CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108791_p0 (9421)

Formula C₂₇H₃₇N₃O₄

MW 467.61

InChIKey MQAARQYZGDXVPR-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 5.1

PSA 113.68

MR 135.872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.12288

PM7_Total_Energy_ev -5556.90882

PM7_Electronic_Energy_ev -48085.69843

PM7_Dipole_Debye 3.63309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 524.95

PM7_COSMO_Volue_cubic_ang 591.17

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.4597049734427814

OPENEYE_Name (2~{S},3~{R})-3-amino-4-cyclohexyl-~{N}-[4-[3-(4-ethoxyphenyl)propanoylamino]phenyl]-2-hydroxy-butanamide

SMILES c1cc(ccc1CCC(=O)Nc2ccc(cc2)NC(=O)C(C(CC3CCCCC3)N)O)OCC

Canonical_SMILES CCOc1ccc(cc1)CCC(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CC1CCCCC1)N)O

InChI 1/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/t24-,26+/m1/s1

AuxInfo 1/1/N:21,25,15,16,17,18,19,1,2,22,3,4,5,6,7,8,23,24,9,20,10,11,12,27,13,26,14,28,29,30,31,33,32,34/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s18s19;;s9;s13s22;s20;s21;s14;s24s26;s27;s10s13;s11s14;d13;d14;s26;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s33;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-4.9975,0;-.0015,-4.9975,0;1.7335,-6.0027,0;-.0015,-6.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5,0;.866,-6.5104,0;0,2.0104,0;0,-3,0;1.7321,-8.0104,0;.4368,-14.2979,0;.0939,-13.3585,0;1.4207,-14.4764,0;.7415,-12.5898,0;2.0684,-13.7076,0;1.7321,-12.7604,0;-1.7321,4.0104,0;0,-1,0;0,-2,0;1.7321,-11.0104,0;-.866,3.5104,0;1.7321,-9.0104,0;1.7321,-10.0104,0;.7321,-10.0104,0;.866,-3.5,0;.866,-7.5104,0;-.866,-3.5,0;2.5981,-7.5104,0;2.7321,-9.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-4.7469,0;-.4341,-4.7469,0;2.1673,-6.2514,0;-.4352,-6.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4353,-14.7979,0;-.0557,-14.3842,0;-.3392,-13.6085,0;-.2272,-12.9752,0;1.853,-14.7276,0;1.2479,-14.9455,0;.3085,-12.3398,0;.9116,-12.1196,0;2.5029,-13.4602,0;2.3883,-14.0919,0;2.2248,-12.6755,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.2321,-11.0104,0;2.2321,-11.0104,0;-.616,3.9434,0;-1.116,3.0774,0;1.2321,-9.0104,0;2.2321,-10.0104,0;.4821,-10.4434,0;.4821,-9.5774,0;1.299,-3.25,0;.433,-7.7604,0;2.9821,-8.5774,0;

Duplicates CHEMBL108791_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p0.sdf

Formula	C₂₇H₃₇N₃O₄
MW	467.61
InChIKey	MQAARQYZGDXVPR-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	5.1
PSA	113.68
MR	135.872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.12288
PM7_Total_Energy_ev	-5556.90882
PM7_Electronic_Energy_ev	-48085.69843
PM7_Dipole_Debye	3.63309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	524.95
PM7_COSMO_Volue_cubic_ang	591.17
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.4597049734427814
OPENEYE_Name	(2~{S},3~{R})-3-amino-4-cyclohexyl-~{N}-[4-[3-(4-ethoxyphenyl)propanoylamino]phenyl]-2-hydroxy-butanamide
SMILES	c1cc(ccc1CCC(=O)Nc2ccc(cc2)NC(=O)C(C(CC3CCCCC3)N)O)OCC
Canonical_SMILES	CCOc1ccc(cc1)CCC(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CC1CCCCC1)N)O
InChI	1/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/t24-,26+/m1/s1
AuxInfo	1/1/N:21,25,15,16,17,18,19,1,2,22,3,4,5,6,7,8,23,24,9,20,10,11,12,27,13,26,14,28,29,30,31,33,32,34/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s18s19;;s9;s13s22;s20;s21;s14;s24s26;s27;s10s13;s11s14;d13;d14;s26;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s33;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-4.9975,0;-.0015,-4.9975,0;1.7335,-6.0027,0;-.0015,-6.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5,0;.866,-6.5104,0;0,2.0104,0;0,-3,0;1.7321,-8.0104,0;.4368,-14.2979,0;.0939,-13.3585,0;1.4207,-14.4764,0;.7415,-12.5898,0;2.0684,-13.7076,0;1.7321,-12.7604,0;-1.7321,4.0104,0;0,-1,0;0,-2,0;1.7321,-11.0104,0;-.866,3.5104,0;1.7321,-9.0104,0;1.7321,-10.0104,0;.7321,-10.0104,0;.866,-3.5,0;.866,-7.5104,0;-.866,-3.5,0;2.5981,-7.5104,0;2.7321,-9.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-4.7469,0;-.4341,-4.7469,0;2.1673,-6.2514,0;-.4352,-6.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4353,-14.7979,0;-.0557,-14.3842,0;-.3392,-13.6085,0;-.2272,-12.9752,0;1.853,-14.7276,0;1.2479,-14.9455,0;.3085,-12.3398,0;.9116,-12.1196,0;2.5029,-13.4602,0;2.3883,-14.0919,0;2.2248,-12.6755,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.2321,-11.0104,0;2.2321,-11.0104,0;-.616,3.9434,0;-1.116,3.0774,0;1.2321,-9.0104,0;2.2321,-10.0104,0;.4821,-10.4434,0;.4821,-9.5774,0;1.299,-3.25,0;.433,-7.7604,0;2.9821,-8.5774,0;
Duplicates	CHEMBL108791_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p0.sdf