CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110672_p7 (11544)

Formula C₂₈H₃₈N₃O₆

MW 512.62

InChIKey DZCLXCJXXAQLFM-LBXXBUCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

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 4.01

logP 3.3906

PSA 133.76

MR 145.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.89353

PM7_Total_Energy_ev -6275.60805

PM7_Electronic_Energy_ev -55735.55425

PM7_Dipole_Debye 32.02335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.379

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 549.28

PM7_COSMO_Volue_cubic_ang 627.13

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 10.379

PM7_Energy_Gap_ev 6.824

PM7_Global_Hardness_ev 3.412

PM7_Global_Softness_ev 0.29308323563892147

PM7_Chemical_Potential_ev -6.967

PM7_Electronigativity_ev 6.967

PM7_Back_Donation_Energy_ev -0.853

PM7_Electrophilicity_ev 7.11299662954279

OPENEYE_Name [(1~{R},2~{S})-1-(cyclohexylmethyl)-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(CC3CCCCC3)[NH3+])O

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2ccc(cc2)NC(=O)[C@H]([C@@H](CC2CCCCC2)[NH3+])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)/p+1/fC28H38N3O6/h29-31H/q+1

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)/p+1/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;2.1613,9.7979,0;2.5042,8.8585,0;1.1773,9.9764,0;1.8566,8.0898,0;.5297,9.2076,0;.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;2.1628,10.2979,0;2.6538,9.8842,0;2.9372,9.1085,0;2.8252,8.4752,0;.7451,10.2276,0;1.3502,10.4455,0;2.2896,7.8398,0;1.6865,7.6196,0;.0952,8.9602,0;.2098,9.5919,0;.3733,8.1755,0;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;-.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 CHEMBL110672_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p7.sdf

Formula	C₂₈H₃₈N₃O₆
MW	512.62
InChIKey	DZCLXCJXXAQLFM-LBXXBUCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
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	4.01
logP	3.3906
PSA	133.76
MR	145.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.89353
PM7_Total_Energy_ev	-6275.60805
PM7_Electronic_Energy_ev	-55735.55425
PM7_Dipole_Debye	32.02335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.379
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	549.28
PM7_COSMO_Volue_cubic_ang	627.13
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	10.379
PM7_Energy_Gap_ev	6.824
PM7_Global_Hardness_ev	3.412
PM7_Global_Softness_ev	0.29308323563892147
PM7_Chemical_Potential_ev	-6.967
PM7_Electronigativity_ev	6.967
PM7_Back_Donation_Energy_ev	-0.853
PM7_Electrophilicity_ev	7.11299662954279
OPENEYE_Name	[(1~{R},2~{S})-1-(cyclohexylmethyl)-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(CC3CCCCC3)[NH3+])O
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2ccc(cc2)NC(=O)[C@H]([C@@H](CC2CCCCC2)[NH3+])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)/p+1/fC28H38N3O6/h29-31H/q+1
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)/p+1/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;2.1613,9.7979,0;2.5042,8.8585,0;1.1773,9.9764,0;1.8566,8.0898,0;.5297,9.2076,0;.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;2.1628,10.2979,0;2.6538,9.8842,0;2.9372,9.1085,0;2.8252,8.4752,0;.7451,10.2276,0;1.3502,10.4455,0;2.2896,7.8398,0;1.6865,7.6196,0;.0952,8.9602,0;.2098,9.5919,0;.3733,8.1755,0;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;-.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	CHEMBL110672_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110672_p7.sdf