CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192515_s0 (2534904)

Formula C₂₅H₂₆N₄O₇S

MW 526.56

InChIKey JUCCCHVTIWQDLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.04

logP 3.1017

PSA 173.09

MR 144.389

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.93645

PM7_Total_Energy_ev -6409.04321

PM7_Electronic_Energy_ev -62150.93107

PM7_Dipole_Debye 12.0934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 452.01

PM7_COSMO_Volue_cubic_ang 586.91

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.5640820738874894

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

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

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N1CCN(C[C@@H]1C(=O)N(c1ccccc1)C)C(=O)c1cc(O)c(c(c1)O)O

InChI 1/C25H26N4O7S/c1-27(18-5-3-2-4-6-18)25(34)20-15-28(24(33)16-13-21(30)23(32)22(31)14-16)11-12-29(20)37(35,36)19-9-7-17(26)8-10-19/h2-10,13-14,20,30-32H,11-12,15,26H2,1H3

InChI_3D 1S/C25H26N4O7S/c1-27(18-5-3-2-4-6-18)25(34)20-15-28(24(33)16-13-21(30)23(32)22(31)14-16)11-12-29(20)37(35,36)19-9-7-17(26)8-10-19/h2-10,13-14,20,30-32H,11-12,15,26H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,9,21,22,10,11,23,12,13,14,18,24,15,16,17,19,20,28,29,26,27,34,35,36,30,31,32,33,37/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)(30,31)(35,36)/CRV:37.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;s6d7;d4s5;s10;d11;d15s16;s8d9;s12;;;s21;;s20s23;;s19s21s23;s22s24;s13;s14s20s25;d19;d20;;;s15;s16;s17;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s28;s34;s35;s36;/rC:5.4719,-.7766,0;5.8203,.1608,0;4.4869,-.9493,0;5.1771,.9333,0;3.8438,-.1768,0;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;3.4115,3.0517,0;.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;6.3132,.245,0;4.3148,-1.4188,0;5.3513,1.402,0;3.3513,-.2632,0;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;3.8807,2.8789,0;2.9424,3.2245,0;3.5844,3.5209,0;.4344,7.523,0;1.3004,7.523,0;-1.0791,-5.1239,0;-3.6816,-2.1188,0;-3.2552,-4.3778,0;

Duplicates CHEMBL5192515_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192515_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192515_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192515_s0.sdf

Formula	C₂₅H₂₆N₄O₇S
MW	526.56
InChIKey	JUCCCHVTIWQDLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.04
logP	3.1017
PSA	173.09
MR	144.389
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.93645
PM7_Total_Energy_ev	-6409.04321
PM7_Electronic_Energy_ev	-62150.93107
PM7_Dipole_Debye	12.0934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	452.01
PM7_COSMO_Volue_cubic_ang	586.91
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.5640820738874894
OPENEYE_Name	(1~{S},2~{R})-1-(4-aminophenyl)sulfonyl-~{N}-methyl-~{N}-phenyl-4-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	c1ccc(cc1)N(C(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)N)C(=O)c4cc(c(c(c4)O)O)O)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N1CCN(C[C@@H]1C(=O)N(c1ccccc1)C)C(=O)c1cc(O)c(c(c1)O)O
InChI	1/C25H26N4O7S/c1-27(18-5-3-2-4-6-18)25(34)20-15-28(24(33)16-13-21(30)23(32)22(31)14-16)11-12-29(20)37(35,36)19-9-7-17(26)8-10-19/h2-10,13-14,20,30-32H,11-12,15,26H2,1H3
InChI_3D	1S/C25H26N4O7S/c1-27(18-5-3-2-4-6-18)25(34)20-15-28(24(33)16-13-21(30)23(32)22(31)14-16)11-12-29(20)37(35,36)19-9-7-17(26)8-10-19/h2-10,13-14,20,30-32H,11-12,15,26H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,9,21,22,10,11,23,12,13,14,18,24,15,16,17,19,20,28,29,26,27,34,35,36,30,31,32,33,37/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)(30,31)(35,36)/CRV:37.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;s6d7;d4s5;s10;d11;d15s16;s8d9;s12;;;s21;;s20s23;;s19s21s23;s22s24;s13;s14s20s25;d19;d20;;;s15;s16;s17;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s28;s34;s35;s36;/rC:5.4719,-.7766,0;5.8203,.1608,0;4.4869,-.9493,0;5.1771,.9333,0;3.8438,-.1768,0;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;3.4115,3.0517,0;.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;6.3132,.245,0;4.3148,-1.4188,0;5.3513,1.402,0;3.3513,-.2632,0;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;3.8807,2.8789,0;2.9424,3.2245,0;3.5844,3.5209,0;.4344,7.523,0;1.3004,7.523,0;-1.0791,-5.1239,0;-3.6816,-2.1188,0;-3.2552,-4.3778,0;
Duplicates	CHEMBL5192515_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192515_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192515_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192515_s0.sdf