CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199086_s0 (2542030)

Formula C₂₉H₂₈N₄O₇S

MW 576.62

InChIKey VBJKRPZKOXGWHD-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.86

logP 4.2992

PSA 181.88

MR 160.263

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.80557

PM7_Total_Energy_ev -6927.85725

PM7_Electronic_Energy_ev -69585.15494

PM7_Dipole_Debye 9.50718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 515.46

PM7_COSMO_Volue_cubic_ang 649.36

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.840882347340358

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

SMILES c1ccc2c(c1)cccc2CNC(=O)C3CN(CCN3S(=O)(=O)c4ccc(cc4)N)C(=O)c5cc(c(c(c5)O)O)O

Canonical_SMILES O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)N)C(=O)c1cc(O)c(c(c1)O)O)NCc1cccc2c1cccc2

InChI 1/C29H28N4O7S/c30-21-8-10-22(11-9-21)41(39,40)33-13-12-32(29(38)20-14-25(34)27(36)26(35)15-20)17-24(33)28(37)31-16-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,14-15,24,34-36H,12-13,16-17,30H2,(H,31,37)/f/h31H

InChI_3D 1S/C29H28N4O7S/c30-21-8-10-22(11-9-21)41(39,40)33-13-12-32(29(38)20-14-25(34)27(36)26(35)15-20)17-24(33)28(37)31-16-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,14-15,24,34-36H,12-13,16-17,30H2,(H,31,37)/t24-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,11,25,26,12,13,29,27,14,17,16,18,22,15,28,19,20,21,24,23,32,33,30,31,38,39,40,35,34,36,37,41/E:(8,9)(10,11)(14,15)(25,26)(34,35)(39,40)/F:m/E:m/CRV:41.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;;;d4s6;d5s14;d12s13;d7s15;s8d9;s12;d13;d19s20;s10d11;s16;;;s25;;s24s27;s17;s23s25s27;s26s28;s18;s24s29;d23;d24;;;s19;s20;s21;s22s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s29;s29;s32;s32;s33;s38;s39;s40;/rC:7.311,1.0862,0;6.6654,1.8574,0;4.6451,-1.1425,0;6.965,.1474,0;5.674,1.6897,0;5.6346,-.9677,0;4.0005,-.3705,0;1.7349,5.7755,0;-.0001,5.7755,0;1.7349,4.7703,0;-.0001,4.7703,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;5.9789,-.0288,0;5.3344,.7432,0;-.6481,-2.3726,0;4.3456,.5763,0;.8674,6.273,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-2.3892,-3.3778,0;.8674,4.2626,0;.8674,-1.4976,0;2.0804,1.9435,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;3.0659,2.1133,0;1.7334,-1.9976,0;1.4406,2.712,0;1.8674,3.2626,0;-.1326,3.2626,0;-1.5128,-4.8752,0;-3.2478,-1.8701,0;-3.2552,-3.8778,0;.8674,3.2626,0;7.8036,1.1718,0;6.8383,2.3266,0;4.4735,-1.6122,0;7.286,-.2359,0;5.353,2.0731,0;5.9556,-1.351,0;3.508,-.4566,0;2.1676,6.0261,0;-.4327,6.0261,0;2.1686,4.5216,0;-.4338,4.5216,0;-.2119,-3.622,0;-1.512,-1.3701,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.09,1.6647,0;3.3215,1.0249,0;.4344,7.523,0;1.3004,7.523,0;3.2387,2.5825,0;-1.0791,-5.1239,0;-3.6816,-2.1188,0;-3.2552,-4.3778,0;

Duplicates CHEMBL5199086_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199086_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199086_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199086_s0.sdf

Formula	C₂₉H₂₈N₄O₇S
MW	576.62
InChIKey	VBJKRPZKOXGWHD-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.86
logP	4.2992
PSA	181.88
MR	160.263
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.80557
PM7_Total_Energy_ev	-6927.85725
PM7_Electronic_Energy_ev	-69585.15494
PM7_Dipole_Debye	9.50718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	515.46
PM7_COSMO_Volue_cubic_ang	649.36
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.840882347340358
OPENEYE_Name	(1~{S},2~{R})-1-(4-aminophenyl)sulfonyl-~{N}-(1-naphthylmethyl)-4-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	c1ccc2c(c1)cccc2CNC(=O)C3CN(CCN3S(=O)(=O)c4ccc(cc4)N)C(=O)c5cc(c(c(c5)O)O)O
Canonical_SMILES	O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)N)C(=O)c1cc(O)c(c(c1)O)O)NCc1cccc2c1cccc2
InChI	1/C29H28N4O7S/c30-21-8-10-22(11-9-21)41(39,40)33-13-12-32(29(38)20-14-25(34)27(36)26(35)15-20)17-24(33)28(37)31-16-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,14-15,24,34-36H,12-13,16-17,30H2,(H,31,37)/f/h31H
InChI_3D	1S/C29H28N4O7S/c30-21-8-10-22(11-9-21)41(39,40)33-13-12-32(29(38)20-14-25(34)27(36)26(35)15-20)17-24(33)28(37)31-16-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,14-15,24,34-36H,12-13,16-17,30H2,(H,31,37)/t24-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,11,25,26,12,13,29,27,14,17,16,18,22,15,28,19,20,21,24,23,32,33,30,31,38,39,40,35,34,36,37,41/E:(8,9)(10,11)(14,15)(25,26)(34,35)(39,40)/F:m/E:m/CRV:41.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;;;d4s6;d5s14;d12s13;d7s15;s8d9;s12;d13;d19s20;s10d11;s16;;;s25;;s24s27;s17;s23s25s27;s26s28;s18;s24s29;d23;d24;;;s19;s20;s21;s22s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s29;s29;s32;s32;s33;s38;s39;s40;/rC:7.311,1.0862,0;6.6654,1.8574,0;4.6451,-1.1425,0;6.965,.1474,0;5.674,1.6897,0;5.6346,-.9677,0;4.0005,-.3705,0;1.7349,5.7755,0;-.0001,5.7755,0;1.7349,4.7703,0;-.0001,4.7703,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;5.9789,-.0288,0;5.3344,.7432,0;-.6481,-2.3726,0;4.3456,.5763,0;.8674,6.273,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-2.3892,-3.3778,0;.8674,4.2626,0;.8674,-1.4976,0;2.0804,1.9435,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;3.0659,2.1133,0;1.7334,-1.9976,0;1.4406,2.712,0;1.8674,3.2626,0;-.1326,3.2626,0;-1.5128,-4.8752,0;-3.2478,-1.8701,0;-3.2552,-3.8778,0;.8674,3.2626,0;7.8036,1.1718,0;6.8383,2.3266,0;4.4735,-1.6122,0;7.286,-.2359,0;5.353,2.0731,0;5.9556,-1.351,0;3.508,-.4566,0;2.1676,6.0261,0;-.4327,6.0261,0;2.1686,4.5216,0;-.4338,4.5216,0;-.2119,-3.622,0;-1.512,-1.3701,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.09,1.6647,0;3.3215,1.0249,0;.4344,7.523,0;1.3004,7.523,0;3.2387,2.5825,0;-1.0791,-5.1239,0;-3.6816,-2.1188,0;-3.2552,-4.3778,0;
Duplicates	CHEMBL5199086_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199086_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199086_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199086_s0.sdf