CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110672_p0 (11543)

Formula C₂₈H₃₇N₃O₆

MW 511.62

InChIKey DZCLXCJXXAQLFM-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 4.8077

PSA 132.14

MR 144.367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.29735

PM7_Total_Energy_ev -6268.51877

PM7_Electronic_Energy_ev -55257.04951

PM7_Dipole_Debye 5.12712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 550.44

PM7_COSMO_Volue_cubic_ang 631.1

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.964094811873454

OPENEYE_Name (2~{S},3~{R})-3-amino-4-cyclohexyl-2-hydroxy-~{N}-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]butanamide

SMILES c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CC3CCCCC3)N)O

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2ccc(cc2)NC(=O)[C@H]([C@@H](CC2CCCCC2)N)O)cc(c1OC)OC

InChI 1/C28H37N3O6/c1-35-23-16-19(17-24(36-2)27(23)37-3)9-14-25(32)30-20-10-12-21(13-11-20)31-28(34)26(33)22(29)15-18-7-5-4-6-8-18/h9-14,16-18,22,26,33H,4-8,15,29H2,1-3H3,(H,30,32)(H,31,34)/f/h30-31H

InChI_3D 1S/C28H37N3O6/c1-35-23-16-19(17-24(36-2)27(23)37-3)9-14-25(32)30-20-10-12-21(13-11-20)31-28(34)26(33)22(29)15-18-7-5-4-6-8-18/h9-14,16-18,22,26,33H,4-8,15,29H2,1-3H3,(H,30,32)(H,31,34)/b14-9+/t22-,26+/m1/s1

AuxInfo 1/1/N:23,24,25,17,18,19,20,21,13,1,2,3,4,14,26,5,6,22,7,8,9,28,10,11,15,27,12,16,29,30,31,32,34,33,35,36,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(16,17)(23,24)(35,36)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;s17;s17;s18;s19;s20s21;;;;s22;s16;s26s27;s28;s8s15;s9s16;d15;d16;s27;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-4.4975,0;.8646,-4.4975,0;1.7321,-4,0;;0,2.0104,0;2.5996,-5.5027,0;.8646,-5.5027,0;1.7321,-6.0104,0;1.7321,-3,0;.866,-2.5,0;.866,-1.5,0;-.866,3.5104,0;.4293,9.7979,0;.7722,8.8585,0;-.5547,9.9764,0;.1245,8.0898,0;-1.2024,9.2076,0;-.866,8.2604,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;0,-1,0;0,3.0104,0;1.7321,-1,0;-1.7321,3.0104,0;-1.866,4.5104,0;3.467,-6.0001,0;-.0029,-6.0001,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.2469,0;.4319,-4.2469,0;2.1651,-2.75,0;.433,-2.75,0;.4307,10.2979,0;.9217,9.8842,0;1.2052,9.1085,0;1.0932,8.4752,0;-.987,10.2276,0;-.3819,10.4455,0;.5575,7.8398,0;-.0456,7.6196,0;-1.6368,8.9602,0;-1.5222,9.5919,0;-1.3588,8.1755,0;4.0803,-5.0653,0;4.5829,-5.9299,0;4.7639,-5.2463,0;-.6162,-5.0653,0;-1.1188,-5.9299,0;-1.2998,-5.2463,0;2.8481,-7.0774,0;2.3481,-7.9434,0;3.0311,-7.7604,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-.433,-1.25,0;.433,3.2604,0;-2.116,4.0774,0;

Duplicates CHEMBL110672_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p0.sdf

Formula	C₂₈H₃₇N₃O₆
MW	511.62
InChIKey	DZCLXCJXXAQLFM-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	4.8077
PSA	132.14
MR	144.367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.29735
PM7_Total_Energy_ev	-6268.51877
PM7_Electronic_Energy_ev	-55257.04951
PM7_Dipole_Debye	5.12712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	550.44
PM7_COSMO_Volue_cubic_ang	631.1
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.964094811873454
OPENEYE_Name	(2~{S},3~{R})-3-amino-4-cyclohexyl-2-hydroxy-~{N}-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]butanamide
SMILES	c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CC3CCCCC3)N)O
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2ccc(cc2)NC(=O)[C@H]([C@@H](CC2CCCCC2)N)O)cc(c1OC)OC
InChI	1/C28H37N3O6/c1-35-23-16-19(17-24(36-2)27(23)37-3)9-14-25(32)30-20-10-12-21(13-11-20)31-28(34)26(33)22(29)15-18-7-5-4-6-8-18/h9-14,16-18,22,26,33H,4-8,15,29H2,1-3H3,(H,30,32)(H,31,34)/f/h30-31H
InChI_3D	1S/C28H37N3O6/c1-35-23-16-19(17-24(36-2)27(23)37-3)9-14-25(32)30-20-10-12-21(13-11-20)31-28(34)26(33)22(29)15-18-7-5-4-6-8-18/h9-14,16-18,22,26,33H,4-8,15,29H2,1-3H3,(H,30,32)(H,31,34)/b14-9+/t22-,26+/m1/s1
AuxInfo	1/1/N:23,24,25,17,18,19,20,21,13,1,2,3,4,14,26,5,6,22,7,8,9,28,10,11,15,27,12,16,29,30,31,32,34,33,35,36,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(16,17)(23,24)(35,36)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;s17;s17;s18;s19;s20s21;;;;s22;s16;s26s27;s28;s8s15;s9s16;d15;d16;s27;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-4.4975,0;.8646,-4.4975,0;1.7321,-4,0;;0,2.0104,0;2.5996,-5.5027,0;.8646,-5.5027,0;1.7321,-6.0104,0;1.7321,-3,0;.866,-2.5,0;.866,-1.5,0;-.866,3.5104,0;.4293,9.7979,0;.7722,8.8585,0;-.5547,9.9764,0;.1245,8.0898,0;-1.2024,9.2076,0;-.866,8.2604,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;0,-1,0;0,3.0104,0;1.7321,-1,0;-1.7321,3.0104,0;-1.866,4.5104,0;3.467,-6.0001,0;-.0029,-6.0001,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.2469,0;.4319,-4.2469,0;2.1651,-2.75,0;.433,-2.75,0;.4307,10.2979,0;.9217,9.8842,0;1.2052,9.1085,0;1.0932,8.4752,0;-.987,10.2276,0;-.3819,10.4455,0;.5575,7.8398,0;-.0456,7.6196,0;-1.6368,8.9602,0;-1.5222,9.5919,0;-1.3588,8.1755,0;4.0803,-5.0653,0;4.5829,-5.9299,0;4.7639,-5.2463,0;-.6162,-5.0653,0;-1.1188,-5.9299,0;-1.2998,-5.2463,0;2.8481,-7.0774,0;2.3481,-7.9434,0;3.0311,-7.7604,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-.433,-1.25,0;.433,3.2604,0;-2.116,4.0774,0;
Duplicates	CHEMBL110672_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p0.sdf