CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101520_p0 (1610)

Formula C₃₁H₄₈N₄O₆S

MW 604.8

InChIKey YIMXSYRPWFJSFY-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 92

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 4.37

logP 6.4863

PSA 148.61

MR 170.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.05486

PM7_Total_Energy_ev -7149.83738

PM7_Electronic_Energy_ev -69745.34617

PM7_Dipole_Debye 11.32671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 654.15

PM7_COSMO_Volue_cubic_ang 756.44

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.4868256085256655

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

SMILES c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)CNCC(COc3ccc(c(c3)C)O)O

Canonical_SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](COc1ccc(c(c1)C)O)O

InChI 1/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/f/h33-34H

InChI_3D 1S/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/t27-/m0/s1

AuxInfo 1/1/N:20,19,22,23,24,25,26,27,1,2,3,5,6,4,14,15,28,16,17,7,21,29,30,8,18,9,31,10,12,11,13,35,34,33,32,40,39,36,37,38,41,42/E:(9,10)(12,13)(15,16)(18,19)(39,40)/F:m/E:m/CRV:42.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;;;;s14;s15;s14s15;s8;;s18;s20;s22;s23;s24;s25;s26;s27;;;s29s30;s16s17;s9s13;s13s28;s21s29;d13;;;s11;s31;s10s30;s12s32d37d38;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s39;s40;/rC:.8675,5.5233,0;-.8675,5.5233,0;5.4042,.2866,0;5.7489,1.2309,0;.8675,4.5181,0;-.8675,4.5181,0;7.034,-.3083,0;7.3787,.6359,0;0,6.0208,0;6.0485,-.4782,0;6.7379,1.4103,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3642,.8057,0;-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;7.0808,2.3497,0;3.9083,-2.7479,0;5.7055,-1.4176,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;4.9118,.1996,0;5.4267,1.6133,0;1.3012,4.2694,0;-1.3012,4.2694,0;7.3544,-.6921,0;-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;8.2793,1.2984,0;8.449,.3129,0;8.8569,.8906,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;.433,7.2708,0;-.433,8.7708,0;1.5942,-2.578,0;6.7598,2.733,0;3.5249,-3.0689,0;

Duplicates CHEMBL101520_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p0.sdf

Formula	C₃₁H₄₈N₄O₆S
MW	604.8
InChIKey	YIMXSYRPWFJSFY-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	92
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	4.37
logP	6.4863
PSA	148.61
MR	170.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.05486
PM7_Total_Energy_ev	-7149.83738
PM7_Electronic_Energy_ev	-69745.34617
PM7_Dipole_Debye	11.32671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	654.15
PM7_COSMO_Volue_cubic_ang	756.44
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.4868256085256655
OPENEYE_Name	1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxy-3-methyl-phenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-octyl-urea
SMILES	c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)CNCC(COc3ccc(c(c3)C)O)O
Canonical_SMILES	CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](COc1ccc(c(c1)C)O)O
InChI	1/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/f/h33-34H
InChI_3D	1S/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/t27-/m0/s1
AuxInfo	1/1/N:20,19,22,23,24,25,26,27,1,2,3,5,6,4,14,15,28,16,17,7,21,29,30,8,18,9,31,10,12,11,13,35,34,33,32,40,39,36,37,38,41,42/E:(9,10)(12,13)(15,16)(18,19)(39,40)/F:m/E:m/CRV:42.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;;;;s14;s15;s14s15;s8;;s18;s20;s22;s23;s24;s25;s26;s27;;;s29s30;s16s17;s9s13;s13s28;s21s29;d13;;;s11;s31;s10s30;s12s32d37d38;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s39;s40;/rC:.8675,5.5233,0;-.8675,5.5233,0;5.4042,.2866,0;5.7489,1.2309,0;.8675,4.5181,0;-.8675,4.5181,0;7.034,-.3083,0;7.3787,.6359,0;0,6.0208,0;6.0485,-.4782,0;6.7379,1.4103,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3642,.8057,0;-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;7.0808,2.3497,0;3.9083,-2.7479,0;5.7055,-1.4176,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;4.9118,.1996,0;5.4267,1.6133,0;1.3012,4.2694,0;-1.3012,4.2694,0;7.3544,-.6921,0;-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;8.2793,1.2984,0;8.449,.3129,0;8.8569,.8906,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;.433,7.2708,0;-.433,8.7708,0;1.5942,-2.578,0;6.7598,2.733,0;3.5249,-3.0689,0;
Duplicates	CHEMBL101520_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p0.sdf