CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111256_s0_p0 (12242)

Formula C₁₈H₂₃N₃O₅

MW 361.4

InChIKey CNIMZQKMKGFYNZ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.37

logP 2.1036

PSA 123.08

MR 97.1959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.85278

PM7_Total_Energy_ev -4556.18143

PM7_Electronic_Energy_ev -37211.44191

PM7_Dipole_Debye 3.26366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 344.73

PM7_COSMO_Volue_cubic_ang 440.16

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.231721257142857

OPENEYE_Name 1-[2-[[(2~{S})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]amino]ethyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCCNCC(COc2cc(cc(c2)O)O)O

Canonical_SMILES O[C@H](COc1cc(O)cc(c1)O)CNCCNC(=O)Nc1ccccc1

InChI 1/C18H23N3O5/c22-14-8-15(23)10-17(9-14)26-12-16(24)11-19-6-7-20-18(25)21-13-4-2-1-3-5-13/h1-5,8-10,16,19,22-24H,6-7,11-12H2,(H2,20,21,25)/f/h20-21H

InChI_3D 1S/C18H23N3O5/c22-14-8-15(23)10-17(9-14)26-12-16(24)11-19-6-7-20-18(25)21-13-4-2-1-3-5-13/h1-5,8-10,16,19,22-24H,6-7,11-12H2,(H2,20,21,25)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,15,14,6,7,8,16,17,9,10,11,18,12,13,21,20,19,23,24,25,22,26/E:(2,3)(4,5)(9,10)(14,15)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16s17;s9s13;s13s14;s15s16;d13;s10;s11;s18;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,11.5156,0;5.2036,10.013,0;4.3361,11.5155,0;0,2.0104,0;6.0741,10.5156,0;5.2066,12.0181,0;4.3301,10.5104,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,7.0104,0;3.4641,9.0104,0;3.4641,8.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;6.9408,10.0168,0;5.208,13.0181,0;2.4641,8.0104,0;3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,11.7656,0;5.205,9.513,0;3.9038,11.7668,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;3.9641,7.0104,0;2.9641,7.0104,0;2.9641,9.0104,0;3.9641,9.0104,0;3.9641,8.0104,0;-.433,3.2604,0;.433,4.7604,0;3.8971,5.7604,0;7.3735,10.2675,0;4.7754,13.2688,0;2.2141,7.5774,0;

Duplicates CHEMBL111256_s0_p0;CHEMBL1201976_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p0.sdf

Formula	C₁₈H₂₃N₃O₅
MW	361.4
InChIKey	CNIMZQKMKGFYNZ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.37
logP	2.1036
PSA	123.08
MR	97.1959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.85278
PM7_Total_Energy_ev	-4556.18143
PM7_Electronic_Energy_ev	-37211.44191
PM7_Dipole_Debye	3.26366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	344.73
PM7_COSMO_Volue_cubic_ang	440.16
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.231721257142857
OPENEYE_Name	1-[2-[[(2~{S})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]amino]ethyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCCNCC(COc2cc(cc(c2)O)O)O
Canonical_SMILES	O[C@H](COc1cc(O)cc(c1)O)CNCCNC(=O)Nc1ccccc1
InChI	1/C18H23N3O5/c22-14-8-15(23)10-17(9-14)26-12-16(24)11-19-6-7-20-18(25)21-13-4-2-1-3-5-13/h1-5,8-10,16,19,22-24H,6-7,11-12H2,(H2,20,21,25)/f/h20-21H
InChI_3D	1S/C18H23N3O5/c22-14-8-15(23)10-17(9-14)26-12-16(24)11-19-6-7-20-18(25)21-13-4-2-1-3-5-13/h1-5,8-10,16,19,22-24H,6-7,11-12H2,(H2,20,21,25)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,15,14,6,7,8,16,17,9,10,11,18,12,13,21,20,19,23,24,25,22,26/E:(2,3)(4,5)(9,10)(14,15)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16s17;s9s13;s13s14;s15s16;d13;s10;s11;s18;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,11.5156,0;5.2036,10.013,0;4.3361,11.5155,0;0,2.0104,0;6.0741,10.5156,0;5.2066,12.0181,0;4.3301,10.5104,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,7.0104,0;3.4641,9.0104,0;3.4641,8.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;6.9408,10.0168,0;5.208,13.0181,0;2.4641,8.0104,0;3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,11.7656,0;5.205,9.513,0;3.9038,11.7668,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;3.9641,7.0104,0;2.9641,7.0104,0;2.9641,9.0104,0;3.9641,9.0104,0;3.9641,8.0104,0;-.433,3.2604,0;.433,4.7604,0;3.8971,5.7604,0;7.3735,10.2675,0;4.7754,13.2688,0;2.2141,7.5774,0;
Duplicates	CHEMBL111256_s0_p0;CHEMBL1201976_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p0.sdf