CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106001_p7 (6284)

Formula C₂₈H₄₄N₃O₆

MW 518.67

InChIKey ZBJMJBCUJOLNSJ-IPUQORLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 2.9928

PSA 133.76

MR 144.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.32836

PM7_Total_Energy_ev -6357.5983

PM7_Electronic_Energy_ev -58071.27134

PM7_Dipole_Debye 34.626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -3.493

PM7_COSMO_Area_square_ang 562.99

PM7_COSMO_Volue_cubic_ang 649.02

PM7_Electron_Affinity_ev 3.493

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -6.861

PM7_Electronigativity_ev 6.861

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 6.988319625890736

OPENEYE_Name [(1~{R},2~{S})-1-(cyclohexylmethyl)-2-hydroxy-3-oxo-3-[[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]cyclohexyl]amino]propyl]ammonium

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)NC2CCC(CC2)NC(=O)C(C(CC3CCCCC3)[NH3+])O

Canonical_SMILES COc1cc(/C=C/C(=O)N[C@@H]2CC[C@H](CC2)NC(=O)[C@H]([C@@H](CC2CCCCC2)[NH3+])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)/p+1/fC28H44N3O6/h29-31H/q+1

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)/p+1/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;6.9598,-2.4671,0;13.0467,-.4272,0;12.4068,-1.1958,0;12.7064,.5132,0;11.4167,-1.0222,0;11.7164,.6867,0;3.8874,-1.3564,0;3.5878,-3.0654,0;4.8775,-1.53,0;4.5779,-3.239,0;11.0665,-.08,0;3.2476,-2.125,0;5.2278,-2.4722,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;9.5535,-.9595,0;7.8244,-1.9646,0;8.6889,-1.462,0;8.1864,-.5975,0;1.7321,-3,0;6.0923,-1.9696,0;0,-3,0;6.9628,-3.4671,0;8.3269,-2.8291,0;-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;13.4797,-.1772,0;13.3688,-.8096,0;12.8406,-1.4445,0;12.2367,-1.666,0;12.7064,1.0132,0;13.1989,.5995,0;11.4182,-1.5222,0;10.9248,-1.1114,0;11.2841,.938,0;11.8878,1.1564,0;3.4537,-1.1077,0;4.0575,-.8863,0;3.5878,-3.5654,0;3.0953,-3.1517,0;4.8761,-1.03,0;5.3695,-1.4408,0;5.0102,-3.4903,0;4.4064,-3.7087,0;10.7455,.3033,0;2.9255,-1.7426,0;5.5488,-2.8555,0;-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;9.3022,-.5272,0;9.8048,-1.3918,0;7.5731,-1.5323,0;8.9402,-1.8943,0;7.7541,-.8487,0;8.6187,-.3462,0;1.7321,-3.5,0;6.0909,-1.4696,0;8.0782,-3.2629,0;7.9351,-.1652,0;

Duplicates CHEMBL106001_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p7.sdf

Formula	C₂₈H₄₄N₃O₆
MW	518.67
InChIKey	ZBJMJBCUJOLNSJ-IPUQORLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	2.9928
PSA	133.76
MR	144.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.32836
PM7_Total_Energy_ev	-6357.5983
PM7_Electronic_Energy_ev	-58071.27134
PM7_Dipole_Debye	34.626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-3.493
PM7_COSMO_Area_square_ang	562.99
PM7_COSMO_Volue_cubic_ang	649.02
PM7_Electron_Affinity_ev	3.493
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-6.861
PM7_Electronigativity_ev	6.861
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	6.988319625890736
OPENEYE_Name	[(1~{R},2~{S})-1-(cyclohexylmethyl)-2-hydroxy-3-oxo-3-[[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]cyclohexyl]amino]propyl]ammonium
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)NC2CCC(CC2)NC(=O)C(C(CC3CCCCC3)[NH3+])O
Canonical_SMILES	COc1cc(/C=C/C(=O)N[C@@H]2CC[C@H](CC2)NC(=O)[C@H]([C@@H](CC2CCCCC2)[NH3+])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)/p+1/fC28H44N3O6/h29-31H/q+1
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)/p+1/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;6.9598,-2.4671,0;13.0467,-.4272,0;12.4068,-1.1958,0;12.7064,.5132,0;11.4167,-1.0222,0;11.7164,.6867,0;3.8874,-1.3564,0;3.5878,-3.0654,0;4.8775,-1.53,0;4.5779,-3.239,0;11.0665,-.08,0;3.2476,-2.125,0;5.2278,-2.4722,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;9.5535,-.9595,0;7.8244,-1.9646,0;8.6889,-1.462,0;8.1864,-.5975,0;1.7321,-3,0;6.0923,-1.9696,0;0,-3,0;6.9628,-3.4671,0;8.3269,-2.8291,0;-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;13.4797,-.1772,0;13.3688,-.8096,0;12.8406,-1.4445,0;12.2367,-1.666,0;12.7064,1.0132,0;13.1989,.5995,0;11.4182,-1.5222,0;10.9248,-1.1114,0;11.2841,.938,0;11.8878,1.1564,0;3.4537,-1.1077,0;4.0575,-.8863,0;3.5878,-3.5654,0;3.0953,-3.1517,0;4.8761,-1.03,0;5.3695,-1.4408,0;5.0102,-3.4903,0;4.4064,-3.7087,0;10.7455,.3033,0;2.9255,-1.7426,0;5.5488,-2.8555,0;-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;9.3022,-.5272,0;9.8048,-1.3918,0;7.5731,-1.5323,0;8.9402,-1.8943,0;7.7541,-.8487,0;8.6187,-.3462,0;1.7321,-3.5,0;6.0909,-1.4696,0;8.0782,-3.2629,0;7.9351,-.1652,0;
Duplicates	CHEMBL106001_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106001_p7.sdf