CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102194_p0 (2352)

Formula C₃₀H₄₆N₄O₆S

MW 590.78

InChIKey FWCXTGWPWWYCFC-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 6.1779

PSA 148.61

MR 165.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.35431

PM7_Total_Energy_ev -6999.73084

PM7_Electronic_Energy_ev -67072.12355

PM7_Dipole_Debye 11.98895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 636.66

PM7_COSMO_Volue_cubic_ang 735.39

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.5228899427789524

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

SMILES c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)CNCC(COc3ccc(cc3)O)O

Canonical_SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[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)/f/h32-33H

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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;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;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;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;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;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;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;.433,7.2708,0;-.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;

Duplicates CHEMBL102194_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p0.sdf

Formula	C₃₀H₄₆N₄O₆S
MW	590.78
InChIKey	FWCXTGWPWWYCFC-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	6.1779
PSA	148.61
MR	165.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.35431
PM7_Total_Energy_ev	-6999.73084
PM7_Electronic_Energy_ev	-67072.12355
PM7_Dipole_Debye	11.98895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	636.66
PM7_COSMO_Volue_cubic_ang	735.39
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.5228899427789524
OPENEYE_Name	1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-octyl-urea
SMILES	c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)CNCC(COc3ccc(cc3)O)O
Canonical_SMILES	CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[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)/f/h32-33H
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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;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;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;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;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;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;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;.433,7.2708,0;-.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;
Duplicates	CHEMBL102194_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102194_p0.sdf