CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106001_p0 (6283)

Formula C₂₈H₄₃N₃O₆

MW 517.66

InChIKey ZBJMJBCUJOLNSJ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 82

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 4.28

logP 4.4099

PSA 132.14

MR 143.373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.54488

PM7_Total_Energy_ev -6350.50175

PM7_Electronic_Energy_ev -58778.82978

PM7_Dipole_Debye 5.48949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 557.73

PM7_COSMO_Volue_cubic_ang 655.67

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.9785492674858225

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

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)NC2CCC(CC2)NC(=O)C(C(CC3CCCCC3)N)O

Canonical_SMILES COc1cc(/C=C/C(=O)N[C@@H]2CC[C@H](CC2)NC(=O)[C@H]([C@@H](CC2CCCCC2)N)O)cc(c1OC)OC

InChI 1/C28H43N3O6/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/h9,14,16-18,20-22,26,33H,4-8,10-13,15,29H2,1-3H3,(H,30,32)(H,31,34)/f/h30-31H

InChI_3D 1S/C28H43N3O6/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/h9,14,16-18,20-22,26,33H,4-8,10-13,15,29H2,1-3H3,(H,30,32)(H,31,34)/b14-9+/t20-,21-,22-,26+/m1/s1

AuxInfo 1/1/N:23,24,25,11,12,13,14,15,7,16,17,18,19,8,26,1,2,20,3,21,22,28,4,5,9,27,6,10,29,30,31,32,34,33,35,36,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(16,17)(23,24)(35,36)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s18s19;;;;s20;s10;s26s27;s28;s9s21;s10s22;d9;d10;s27;s4s23;s5s24;s6s25;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;2.1502,-8.5438,0;.8365,-14.8275,0;.4963,-13.8871,0;1.8199,-15.0089,0;1.1462,-13.1203,0;2.4698,-14.242,0;-.3457,-5.6884,0;.9845,-4.5744,0;.2997,-6.459,0;1.6299,-5.3451,0;2.1363,-13.2938,0;0,-4.75,0;1.2908,-6.2913,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;2.1414,-11.5438,0;2.1473,-9.5438,0;2.1443,-10.5438,0;1.1443,-10.5409,0;0,-3,0;1.2856,-8.0413,0;-1.7321,-3,0;3.0177,-8.0464,0;3.1473,-9.5468,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;.8335,-15.3275,0;.3437,-14.9124,0;.0626,-14.1358,0;.1764,-13.5028,0;2.2515,-15.2614,0;1.6457,-15.4775,0;.7139,-12.869,0;1.3177,-12.6506,0;2.905,-13.9958,0;2.7886,-14.6272,0;-.7779,-5.4371,0;-.6678,-6.0708,0;1.4175,-4.3244,0;.813,-4.1048,0;-.134,-6.7078,0;.4684,-6.9297,0;2.0636,-5.5938,0;1.9509,-4.9618,0;2.6292,-13.2104,0;-.4922,-4.6622,0;1.7833,-6.3776,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.6414,-11.5424,0;2.6414,-11.5453,0;1.6473,-9.5424,0;2.6443,-10.5453,0;.8931,-10.9732,0;.8956,-10.1072,0;.433,-2.75,0;.8519,-8.29,0;3.3985,-9.1145,0;

Duplicates CHEMBL106001_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p0.sdf

Formula	C₂₈H₄₃N₃O₆
MW	517.66
InChIKey	ZBJMJBCUJOLNSJ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	82
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	4.28
logP	4.4099
PSA	132.14
MR	143.373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.54488
PM7_Total_Energy_ev	-6350.50175
PM7_Electronic_Energy_ev	-58778.82978
PM7_Dipole_Debye	5.48949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	557.73
PM7_COSMO_Volue_cubic_ang	655.67
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.9785492674858225
OPENEYE_Name	(2~{S},3~{R})-3-amino-4-cyclohexyl-2-hydroxy-~{N}-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]cyclohexyl]butanamide
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)NC2CCC(CC2)NC(=O)C(C(CC3CCCCC3)N)O
Canonical_SMILES	COc1cc(/C=C/C(=O)N[C@@H]2CC[C@H](CC2)NC(=O)[C@H]([C@@H](CC2CCCCC2)N)O)cc(c1OC)OC
InChI	1/C28H43N3O6/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/h9,14,16-18,20-22,26,33H,4-8,10-13,15,29H2,1-3H3,(H,30,32)(H,31,34)/f/h30-31H
InChI_3D	1S/C28H43N3O6/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/h9,14,16-18,20-22,26,33H,4-8,10-13,15,29H2,1-3H3,(H,30,32)(H,31,34)/b14-9+/t20-,21-,22-,26+/m1/s1
AuxInfo	1/1/N:23,24,25,11,12,13,14,15,7,16,17,18,19,8,26,1,2,20,3,21,22,28,4,5,9,27,6,10,29,30,31,32,34,33,35,36,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(16,17)(23,24)(35,36)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s18s19;;;;s20;s10;s26s27;s28;s9s21;s10s22;d9;d10;s27;s4s23;s5s24;s6s25;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;2.1502,-8.5438,0;.8365,-14.8275,0;.4963,-13.8871,0;1.8199,-15.0089,0;1.1462,-13.1203,0;2.4698,-14.242,0;-.3457,-5.6884,0;.9845,-4.5744,0;.2997,-6.459,0;1.6299,-5.3451,0;2.1363,-13.2938,0;0,-4.75,0;1.2908,-6.2913,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;2.1414,-11.5438,0;2.1473,-9.5438,0;2.1443,-10.5438,0;1.1443,-10.5409,0;0,-3,0;1.2856,-8.0413,0;-1.7321,-3,0;3.0177,-8.0464,0;3.1473,-9.5468,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;.8335,-15.3275,0;.3437,-14.9124,0;.0626,-14.1358,0;.1764,-13.5028,0;2.2515,-15.2614,0;1.6457,-15.4775,0;.7139,-12.869,0;1.3177,-12.6506,0;2.905,-13.9958,0;2.7886,-14.6272,0;-.7779,-5.4371,0;-.6678,-6.0708,0;1.4175,-4.3244,0;.813,-4.1048,0;-.134,-6.7078,0;.4684,-6.9297,0;2.0636,-5.5938,0;1.9509,-4.9618,0;2.6292,-13.2104,0;-.4922,-4.6622,0;1.7833,-6.3776,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.6414,-11.5424,0;2.6414,-11.5453,0;1.6473,-9.5424,0;2.6443,-10.5453,0;.8931,-10.9732,0;.8956,-10.1072,0;.433,-2.75,0;.8519,-8.29,0;3.3985,-9.1145,0;
Duplicates	CHEMBL106001_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p0.sdf