CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188155_p0 (2530103)

Formula C₂₇H₂₉NO₅

MW 447.53

InChIKey MHERTWRNBUTCFM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.8573

PSA 88.02

MR 130.199

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.00433

PM7_Total_Energy_ev -5369.34379

PM7_Electronic_Energy_ev -46083.23472

PM7_Dipole_Debye 5.05234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 476.72

PM7_COSMO_Volue_cubic_ang 556

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.792903356550979

OPENEYE_Name (2~{R})-2-[[2,6-dimethoxy-4-[(~{E})-2-(3-phenylphenyl)vinyl]phenyl]methylamino]-3-hydroxy-2-methyl-propanoic acid

SMILES c1ccc(cc1)c2cccc(c2)C=Cc3cc(c(c(c3)OC)CNC(C(=O)O)(C)CO)OC

Canonical_SMILES OC[C@](C(=O)O)(NCc1c(OC)cc(cc1OC)/C=C/c1cccc(c1)c1ccccc1)C

InChI 1/C27H29NO5/c1-27(18-29,26(30)31)28-17-23-24(32-2)15-20(16-25(23)33-3)13-12-19-8-7-11-22(14-19)21-9-5-4-6-10-21/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H29NO5/c1-27(18-29,26(30)31)28-17-23-24(32-2)15-20(16-25(23)33-3)13-12-19-8-7-11-22(14-19)21-9-5-4-6-10-21/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/b13-12+/t27-/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,8,5,6,7,19,20,9,10,11,25,26,14,15,12,13,16,17,18,21,27,28,31,29,30,32,33/E:(2,3)(5,6)(9,10)(15,16)(24,25)(30,31)(32,33)/F:22,23,24,1,2,3,4,8,5,6,7,19,20,9,10,11,25,26,14,15,12,13,16,17,18,21,27,28,31,30,29,32,33/E:(2,3)(5,6)(9,10)(15,16)(24,25)(32,33)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9s12;d8s9;d10s11;;s10d16;d11s16;s14;s15w19;;;;;s16;;s21s22s26;s25s27;d21;s21;s26;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;-.0001,5.0156,0;-.8698,3.5143,0;-3.4709,6.0244,0;-2.6034,7.5271,0;0,2.0104,0;0,3.0104,0;-.8743,4.5194,0;-2.6034,6.5219,0;-4.3384,7.5271,0;-4.3384,6.5219,0;-3.4709,8.0348,0;-1.7396,5.0207,0;-1.7381,6.0207,0;-6.0793,10.522,0;-5.0764,9.5249,0;-5.2023,5.0207,0;-2.6049,9.5348,0;-5.2059,8.0245,0;-7.0764,9.519,0;-6.0764,9.522,0;-6.0734,8.522,0;-5.2148,11.0245,0;-6.9468,11.0194,0;-8.0764,9.5161,0;-5.2037,6.0207,0;-3.4709,9.0348,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-1.3024,3.2636,0;-3.4709,5.5244,0;-2.1697,7.7758,0;-2.1729,4.7713,0;-1.3047,6.27,0;-5.0778,10.0249,0;-5.0749,9.0249,0;-4.5764,9.5264,0;-4.7023,5.0214,0;-5.7023,5.0199,0;-5.2015,4.5207,0;-2.3549,9.1018,0;-2.8549,9.9678,0;-2.1719,9.7848,0;-4.9572,8.4583,0;-5.4546,7.5908,0;-7.0778,10.019,0;-7.0749,9.019,0;-6.5057,8.2707,0;-6.9483,11.5194,0;-8.3276,9.9484,0;

Duplicates CHEMBL5188155_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188155_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188155_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188155_p0.sdf

Formula	C₂₇H₂₉NO₅
MW	447.53
InChIKey	MHERTWRNBUTCFM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.8573
PSA	88.02
MR	130.199
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.00433
PM7_Total_Energy_ev	-5369.34379
PM7_Electronic_Energy_ev	-46083.23472
PM7_Dipole_Debye	5.05234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	476.72
PM7_COSMO_Volue_cubic_ang	556
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.792903356550979
OPENEYE_Name	(2~{R})-2-[[2,6-dimethoxy-4-[(~{E})-2-(3-phenylphenyl)vinyl]phenyl]methylamino]-3-hydroxy-2-methyl-propanoic acid
SMILES	c1ccc(cc1)c2cccc(c2)C=Cc3cc(c(c(c3)OC)CNC(C(=O)O)(C)CO)OC
Canonical_SMILES	OC[C@](C(=O)O)(NCc1c(OC)cc(cc1OC)/C=C/c1cccc(c1)c1ccccc1)C
InChI	1/C27H29NO5/c1-27(18-29,26(30)31)28-17-23-24(32-2)15-20(16-25(23)33-3)13-12-19-8-7-11-22(14-19)21-9-5-4-6-10-21/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H29NO5/c1-27(18-29,26(30)31)28-17-23-24(32-2)15-20(16-25(23)33-3)13-12-19-8-7-11-22(14-19)21-9-5-4-6-10-21/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/b13-12+/t27-/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,8,5,6,7,19,20,9,10,11,25,26,14,15,12,13,16,17,18,21,27,28,31,29,30,32,33/E:(2,3)(5,6)(9,10)(15,16)(24,25)(30,31)(32,33)/F:22,23,24,1,2,3,4,8,5,6,7,19,20,9,10,11,25,26,14,15,12,13,16,17,18,21,27,28,31,30,29,32,33/E:(2,3)(5,6)(9,10)(15,16)(24,25)(32,33)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9s12;d8s9;d10s11;;s10d16;d11s16;s14;s15w19;;;;;s16;;s21s22s26;s25s27;d21;s21;s26;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;-.0001,5.0156,0;-.8698,3.5143,0;-3.4709,6.0244,0;-2.6034,7.5271,0;0,2.0104,0;0,3.0104,0;-.8743,4.5194,0;-2.6034,6.5219,0;-4.3384,7.5271,0;-4.3384,6.5219,0;-3.4709,8.0348,0;-1.7396,5.0207,0;-1.7381,6.0207,0;-6.0793,10.522,0;-5.0764,9.5249,0;-5.2023,5.0207,0;-2.6049,9.5348,0;-5.2059,8.0245,0;-7.0764,9.519,0;-6.0764,9.522,0;-6.0734,8.522,0;-5.2148,11.0245,0;-6.9468,11.0194,0;-8.0764,9.5161,0;-5.2037,6.0207,0;-3.4709,9.0348,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-1.3024,3.2636,0;-3.4709,5.5244,0;-2.1697,7.7758,0;-2.1729,4.7713,0;-1.3047,6.27,0;-5.0778,10.0249,0;-5.0749,9.0249,0;-4.5764,9.5264,0;-4.7023,5.0214,0;-5.7023,5.0199,0;-5.2015,4.5207,0;-2.3549,9.1018,0;-2.8549,9.9678,0;-2.1719,9.7848,0;-4.9572,8.4583,0;-5.4546,7.5908,0;-7.0778,10.019,0;-7.0749,9.019,0;-6.5057,8.2707,0;-6.9483,11.5194,0;-8.3276,9.9484,0;
Duplicates	CHEMBL5188155_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188155_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188155_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188155_p0.sdf