CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185414_p7 (2527195)

Formula C₃₆H₃₉N₄O₈S

MW 687.79

InChIKey RRKYJABKLNMJSR-AYQVNGLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 5.3712

PSA 168.84

MR 190.48

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.68421

PM7_Total_Energy_ev -8224.9334

PM7_Electronic_Energy_ev -78267.28706

PM7_Dipole_Debye 35.64495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev -5.665

PM7_COSMO_Area_square_ang 696.8

PM7_COSMO_Volue_cubic_ang 802.96

PM7_Electron_Affinity_ev 5.665

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 4.881

PM7_Global_Hardness_ev 2.4405

PM7_Global_Softness_ev 0.4097520999795124

PM7_Chemical_Potential_ev -8.1055

PM7_Electronigativity_ev 8.1055

PM7_Back_Donation_Energy_ev -0.610125

PM7_Electrophilicity_ev 13.460178293382503

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

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH+]3CCN(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)N1CC[NH+](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)/p+1/fC36H39N4O8S/h37-39H/q+1

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)/p+1

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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-1.8612,5.089,0;-.8711,5.2652,0;-2.1992,4.1473,0;-.219,4.4998,0;-5.1919,-8.0027,0;-6.0594,-6.5002,0;-13.0099,-11.5131,0;-12.1424,-13.0156,0;-6.0624,-8.5053,0;-6.9299,-7.0028,0;-12.1394,-11.0105,0;-11.2719,-12.513,0;-1.5567,3.3788,0;-.5668,3.5563,0;-5.1948,-7.0027,0;-13.007,-12.5131,0;-6.9358,-8.0079,0;-11.266,-11.5079,0;-1.25,1.6683,0;-1.896,2.438,0;.0837,2.7931,0;-.2601,1.8459,0;-4.3288,-6.5027,0;.8674,-2.5027,0;-7.8019,-9.5079,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-13.873,-13.0131,0;.0014,-3.0027,0;-8.6679,-10.0079,0;-.8647,-3.5027,0;-1.7307,-4.0027,0;-2.5967,-4.5027,0;-3.4627,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;-7.8019,-8.5079,0;-4.3288,-5.5027,0;-2.8805,2.2629,0;1.0678,2.971,0;-3.4627,-7.0027,0;1.7334,-3.0027,0;-6.9358,-10.0079,0;-10.8999,-10.1419,0;-9.8999,-11.8739,0;-9.5339,-10.5079,0;-10.3999,-11.0079,0;-2.1838,5.471,0;-.7022,5.7359,0;-2.6914,4.0598,0;.2733,4.5874,0;-4.7585,-8.2521,0;-6.0587,-6.0002,0;-13.4433,-11.2637,0;-12.1432,-13.5156,0;-6.0609,-9.0053,0;-7.3622,-6.7515,0;-12.1409,-10.5105,0;-10.8396,-12.7643,0;-1.4202,1.1982,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-13.623,-13.4461,0;-14.123,-12.5801,0;-14.3061,-13.2631,0;.2514,-3.4357,0;-.2486,-2.5697,0;-8.4179,-10.4409,0;-8.9179,-9.5749,0;-.6147,-3.9357,0;-1.1147,-3.0697,0;-1.4807,-4.4357,0;-1.9807,-3.5697,0;-2.3467,-4.9357,0;-2.8467,-4.0697,0;-3.2127,-5.4357,0;-3.7127,-4.5697,0;-8.2349,-8.2579,0;-4.7618,-5.2527,0;1.1895,.8899,0;

Duplicates CHEMBL5185414_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p7.sdf

Formula	C₃₆H₃₉N₄O₈S
MW	687.79
InChIKey	RRKYJABKLNMJSR-AYQVNGLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	5.3712
PSA	168.84
MR	190.48
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.68421
PM7_Total_Energy_ev	-8224.9334
PM7_Electronic_Energy_ev	-78267.28706
PM7_Dipole_Debye	35.64495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	-5.665
PM7_COSMO_Area_square_ang	696.8
PM7_COSMO_Volue_cubic_ang	802.96
PM7_Electron_Affinity_ev	5.665
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	4.881
PM7_Global_Hardness_ev	2.4405
PM7_Global_Softness_ev	0.4097520999795124
PM7_Chemical_Potential_ev	-8.1055
PM7_Electronigativity_ev	8.1055
PM7_Back_Donation_Energy_ev	-0.610125
PM7_Electrophilicity_ev	13.460178293382503
OPENEYE_Name	[2-[4-[[6-[4-(1,4-dioxo-2-naphthyl)piperazin-4-ium-1-yl]-6-oxo-hexyl]carbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH+]3CCN(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)N1CC[NH+](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)/p+1/fC36H39N4O8S/h37-39H/q+1
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)/p+1
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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-1.8612,5.089,0;-.8711,5.2652,0;-2.1992,4.1473,0;-.219,4.4998,0;-5.1919,-8.0027,0;-6.0594,-6.5002,0;-13.0099,-11.5131,0;-12.1424,-13.0156,0;-6.0624,-8.5053,0;-6.9299,-7.0028,0;-12.1394,-11.0105,0;-11.2719,-12.513,0;-1.5567,3.3788,0;-.5668,3.5563,0;-5.1948,-7.0027,0;-13.007,-12.5131,0;-6.9358,-8.0079,0;-11.266,-11.5079,0;-1.25,1.6683,0;-1.896,2.438,0;.0837,2.7931,0;-.2601,1.8459,0;-4.3288,-6.5027,0;.8674,-2.5027,0;-7.8019,-9.5079,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-13.873,-13.0131,0;.0014,-3.0027,0;-8.6679,-10.0079,0;-.8647,-3.5027,0;-1.7307,-4.0027,0;-2.5967,-4.5027,0;-3.4627,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;-7.8019,-8.5079,0;-4.3288,-5.5027,0;-2.8805,2.2629,0;1.0678,2.971,0;-3.4627,-7.0027,0;1.7334,-3.0027,0;-6.9358,-10.0079,0;-10.8999,-10.1419,0;-9.8999,-11.8739,0;-9.5339,-10.5079,0;-10.3999,-11.0079,0;-2.1838,5.471,0;-.7022,5.7359,0;-2.6914,4.0598,0;.2733,4.5874,0;-4.7585,-8.2521,0;-6.0587,-6.0002,0;-13.4433,-11.2637,0;-12.1432,-13.5156,0;-6.0609,-9.0053,0;-7.3622,-6.7515,0;-12.1409,-10.5105,0;-10.8396,-12.7643,0;-1.4202,1.1982,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-13.623,-13.4461,0;-14.123,-12.5801,0;-14.3061,-13.2631,0;.2514,-3.4357,0;-.2486,-2.5697,0;-8.4179,-10.4409,0;-8.9179,-9.5749,0;-.6147,-3.9357,0;-1.1147,-3.0697,0;-1.4807,-4.4357,0;-1.9807,-3.5697,0;-2.3467,-4.9357,0;-2.8467,-4.0697,0;-3.2127,-5.4357,0;-3.7127,-4.5697,0;-8.2349,-8.2579,0;-4.7618,-5.2527,0;1.1895,.8899,0;
Duplicates	CHEMBL5185414_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185414_p7.sdf