CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106718_s0_p7 (7116)

Formula C₃₁H₃₄N₅O₅S₂

MW 620.76

InChIKey PRAXHJCSNHARKS-CSYRGQNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.37

logP 6.2975

PSA 172.66

MR 174.689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.52339

PM7_Total_Energy_ev -7020.85046

PM7_Electronic_Energy_ev -76025.81509

PM7_Dipole_Debye 32.84014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.931

PM7_LUMO_Energy_ev -4.781

PM7_COSMO_Area_square_ang 529.64

PM7_COSMO_Volue_cubic_ang 717.63

PM7_Electron_Affinity_ev 4.781

PM7_Ionization_Energy_ev 10.931

PM7_Energy_Gap_ev 6.15

PM7_Global_Hardness_ev 3.075

PM7_Global_Softness_ev 0.3252032520325203

PM7_Chemical_Potential_ev -7.856

PM7_Electronigativity_ev 7.856

PM7_Back_Donation_Energy_ev -0.76875

PM7_Electrophilicity_ev 10.03524162601626

OPENEYE_Name [amino-[3-[(2~{S})-2-(2-naphthylsulfonylamino)-3-oxo-3-[4-(p-tolylsulfonyl)piperazin-1-yl]propyl]phenyl]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C)Cc5cccc(c5)C(=[NH2+])N

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])N

InChI 1/C31H33N5O5S2/c1-22-9-12-27(13-10-22)43(40,41)36-17-15-35(16-18-36)31(37)29(20-23-5-4-8-26(19-23)30(32)33)34-42(38,39)28-14-11-24-6-2-3-7-25(24)21-28/h2-14,19,21,29,34H,15-18,20H2,1H3,(H3,32,33)/p+1/fC31H34N5O5S2/h32-33H2/q+1

InChI_3D 1S/C31H34N5O5S2/c1-22-9-12-27(13-10-22)43(40,41)36-17-15-35(16-18-36)31(37)29(20-23-5-4-8-26(19-23)30(32)33)34-42(38,39)28-14-11-24-6-2-3-7-25(24)21-28/h2-14,19,21,29,34H,15-18,20,32-33H2,1H3/t29-/m0/s1

AuxInfo 1/1/N:29,1,2,3,8,4,5,7,9,10,6,12,13,11,25,26,27,28,15,30,14,19,20,16,17,18,21,22,31,23,24,32,35,36,33,34,37,40,41,38,39,43,42/E:(9,10)(12,13)(15,16)(17,18)(32,33)(38,39)(40,41)/F:m/E:m/CRV:42.6,43.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;;;d6;d9;s10;;;d4s6;d5s14s16;s7d15;s9d10;d8s15;s12d13;s11d14;s18;;;;s25;s26;s19;s20;s24s30;d23;s24s25s26;s27s28;s23;s31;d24;;;;;s21s34d38d39;s22s36d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s32;s35;s35;s36;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;-.0001,5.0255,0;1.7349,5.0255,0;3.0033,-1.9921,0;-.0001,4.0203,0;1.7349,4.0203,0;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;.8674,5.523,0;-1.7307,-2.9976,0;.8674,3.5126,0;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;.8674,6.523,0;-.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;-.1326,2.5126,0;1.8674,2.5126,0;1.5014,-3.8636,0;1.5014,-1.8636,0;.8674,2.5126,0;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;-.4327,5.2761,0;2.1676,5.2761,0;2.7535,-1.559,0;-.4338,3.7716,0;2.1686,3.7716,0;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;1.3674,6.523,0;.3674,6.523,0;.8674,7.023,0;-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;-5.206,-3.5053,0;

Duplicates CHEMBL106718_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106718_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106718_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106718_s0_p7.sdf

Formula	C₃₁H₃₄N₅O₅S₂
MW	620.76
InChIKey	PRAXHJCSNHARKS-CSYRGQNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.37
logP	6.2975
PSA	172.66
MR	174.689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.52339
PM7_Total_Energy_ev	-7020.85046
PM7_Electronic_Energy_ev	-76025.81509
PM7_Dipole_Debye	32.84014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.931
PM7_LUMO_Energy_ev	-4.781
PM7_COSMO_Area_square_ang	529.64
PM7_COSMO_Volue_cubic_ang	717.63
PM7_Electron_Affinity_ev	4.781
PM7_Ionization_Energy_ev	10.931
PM7_Energy_Gap_ev	6.15
PM7_Global_Hardness_ev	3.075
PM7_Global_Softness_ev	0.3252032520325203
PM7_Chemical_Potential_ev	-7.856
PM7_Electronigativity_ev	7.856
PM7_Back_Donation_Energy_ev	-0.76875
PM7_Electrophilicity_ev	10.03524162601626
OPENEYE_Name	[amino-[3-[(2~{S})-2-(2-naphthylsulfonylamino)-3-oxo-3-[4-(p-tolylsulfonyl)piperazin-1-yl]propyl]phenyl]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C)Cc5cccc(c5)C(=[NH2+])N
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])N
InChI	1/C31H33N5O5S2/c1-22-9-12-27(13-10-22)43(40,41)36-17-15-35(16-18-36)31(37)29(20-23-5-4-8-26(19-23)30(32)33)34-42(38,39)28-14-11-24-6-2-3-7-25(24)21-28/h2-14,19,21,29,34H,15-18,20H2,1H3,(H3,32,33)/p+1/fC31H34N5O5S2/h32-33H2/q+1
InChI_3D	1S/C31H34N5O5S2/c1-22-9-12-27(13-10-22)43(40,41)36-17-15-35(16-18-36)31(37)29(20-23-5-4-8-26(19-23)30(32)33)34-42(38,39)28-14-11-24-6-2-3-7-25(24)21-28/h2-14,19,21,29,34H,15-18,20,32-33H2,1H3/t29-/m0/s1
AuxInfo	1/1/N:29,1,2,3,8,4,5,7,9,10,6,12,13,11,25,26,27,28,15,30,14,19,20,16,17,18,21,22,31,23,24,32,35,36,33,34,37,40,41,38,39,43,42/E:(9,10)(12,13)(15,16)(17,18)(32,33)(38,39)(40,41)/F:m/E:m/CRV:42.6,43.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;;;d6;d9;s10;;;d4s6;d5s14s16;s7d15;s9d10;d8s15;s12d13;s11d14;s18;;;;s25;s26;s19;s20;s24s30;d23;s24s25s26;s27s28;s23;s31;d24;;;;;s21s34d38d39;s22s36d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s32;s35;s35;s36;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;-.0001,5.0255,0;1.7349,5.0255,0;3.0033,-1.9921,0;-.0001,4.0203,0;1.7349,4.0203,0;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;.8674,5.523,0;-1.7307,-2.9976,0;.8674,3.5126,0;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;.8674,6.523,0;-.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;-.1326,2.5126,0;1.8674,2.5126,0;1.5014,-3.8636,0;1.5014,-1.8636,0;.8674,2.5126,0;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;-.4327,5.2761,0;2.1676,5.2761,0;2.7535,-1.559,0;-.4338,3.7716,0;2.1686,3.7716,0;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;1.3674,6.523,0;.3674,6.523,0;.8674,7.023,0;-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;-5.206,-3.5053,0;
Duplicates	CHEMBL106718_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106718_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106718_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106718_s0_p7.sdf