CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188047_s0 (2529986)

Formula C₃₀H₂₆N₄O₇S

MW 586.62

InChIKey LFSIYTRGEOCQFD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.39

logP 4.00748

PSA 179.65

MR 160.573

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.60545

PM7_Total_Energy_ev -7022.72081

PM7_Electronic_Energy_ev -72274.38157

PM7_Dipole_Debye 4.03075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 495.12

PM7_COSMO_Volue_cubic_ang 662.96

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.5423256324551056

OPENEYE_Name (2~{S},4~{R})-4-(4-cyanophenyl)sulfonyl-~{N}-(2-naphthylmethyl)-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide

SMILES C(#N)c1ccc(cc1)S(=O)(=O)N2CCN(C(C2)C(=O)NCc3ccc4ccccc4c3)C(=O)c5cc(c(c(c5)O)O)O

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)NCc1ccc2c(c1)cccc2)C(=O)c1cc(O)c(c(c1)O)O

InChI 1/C30H26N4O7S/c31-16-19-6-9-24(10-7-19)42(40,41)33-11-12-34(30(39)23-14-26(35)28(37)27(36)15-23)25(18-33)29(38)32-17-20-5-8-21-3-1-2-4-22(21)13-20/h1-10,13-15,25,35-37H,11-12,17-18H2,(H,32,38)/f/h32H

InChI_3D 1S/C30H26N4O7S/c31-16-19-6-9-24(10-7-19)42(40,41)33-11-12-34(30(39)23-14-26(35)28(37)27(36)15-23)25(18-33)29(38)32-17-20-5-8-21-3-1-2-4-22(21)13-20/h1-10,13-15,25,35-37H,11-12,17-18H2,(H,32,38)/t25-/m0/s1

AuxInfo 1/1/N:2,3,6,7,9,4,5,8,10,11,27,26,12,13,14,1,30,28,15,19,16,17,18,23,29,20,21,22,25,24,31,34,33,32,39,40,41,36,35,37,38,42/E:(6,7)(9,10)(14,15)(26,27)(35,36)(40,41)/F:m/E:m/CRV:42.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;;d8;d4;s5;;;;s1s4d5;d6s8;d7s12s16;d13s14;s9d12;s13;d14;d20s21;s10d11;s18;;;s26;;s25s28;s19;t1;s24s26s29;s27s28;s25s30;d24;d25;;;s20;s21;s22;s23s33d37d38;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s30;s30;s34;s39;s40;s41;/rC:.8674,-5.508,0;9.3763,-.3563,0;8.7282,-1.1253,0;-.0001,-4.0105,0;1.7349,-4.0105,0;9.0335,.5837,0;7.7373,-.9542,0;7.7069,1.7033,0;6.718,1.8814,0;-.0001,-3.0053,0;1.7349,-3.0053,0;6.4127,.1637,0;-1.5127,2.8851,0;-.6452,4.3876,0;.8674,-4.508,0;8.0481,.7632,0;7.4009,-.0066,0;-.6481,3.3876,0;6.0708,1.1116,0;-2.3833,3.3877,0;-1.5158,4.8902,0;-2.3892,4.3928,0;.8674,-2.4976,0;.8674,2.5126,0;3.4576,.6979,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;5.0864,1.2872,0;.8674,-6.508,0;.8674,1.5126,0;.8674,-.4976,0;4.1019,1.4627,0;1.7334,3.0126,0;3.7978,-.2425,0;-.1326,-1.4976,0;1.8674,-1.4976,0;-3.2478,2.8851,0;-1.5128,5.8902,0;-3.2552,4.8928,0;.8674,-1.4976,0;9.8687,-.4435,0;8.8995,-1.595,0;-.4328,-4.2611,0;2.1675,-4.2611,0;9.3559,.9659,0;7.4151,-1.3365,0;8.0292,2.0855,0;6.5481,2.3517,0;-.4338,-2.7566,0;2.1686,-2.7566,0;6.0915,-.2195,0;-1.512,2.3851,0;-.2119,4.637,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;4.9986,.7949,0;5.1741,1.7794,0;3.9318,1.9329,0;-3.2463,2.3851,0;-1.9451,6.1415,0;-3.6882,4.6428,0;

