CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185414_p0 (2527194)

Formula C₃₆H₃₈N₄O₈S

MW 686.78

InChIKey RRKYJABKLNMJSR-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 5.157

PSA 167.64

MR 189.517

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.84189

PM7_Total_Energy_ev -8218.15744

PM7_Electronic_Energy_ev -77882.17301

PM7_Dipole_Debye 5.70051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.657

PM7_COSMO_Area_square_ang 694.09

PM7_COSMO_Volue_cubic_ang 797.33

PM7_Electron_Affinity_ev 1.657

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 3.8218416245081506

OPENEYE_Name [2-[4-[[6-[4-(1,4-dioxo-2-naphthyl)piperazin-1-yl]-6-oxo-hexyl]carbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)N3CCN(CC3)C(=O)CCCCCNC(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCCCCCC(=O)N1CCN(CC1)C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C36H38N4O8S/c1-25-10-16-28(17-11-25)49(46,47)48-24-33(42)38-27-14-12-26(13-15-27)36(45)37-18-6-2-3-9-34(43)40-21-19-39(20-22-40)31-23-32(41)29-7-4-5-8-30(29)35(31)44/h4-5,7-8,10-17,23H,2-3,6,9,18-22,24H2,1H3,(H,37,45)(H,38,42)/f/h37-38H

InChI_3D 1S/C36H38N4O8S/c1-25-10-16-28(17-11-25)49(46,47)48-24-33(42)38-27-14-12-26(13-15-27)36(45)37-18-6-2-3-9-34(43)40-21-19-39(20-22-40)31-23-32(41)29-7-4-5-8-30(29)35(31)44/h4-5,7-8,10-17,23H,2-3,6,9,18-22,24H2,1H3,(H,37,45)(H,38,42)

AuxInfo 1/1/N:30,34,33,1,2,35,3,4,31,7,8,5,6,9,10,11,12,36,26,27,28,29,19,32,16,15,17,18,13,14,22,20,25,24,21,23,40,39,37,38,41,45,44,42,43,46,47,48,49/E:(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(46,47)/F:m/E:m/CRV:49.6/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;;s26;s27;s16;s24;s25;s31;s33;s34;s35;s22s26s27;s24s28s29;s17s25;s23s36;d20;d21;d23;d24;d25;;;s32;s18d46d47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;/rC:.0026,-5.0095,0;-.8683,-4.5064,0;.8678,-4.507,0;-.8738,-3.5008,0;6.9267,8.0126,0;7.7942,6.5101,0;14.7447,11.523,0;13.8772,13.0255,0;7.7972,8.5152,0;8.6647,7.0127,0;13.8742,11.0204,0;13.0067,12.5229,0;.8715,-3.5053,0;0,-3.0034,0;6.9296,7.0126,0;14.7418,12.523,0;8.6706,8.0178,0;13.0008,11.5178,0;1.7389,-1.9996,0;1.7371,-3.0044,0;-.0058,-2.0005,0;.8674,-1.4976,0;6.0636,6.5126,0;.8674,2.5126,0;9.5367,9.5178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;15.6079,13.023,0;1.7334,3.0126,0;10.4027,10.0178,0;2.5995,3.5126,0;3.4655,4.0126,0;4.3315,4.5126,0;5.1975,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;9.5367,8.5178,0;6.0636,5.5126,0;2.6029,-3.5048,0;-.873,-1.5026,0;5.1975,7.0126,0;.0014,3.0126,0;8.6706,10.0178,0;12.6347,10.1518,0;11.6347,11.8838,0;11.2687,10.5178,0;12.1347,11.0178,0;.0031,-5.5095,0;-1.3006,-4.7575,0;1.3006,-4.7572,0;-1.3067,-3.2507,0;6.4933,8.262,0;7.7935,6.0101,0;15.1781,11.2736,0;13.878,13.5255,0;7.7957,9.0152,0;9.097,6.7614,0;13.8757,10.5204,0;12.5744,12.7742,0;2.172,-1.7497,0;-.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;15.3579,13.456,0;15.8579,12.59,0;16.0409,13.273,0;1.4834,3.4456,0;1.9834,2.5796,0;10.1527,10.4508,0;10.6527,9.5848,0;2.3495,3.9456,0;2.8495,3.0796,0;3.2155,4.4456,0;3.7155,3.5796,0;4.0815,4.9456,0;4.5815,4.0796,0;4.9475,5.4456,0;5.4475,4.5796,0;9.9697,8.2678,0;6.4966,5.2626,0;

Duplicates CHEMBL5185414_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p0.sdf

