CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110873_p7 (11778)

Formula C₂₉H₄₀N₃O₆

MW 526.65

InChIKey IMGVCZSILLUKID-WHPXIUAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

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 4.5

logP 3.7807

PSA 133.76

MR 150.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.02479

PM7_Total_Energy_ev -6425.51054

PM7_Electronic_Energy_ev -57487.51526

PM7_Dipole_Debye 32.6757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -3.535

PM7_COSMO_Area_square_ang 567.22

PM7_COSMO_Volue_cubic_ang 649.24

PM7_Electron_Affinity_ev 3.535

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -6.94

PM7_Electronigativity_ev 6.94

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 7.072481644640235

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

SMILES c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCC3CCCCC3)[NH3+])O

Canonical_SMILES COc1c(OC)cc(cc1OC)/C=C/C(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCC1CCCCC1)[NH3+])O

InChI 1/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/fC29H40N3O6/h30-32H/q+1

InChI_3D 1S/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/b16-10+/t23-,27+/m1/s1

AuxInfo 1/1/N:23,24,25,17,18,19,20,21,26,13,1,2,3,4,27,14,5,6,22,7,8,9,29,10,11,15,28,12,16,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;s17;s17;s18;s19;s20s21;;;;s22;s26;s16;s27s28;s29;s8s15;s9s16;d15;d16;s28;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;s27;s28;s29;s30;s30;s31;s32;s35;s30;/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;-.4293,10.7979,0;-.7722,9.8585,0;.5547,10.9764,0;-.1245,9.0898,0;1.2024,10.2076,0;.866,9.2604,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;.866,7.5104,0;.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;-.4307,11.2979,0;-.9218,10.8842,0;-1.2052,10.1085,0;-1.0932,9.4752,0;.987,11.2276,0;.3819,11.4455,0;-.5575,8.8398,0;.0456,8.6196,0;1.6368,9.9602,0;1.5222,10.5919,0;1.3588,9.1755,0;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;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,4.5104,0;1.366,5.5104,0;-.134,6.0104,0;-.134,5.0104,0;-.433,-1.25,0;-.433,3.2604,0;2.116,4.0774,0;-.634,5.5104,0;

Duplicates CHEMBL110873_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p7.sdf

Formula	C₂₉H₄₀N₃O₆
MW	526.65
InChIKey	IMGVCZSILLUKID-WHPXIUAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
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	4.5
logP	3.7807
PSA	133.76
MR	150.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.02479
PM7_Total_Energy_ev	-6425.51054
PM7_Electronic_Energy_ev	-57487.51526
PM7_Dipole_Debye	32.6757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-3.535
PM7_COSMO_Area_square_ang	567.22
PM7_COSMO_Volue_cubic_ang	649.24
PM7_Electron_Affinity_ev	3.535
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-6.94
PM7_Electronigativity_ev	6.94
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	7.072481644640235
OPENEYE_Name	[(1~{R},2~{S})-1-(2-cyclohexylethyl)-2-hydroxy-3-oxo-3-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propyl]ammonium
SMILES	c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCC3CCCCC3)[NH3+])O
Canonical_SMILES	COc1c(OC)cc(cc1OC)/C=C/C(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCC1CCCCC1)[NH3+])O
InChI	1/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/fC29H40N3O6/h30-32H/q+1
InChI_3D	1S/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/b16-10+/t23-,27+/m1/s1
AuxInfo	1/1/N:23,24,25,17,18,19,20,21,26,13,1,2,3,4,27,14,5,6,22,7,8,9,29,10,11,15,28,12,16,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;s17;s17;s18;s19;s20s21;;;;s22;s26;s16;s27s28;s29;s8s15;s9s16;d15;d16;s28;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;s27;s28;s29;s30;s30;s31;s32;s35;s30;/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;-.4293,10.7979,0;-.7722,9.8585,0;.5547,10.9764,0;-.1245,9.0898,0;1.2024,10.2076,0;.866,9.2604,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;.866,7.5104,0;.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;-.4307,11.2979,0;-.9218,10.8842,0;-1.2052,10.1085,0;-1.0932,9.4752,0;.987,11.2276,0;.3819,11.4455,0;-.5575,8.8398,0;.0456,8.6196,0;1.6368,9.9602,0;1.5222,10.5919,0;1.3588,9.1755,0;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;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,4.5104,0;1.366,5.5104,0;-.134,6.0104,0;-.134,5.0104,0;-.433,-1.25,0;-.433,3.2604,0;2.116,4.0774,0;-.634,5.5104,0;
Duplicates	CHEMBL110873_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p7.sdf