Duplicates CHEMBL5188047_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188047_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188047_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188047_s0.sdf

Formula	C₃₀H₂₆N₄O₇S
MW	586.62
InChIKey	LFSIYTRGEOCQFD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.39
logP	4.00748
PSA	179.65
MR	160.573
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.60545
PM7_Total_Energy_ev	-7022.72081
PM7_Electronic_Energy_ev	-72274.38157
PM7_Dipole_Debye	4.03075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	495.12
PM7_COSMO_Volue_cubic_ang	662.96
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.5423256324551056
OPENEYE_Name	(2~{S},4~{R})-4-(4-cyanophenyl)sulfonyl-~{N}-(2-naphthylmethyl)-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)N2CCN(C(C2)C(=O)NCc3ccc4ccccc4c3)C(=O)c5cc(c(c(c5)O)O)O
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)NCc1ccc2c(c1)cccc2)C(=O)c1cc(O)c(c(c1)O)O
InChI	1/C30H26N4O7S/c31-16-19-6-9-24(10-7-19)42(40,41)33-11-12-34(30(39)23-14-26(35)28(37)27(36)15-23)25(18-33)29(38)32-17-20-5-8-21-3-1-2-4-22(21)13-20/h1-10,13-15,25,35-37H,11-12,17-18H2,(H,32,38)/f/h32H
InChI_3D	1S/C30H26N4O7S/c31-16-19-6-9-24(10-7-19)42(40,41)33-11-12-34(30(39)23-14-26(35)28(37)27(36)15-23)25(18-33)29(38)32-17-20-5-8-21-3-1-2-4-22(21)13-20/h1-10,13-15,25,35-37H,11-12,17-18H2,(H,32,38)/t25-/m0/s1
AuxInfo	1/1/N:2,3,6,7,9,4,5,8,10,11,27,26,12,13,14,1,30,28,15,19,16,17,18,23,29,20,21,22,25,24,31,34,33,32,39,40,41,36,35,37,38,42/E:(6,7)(9,10)(14,15)(26,27)(35,36)(40,41)/F:m/E:m/CRV:42.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;;d8;d4;s5;;;;s1s4d5;d6s8;d7s12s16;d13s14;s9d12;s13;d14;d20s21;s10d11;s18;;;s26;;s25s28;s19;t1;s24s26s29;s27s28;s25s30;d24;d25;;;s20;s21;s22;s23s33d37d38;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s30;s30;s34;s39;s40;s41;/rC:.8674,-5.508,0;9.3763,-.3563,0;8.7282,-1.1253,0;-.0001,-4.0105,0;1.7349,-4.0105,0;9.0335,.5837,0;7.7373,-.9542,0;7.7069,1.7033,0;6.718,1.8814,0;-.0001,-3.0053,0;1.7349,-3.0053,0;6.4127,.1637,0;-1.5127,2.8851,0;-.6452,4.3876,0;.8674,-4.508,0;8.0481,.7632,0;7.4009,-.0066,0;-.6481,3.3876,0;6.0708,1.1116,0;-2.3833,3.3877,0;-1.5158,4.8902,0;-2.3892,4.3928,0;.8674,-2.4976,0;.8674,2.5126,0;3.4576,.6979,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;5.0864,1.2872,0;.8674,-6.508,0;.8674,1.5126,0;.8674,-.4976,0;4.1019,1.4627,0;1.7334,3.0126,0;3.7978,-.2425,0;-.1326,-1.4976,0;1.8674,-1.4976,0;-3.2478,2.8851,0;-1.5128,5.8902,0;-3.2552,4.8928,0;.8674,-1.4976,0;9.8687,-.4435,0;8.8995,-1.595,0;-.4328,-4.2611,0;2.1675,-4.2611,0;9.3559,.9659,0;7.4151,-1.3365,0;8.0292,2.0855,0;6.5481,2.3517,0;-.4338,-2.7566,0;2.1686,-2.7566,0;6.0915,-.2195,0;-1.512,2.3851,0;-.2119,4.637,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;4.9986,.7949,0;5.1741,1.7794,0;3.9318,1.9329,0;-3.2463,2.3851,0;-1.9451,6.1415,0;-3.6882,4.6428,0;
Duplicates	CHEMBL5188047_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188047_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188047_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188047_s0.sdf