Formula	C₃₆H₃₈N₄O₈S
MW	686.78
InChIKey	RRKYJABKLNMJSR-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	5.157
PSA	167.64
MR	189.517
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.84189
PM7_Total_Energy_ev	-8218.15744
PM7_Electronic_Energy_ev	-77882.17301
PM7_Dipole_Debye	5.70051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.657
PM7_COSMO_Area_square_ang	694.09
PM7_COSMO_Volue_cubic_ang	797.33
PM7_Electron_Affinity_ev	1.657
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	3.8218416245081506
OPENEYE_Name	[2-[4-[[6-[4-(1,4-dioxo-2-naphthyl)piperazin-1-yl]-6-oxo-hexyl]carbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)N3CCN(CC3)C(=O)CCCCCNC(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCCCCCC(=O)N1CCN(CC1)C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C36H38N4O8S/c1-25-10-16-28(17-11-25)49(46,47)48-24-33(42)38-27-14-12-26(13-15-27)36(45)37-18-6-2-3-9-34(43)40-21-19-39(20-22-40)31-23-32(41)29-7-4-5-8-30(29)35(31)44/h4-5,7-8,10-17,23H,2-3,6,9,18-22,24H2,1H3,(H,37,45)(H,38,42)/f/h37-38H
InChI_3D	1S/C36H38N4O8S/c1-25-10-16-28(17-11-25)49(46,47)48-24-33(42)38-27-14-12-26(13-15-27)36(45)37-18-6-2-3-9-34(43)40-21-19-39(20-22-40)31-23-32(41)29-7-4-5-8-30(29)35(31)44/h4-5,7-8,10-17,23H,2-3,6,9,18-22,24H2,1H3,(H,37,45)(H,38,42)
AuxInfo	1/1/N:30,34,33,1,2,35,3,4,31,7,8,5,6,9,10,11,12,36,26,27,28,29,19,32,16,15,17,18,13,14,22,20,25,24,21,23,40,39,37,38,41,45,44,42,43,46,47,48,49/E:(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(46,47)/F:m/E:m/CRV:49.6/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;;s26;s27;s16;s24;s25;s31;s33;s34;s35;s22s26s27;s24s28s29;s17s25;s23s36;d20;d21;d23;d24;d25;;;s32;s18d46d47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;/rC:.0026,-5.0095,0;-.8683,-4.5064,0;.8678,-4.507,0;-.8738,-3.5008,0;6.9267,8.0126,0;7.7942,6.5101,0;14.7447,11.523,0;13.8772,13.0255,0;7.7972,8.5152,0;8.6647,7.0127,0;13.8742,11.0204,0;13.0067,12.5229,0;.8715,-3.5053,0;0,-3.0034,0;6.9296,7.0126,0;14.7418,12.523,0;8.6706,8.0178,0;13.0008,11.5178,0;1.7389,-1.9996,0;1.7371,-3.0044,0;-.0058,-2.0005,0;.8674,-1.4976,0;6.0636,6.5126,0;.8674,2.5126,0;9.5367,9.5178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;15.6079,13.023,0;1.7334,3.0126,0;10.4027,10.0178,0;2.5995,3.5126,0;3.4655,4.0126,0;4.3315,4.5126,0;5.1975,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;9.5367,8.5178,0;6.0636,5.5126,0;2.6029,-3.5048,0;-.873,-1.5026,0;5.1975,7.0126,0;.0014,3.0126,0;8.6706,10.0178,0;12.6347,10.1518,0;11.6347,11.8838,0;11.2687,10.5178,0;12.1347,11.0178,0;.0031,-5.5095,0;-1.3006,-4.7575,0;1.3006,-4.7572,0;-1.3067,-3.2507,0;6.4933,8.262,0;7.7935,6.0101,0;15.1781,11.2736,0;13.878,13.5255,0;7.7957,9.0152,0;9.097,6.7614,0;13.8757,10.5204,0;12.5744,12.7742,0;2.172,-1.7497,0;-.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;15.3579,13.456,0;15.8579,12.59,0;16.0409,13.273,0;1.4834,3.4456,0;1.9834,2.5796,0;10.1527,10.4508,0;10.6527,9.5848,0;2.3495,3.9456,0;2.8495,3.0796,0;3.2155,4.4456,0;3.7155,3.5796,0;4.0815,4.9456,0;4.5815,4.0796,0;4.9475,5.4456,0;5.4475,4.5796,0;9.9697,8.2678,0;6.4966,5.2626,0;
Duplicates	CHEMBL5185414_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p0.sdf