CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102194_p7 (2353)

Formula C₃₀H₄₇N₄O₆S

MW 591.78

InChIKey FWCXTGWPWWYCFC-FMWDKMFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.7608

PSA 153.19

MR 167.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.78556

PM7_Total_Energy_ev -7007.00061

PM7_Electronic_Energy_ev -69738.19076

PM7_Dipole_Debye 20.48168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 626.59

PM7_COSMO_Volue_cubic_ang 741.37

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -7.306

PM7_Electronigativity_ev 7.306

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 7.3160137061403505

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-(octylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium

SMILES c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)C[NH2+]CC(COc3ccc(cc3)O)O

Canonical_SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[C@@H](COc1ccc(cc1)O)O

InChI 1/C30H46N4O6S/c1-2-3-4-5-6-7-18-32-30(37)33-25-8-14-29(15-9-25)41(38,39)34-19-16-24(17-20-34)21-31-22-27(36)23-40-28-12-10-26(35)11-13-28/h8-15,24,27,31,35-36H,2-7,16-23H2,1H3,(H2,32,33,37)/p+1/fC30H47N4O6S/h31-33H/q+1

InChI_3D 1S/C30H46N4O6S/c1-2-3-4-5-6-7-18-32-30(37)33-25-8-14-29(15-9-25)41(38,39)34-19-16-24(17-20-34)21-31-22-27(36)23-40-28-12-10-26(35)11-13-28/h8-15,24,27,31,35-36H,2-7,16-23H2,1H3,(H2,32,33,37)/p+1/t27-/m0/s1

AuxInfo 1/1/N:19,21,22,23,24,25,26,1,2,3,4,5,6,7,8,14,15,27,16,17,20,28,29,18,9,10,30,11,12,13,34,33,32,31,38,39,35,36,37,40,41/E:(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(38,39)/F:m/E:m/CRV:41.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s18;s19;s21;s22;s23;s24;s25;s26;;;s28s29;s16s17;s9s13;s13s27;s20s28;d13;;;s10;s30;s11s29;s12s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s38;s39;s34;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,12.5208,0;1.1236,-1.3417,0;-6.9282,12.0208,0;-6.0622,11.5208,0;-5.1962,11.0208,0;-4.3301,10.5208,0;-3.4641,10.0208,0;-2.5981,9.5208,0;-1.7321,9.0208,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;-.866,8.5208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-7.5442,12.9538,0;-8.0442,12.0878,0;-8.2272,12.7708,0;1.5069,-1.0206,0;.7402,-1.6627,0;-7.1782,11.5878,0;-6.6782,12.4538,0;-6.3122,11.0878,0;-5.8122,11.9538,0;-5.4462,10.5878,0;-4.9462,11.4538,0;-4.5801,10.0878,0;-4.0801,10.9538,0;-3.7141,9.5878,0;-3.2141,10.4538,0;-2.8481,9.0878,0;-2.3481,9.9538,0;-1.9821,8.5878,0;-1.4821,9.4538,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;.433,7.2708,0;-.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;

Duplicates CHEMBL102194_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p7.sdf

Formula	C₃₀H₄₇N₄O₆S
MW	591.78
InChIKey	FWCXTGWPWWYCFC-FMWDKMFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.7608
PSA	153.19
MR	167.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.78556
PM7_Total_Energy_ev	-7007.00061
PM7_Electronic_Energy_ev	-69738.19076
PM7_Dipole_Debye	20.48168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	626.59
PM7_COSMO_Volue_cubic_ang	741.37
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-7.306
PM7_Electronigativity_ev	7.306
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	7.3160137061403505
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-(octylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium
SMILES	c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)C[NH2+]CC(COc3ccc(cc3)O)O
Canonical_SMILES	CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[C@@H](COc1ccc(cc1)O)O
InChI	1/C30H46N4O6S/c1-2-3-4-5-6-7-18-32-30(37)33-25-8-14-29(15-9-25)41(38,39)34-19-16-24(17-20-34)21-31-22-27(36)23-40-28-12-10-26(35)11-13-28/h8-15,24,27,31,35-36H,2-7,16-23H2,1H3,(H2,32,33,37)/p+1/fC30H47N4O6S/h31-33H/q+1
InChI_3D	1S/C30H46N4O6S/c1-2-3-4-5-6-7-18-32-30(37)33-25-8-14-29(15-9-25)41(38,39)34-19-16-24(17-20-34)21-31-22-27(36)23-40-28-12-10-26(35)11-13-28/h8-15,24,27,31,35-36H,2-7,16-23H2,1H3,(H2,32,33,37)/p+1/t27-/m0/s1
AuxInfo	1/1/N:19,21,22,23,24,25,26,1,2,3,4,5,6,7,8,14,15,27,16,17,20,28,29,18,9,10,30,11,12,13,34,33,32,31,38,39,35,36,37,40,41/E:(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(38,39)/F:m/E:m/CRV:41.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s18;s19;s21;s22;s23;s24;s25;s26;;;s28s29;s16s17;s9s13;s13s27;s20s28;d13;;;s10;s30;s11s29;s12s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s38;s39;s34;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,12.5208,0;1.1236,-1.3417,0;-6.9282,12.0208,0;-6.0622,11.5208,0;-5.1962,11.0208,0;-4.3301,10.5208,0;-3.4641,10.0208,0;-2.5981,9.5208,0;-1.7321,9.0208,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;-.866,8.5208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-7.5442,12.9538,0;-8.0442,12.0878,0;-8.2272,12.7708,0;1.5069,-1.0206,0;.7402,-1.6627,0;-7.1782,11.5878,0;-6.6782,12.4538,0;-6.3122,11.0878,0;-5.8122,11.9538,0;-5.4462,10.5878,0;-4.9462,11.4538,0;-4.5801,10.0878,0;-4.0801,10.9538,0;-3.7141,9.5878,0;-3.2141,10.4538,0;-2.8481,9.0878,0;-2.3481,9.9538,0;-1.9821,8.5878,0;-1.4821,9.4538,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;.433,7.2708,0;-.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;
Duplicates	CHEMBL102194_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p7.sdf