CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101827_s0 (1966)

Formula C₂₂H₃₂N₂O₄

MW 388.51

InChIKey JUXWHMIVLACNHL-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.5513

PSA 95.5

MR 111.987

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.8328

PM7_Total_Energy_ev -4689.45231

PM7_Electronic_Energy_ev -37794.22475

PM7_Dipole_Debye 1.82653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 463.69

PM7_COSMO_Volue_cubic_ang 507.64

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.714312685459941

OPENEYE_Name (~{E})-3-[4-[[(1~{R})-1-(butylcarbamoyl)heptyl]carbamoyl]phenyl]prop-2-enoic acid

SMILES c1cc(ccc1C=CC(=O)O)C(=O)NC(C(=O)NCCCC)CCCCCC

Canonical_SMILES CCCCCC[C@H](C(=O)NCCCC)NC(=O)c1ccc(cc1)/C=C/C(=O)O

InChI 1/C22H32N2O4/c1-3-5-7-8-9-19(22(28)23-16-6-4-2)24-21(27)18-13-10-17(11-14-18)12-15-20(25)26/h10-15,19H,3-9,16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/f/h23-25H

InChI_3D 1S/C22H32N2O4/c1-3-5-7-8-9-19(22(28)23-16-6-4-2)24-21(27)18-13-10-17(11-14-18)12-15-20(25)26/h10-15,19H,3-9,16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/b15-12+/t19-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,19,17,18,20,1,2,7,3,4,8,21,5,6,22,10,9,11,24,23,26,28,25,27/E:(10,11)(13,14)(25,26)/F:12,13,14,15,16,19,17,18,20,1,2,7,3,4,8,21,5,6,22,10,9,11,24,23,28,26,25,27/E:(10,11)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s6;s8;;;;s12;s13;s14;s16;s17;s15;s18;s19;s11s20;s9s22;s11s21;d9;d10;d11;s10;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.866,-2.5,0;-1.866,4.5104,0;4.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;1.134,5.5104,0;.134,5.5104,0;-4.366,5.3764,0;-.866,5.5104,0;-3.366,5.3764,0;-.866,4.5104,0;-.866,3.5104,0;-2.366,5.3764,0;.866,3.5104,0;0,-3,0;-2.366,3.6444,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;4.134,5.0104,0;4.134,6.0104,0;4.634,5.5104,0;-6.366,5.8764,0;-6.366,4.8764,0;-6.866,5.3764,0;3.134,6.0104,0;3.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,6.0104,0;2.134,5.0104,0;1.134,6.0104,0;1.134,5.0104,0;.134,6.0104,0;.134,5.0104,0;-4.366,4.8764,0;-4.366,5.8764,0;-1.366,5.5104,0;-.866,6.0104,0;-3.366,4.8764,0;-3.366,5.8764,0;-.366,4.5104,0;-1.299,3.2604,0;-2.116,5.8094,0;1.7321,-3.5,0;

Duplicates CHEMBL101827_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101827_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101827_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101827_s0.sdf

Formula	C₂₂H₃₂N₂O₄
MW	388.51
InChIKey	JUXWHMIVLACNHL-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.5513
PSA	95.5
MR	111.987
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.8328
PM7_Total_Energy_ev	-4689.45231
PM7_Electronic_Energy_ev	-37794.22475
PM7_Dipole_Debye	1.82653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	463.69
PM7_COSMO_Volue_cubic_ang	507.64
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.714312685459941
OPENEYE_Name	(~{E})-3-[4-[[(1~{R})-1-(butylcarbamoyl)heptyl]carbamoyl]phenyl]prop-2-enoic acid
SMILES	c1cc(ccc1C=CC(=O)O)C(=O)NC(C(=O)NCCCC)CCCCCC
Canonical_SMILES	CCCCCC[C@H](C(=O)NCCCC)NC(=O)c1ccc(cc1)/C=C/C(=O)O
InChI	1/C22H32N2O4/c1-3-5-7-8-9-19(22(28)23-16-6-4-2)24-21(27)18-13-10-17(11-14-18)12-15-20(25)26/h10-15,19H,3-9,16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/f/h23-25H
InChI_3D	1S/C22H32N2O4/c1-3-5-7-8-9-19(22(28)23-16-6-4-2)24-21(27)18-13-10-17(11-14-18)12-15-20(25)26/h10-15,19H,3-9,16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/b15-12+/t19-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,19,17,18,20,1,2,7,3,4,8,21,5,6,22,10,9,11,24,23,26,28,25,27/E:(10,11)(13,14)(25,26)/F:12,13,14,15,16,19,17,18,20,1,2,7,3,4,8,21,5,6,22,10,9,11,24,23,28,26,25,27/E:(10,11)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s6;s8;;;;s12;s13;s14;s16;s17;s15;s18;s19;s11s20;s9s22;s11s21;d9;d10;d11;s10;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.866,-2.5,0;-1.866,4.5104,0;4.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;1.134,5.5104,0;.134,5.5104,0;-4.366,5.3764,0;-.866,5.5104,0;-3.366,5.3764,0;-.866,4.5104,0;-.866,3.5104,0;-2.366,5.3764,0;.866,3.5104,0;0,-3,0;-2.366,3.6444,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;4.134,5.0104,0;4.134,6.0104,0;4.634,5.5104,0;-6.366,5.8764,0;-6.366,4.8764,0;-6.866,5.3764,0;3.134,6.0104,0;3.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,6.0104,0;2.134,5.0104,0;1.134,6.0104,0;1.134,5.0104,0;.134,6.0104,0;.134,5.0104,0;-4.366,4.8764,0;-4.366,5.8764,0;-1.366,5.5104,0;-.866,6.0104,0;-3.366,4.8764,0;-3.366,5.8764,0;-.366,4.5104,0;-1.299,3.2604,0;-2.116,5.8094,0;1.7321,-3.5,0;
Duplicates	CHEMBL101827_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101827_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101827_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101827_s0.sdf