0;-.8647,-2.4976,0;1.7334,4.0126,0;2.5995,2.5126,0;.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;1.7334,3.0126,0;1.7334,-1.9976,0;.0014,3.0126,0;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;1.2334,5.0126,0;2.2334,5.0126,0;1.7334,5.5126,0;3.2155,1.5796,0;3.7155,2.4456,0;3.8985,1.7626,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;2.2334,4.0126,0;1.2334,4.0126,0;2.3495,2.0796,0;2.8495,2.9456,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;
Duplicates	CHEMBL107522_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107522_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107522_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107522_s0_p0.sdf