CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186574_s0 (2528427)

Formula C₂₄H₂₄N₄O₇S

MW 512.54

InChIKey YMXRIOUDLUGPJO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 1

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 -0.25

logP 3.1504

PSA 181.88

MR 139.488

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.23816

PM7_Total_Energy_ev -6259.91175

PM7_Electronic_Energy_ev -57554.02395

PM7_Dipole_Debye 10.85881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 465.93

PM7_COSMO_Volue_cubic_ang 561.05

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.750708364266271

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

SMILES c1ccc(cc1)NC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)N)C(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N1CCN(C[C@@H]1C(=O)Nc1ccccc1)C(=O)c1cc(O)c(c(c1)O)O

InChI 1/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)28-11-10-27(24(33)15-12-20(29)22(31)21(30)13-15)14-19(28)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/f/h26H

InChI_3D 1S/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)28-11-10-27(24(33)15-12-20(29)22(31)21(30)13-15)14-19(28)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,21,22,10,11,23,12,13,14,18,24,15,16,17,20,19,27,28,25,26,33,34,35,30,29,31,32,36/E:(2,3)(4,5)(6,7)(8,9)(12,13)(20,21)(29,30)(34,35)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;s6d7;d4s5;s10;d11;d15s16;s8d9;s12;;;s21;;s20s23;s19s21s23;s22s24;s13;s14s20;d19;d20;;;s15;s16;s17;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s33;s34;s35;/rC:5.4719,-.7766,0;4.4869,-.9493,0;5.8203,.1608,0;3.8438,-.1768,0;5.1771,.9333,0;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;-.6481,-2.3726,0;.8674,6.273,0;4.1856,.7684,0;-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;.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;5.7918,-1.1609,0;4.3148,-1.4188,0;6.3132,.245,0;3.3513,-.2632,0;5.3513,1.402,0;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;.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 CHEMBL5186574_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186574_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186574_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186574_s0.sdf

Formula	C₂₄H₂₄N₄O₇S
MW	512.54
InChIKey	YMXRIOUDLUGPJO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	1
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	-0.25
logP	3.1504
PSA	181.88
MR	139.488
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.23816
PM7_Total_Energy_ev	-6259.91175
PM7_Electronic_Energy_ev	-57554.02395
PM7_Dipole_Debye	10.85881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	465.93
PM7_COSMO_Volue_cubic_ang	561.05
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.750708364266271
OPENEYE_Name	(1~{S},2~{R})-1-(4-aminophenyl)sulfonyl-~{N}-phenyl-4-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)N)C(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N1CCN(C[C@@H]1C(=O)Nc1ccccc1)C(=O)c1cc(O)c(c(c1)O)O
InChI	1/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)28-11-10-27(24(33)15-12-20(29)22(31)21(30)13-15)14-19(28)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/f/h26H
InChI_3D	1S/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)28-11-10-27(24(33)15-12-20(29)22(31)21(30)13-15)14-19(28)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,21,22,10,11,23,12,13,14,18,24,15,16,17,20,19,27,28,25,26,33,34,35,30,29,31,32,36/E:(2,3)(4,5)(6,7)(8,9)(12,13)(20,21)(29,30)(34,35)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;s6d7;d4s5;s10;d11;d15s16;s8d9;s12;;;s21;;s20s23;s19s21s23;s22s24;s13;s14s20;d19;d20;;;s15;s16;s17;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s33;s34;s35;/rC:5.4719,-.7766,0;4.4869,-.9493,0;5.8203,.1608,0;3.8438,-.1768,0;5.1771,.9333,0;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;-.6481,-2.3726,0;.8674,6.273,0;4.1856,.7684,0;-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;.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;5.7918,-1.1609,0;4.3148,-1.4188,0;6.3132,.245,0;3.3513,-.2632,0;5.3513,1.402,0;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;.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	CHEMBL5186574_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186574_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186574_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186574_s0.sdf