CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105141 (5343)

Formula C₂₈H₂₉NO₆

MW 475.54

InChIKey LGMFSDGDFKMBNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.7698

PSA 86.99

MR 136.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.09305

PM7_Total_Energy_ev -5788.19626

PM7_Electronic_Energy_ev -55625.28789

PM7_Dipole_Debye 5.57419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.072

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 464.07

PM7_COSMO_Volue_cubic_ang 556.59

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.072

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 2.82634451901566

OPENEYE_Name [(5~{R},6~{R})-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] butanoate

SMILES c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5O)OC(=O)CCC)(C)C

Canonical_SMILES CCCC(=O)O[C@@H]1[C@H](O)c2c(OC1(C)C)cc(c1c2n(C)c2c(c1=O)cc1c(c2)cccc1)OC

InChI 1/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3

InChI_3D 1S/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3/t26-,27-/m1/s1

AuxInfo 1/0/N:24,22,23,25,26,28,1,2,27,3,4,5,6,7,8,9,10,13,16,15,18,11,12,14,17,19,20,21,29,31,30,33,34,35,32/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;s12;s19;s20;s21;s21;;;;s18;s24s27;s13s14s25;d17;d18;s15s21;s19;s16s26;s18s20;s1;s2;s3;s4;s5;s6;s7;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;/rC:-7.8201,-2.5677,0;-7.8186,-1.5589,0;-6.9484,-3.071,0;-6.9506,-1.0555,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-6.0775,-2.5626,0;-6.0784,-1.5545,0;-4.3349,-2.5575,0;-2.5873,-2.5422,0;-1.729,-1.0199,0;-4.3393,-1.5459,0;-2.5945,-1.5316,0;-.8541,-1.5151,0;-1.7098,-3.0393,0;-3.4581,-3.0572,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;.5784,1.6517,0;.9866,-.1629,0;-3.6552,5.0332,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-2.3485,3.5191,0;-3.0018,4.2761,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-.7129,2.9493,0;.0097,-1.0051,0;-2.0954,.9151,0;-1.7017,-4.0393,0;-2.0241,1.8177,0;-8.2533,-2.8174,0;-8.2517,-1.309,0;-6.9472,-3.571,0;-6.9521,-.5555,0;-5.204,-3.5637,0;-5.2148,-.5495,0;-.4029,-2.772,0;-2.2322,-.113,0;-.5647,.8802,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-3.2766,5.3599,0;-4.0337,4.7065,0;-3.9818,5.4117,0;-2.9806,-.032,0;-3.9805,-.0407,0;-3.4848,.4636,0;-1.0781,-4.9672,0;-.5851,-4.0972,0;-.3966,-4.7787,0;-1.97,3.8457,0;-2.727,3.1924,0;-3.3804,3.9495,0;-2.6233,4.6028,0;-2.5889,.9953,0;

Duplicates CHEMBL105141

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105141.sdf

Formula	C₂₈H₂₉NO₆
MW	475.54
InChIKey	LGMFSDGDFKMBNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.7698
PSA	86.99
MR	136.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.09305
PM7_Total_Energy_ev	-5788.19626
PM7_Electronic_Energy_ev	-55625.28789
PM7_Dipole_Debye	5.57419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.072
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	464.07
PM7_COSMO_Volue_cubic_ang	556.59
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.072
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	2.82634451901566
OPENEYE_Name	[(5~{R},6~{R})-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] butanoate
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5O)OC(=O)CCC)(C)C
Canonical_SMILES	CCCC(=O)O[C@@H]1[C@H](O)c2c(OC1(C)C)cc(c1c2n(C)c2c(c1=O)cc1c(c2)cccc1)OC
InChI	1/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3
InChI_3D	1S/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3/t26-,27-/m1/s1
AuxInfo	1/0/N:24,22,23,25,26,28,1,2,27,3,4,5,6,7,8,9,10,13,16,15,18,11,12,14,17,19,20,21,29,31,30,33,34,35,32/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;s12;s19;s20;s21;s21;;;;s18;s24s27;s13s14s25;d17;d18;s15s21;s19;s16s26;s18s20;s1;s2;s3;s4;s5;s6;s7;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;/rC:-7.8201,-2.5677,0;-7.8186,-1.5589,0;-6.9484,-3.071,0;-6.9506,-1.0555,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-6.0775,-2.5626,0;-6.0784,-1.5545,0;-4.3349,-2.5575,0;-2.5873,-2.5422,0;-1.729,-1.0199,0;-4.3393,-1.5459,0;-2.5945,-1.5316,0;-.8541,-1.5151,0;-1.7098,-3.0393,0;-3.4581,-3.0572,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;.5784,1.6517,0;.9866,-.1629,0;-3.6552,5.0332,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-2.3485,3.5191,0;-3.0018,4.2761,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-.7129,2.9493,0;.0097,-1.0051,0;-2.0954,.9151,0;-1.7017,-4.0393,0;-2.0241,1.8177,0;-8.2533,-2.8174,0;-8.2517,-1.309,0;-6.9472,-3.571,0;-6.9521,-.5555,0;-5.204,-3.5637,0;-5.2148,-.5495,0;-.4029,-2.772,0;-2.2322,-.113,0;-.5647,.8802,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-3.2766,5.3599,0;-4.0337,4.7065,0;-3.9818,5.4117,0;-2.9806,-.032,0;-3.9805,-.0407,0;-3.4848,.4636,0;-1.0781,-4.9672,0;-.5851,-4.0972,0;-.3966,-4.7787,0;-1.97,3.8457,0;-2.727,3.1924,0;-3.3804,3.9495,0;-2.6233,4.6028,0;-2.5889,.9953,0;
Duplicates	CHEMBL105141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105141.sdf