CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106943 (7372)

Formula C₃₂H₃₅NO₇

MW 545.63

InChIKey KIAIXTCRACIYJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 6.1208

PSA 93.06

MR 155.803

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.81103

PM7_Total_Energy_ev -6656.42277

PM7_Electronic_Energy_ev -70818.13419

PM7_Dipole_Debye 3.09478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 523.68

PM7_COSMO_Volue_cubic_ang 656.2

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.0189214816343375

OPENEYE_Name [(5~{R},6~{R})-6-butanoyloxy-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-5-yl] butanoate

SMILES c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5OC(=O)CCC)OC(=O)CCC)(C)C

Canonical_SMILES CCCC(=O)O[C@@H]1c2c(cc(c3c2n(C)c2c(c3=O)cc3c(c2)cccc3)OC)OC([C@@H]1OC(=O)CCC)(C)C

InChI 1/C32H35NO7/c1-7-11-24(34)38-30-27-23(40-32(3,4)31(30)39-25(35)12-8-2)17-22(37-6)26-28(27)33(5)21-16-19-14-10-9-13-18(19)15-20(21)29(26)36/h9-10,13-17,30-31H,7-8,11-12H2,1-6H3

InChI_3D 1S/C32H35NO7/c1-7-11-24(34)38-30-27-23(40-32(3,4)31(30)39-25(35)12-8-2)17-22(37-6)26-28(27)33(5)21-16-19-14-10-9-13-18(19)15-20(21)29(26)36/h9-10,13-17,30-31H,7-8,11-12H2,1-6H3/t30-,31-/m1/s1

AuxInfo 1/0/N:25,26,23,24,27,28,31,32,1,2,29,30,3,4,5,6,7,8,9,10,13,16,15,18,19,11,12,14,17,20,21,22,33,35,36,34,38,39,40,37/E:(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;;s12;s20;s21;s22;s22;;;;;s18;s19;s25s29;s26s30;s13s14s27;d17;d18;d19;s15s22;s16s28;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/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;-3.3758,.5518,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;.5784,1.6517,0;.9866,-.1629,0;-4.9336,2.156,0;-3.6552,5.0332,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-3.0457,1.4958,0;-2.3485,3.5191,0;-3.9896,1.8259,0;-3.0018,4.2761,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-4.3584,.3658,0;-.7129,2.9493,0;.0097,-1.0051,0;-1.7017,-4.0393,0;-2.7234,-.2061,0;-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;-1.9182,.4475,0;-.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;-5.0986,1.6841,0;-4.7685,2.628,0;-5.4055,2.3211,0;-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;-2.8806,1.9677,0;-2.5737,1.3307,0;-1.97,3.8457,0;-2.727,3.1924,0;-3.8246,2.2979,0;-4.1547,1.3539,0;-3.3804,3.9495,0;-2.6233,4.6028,0;

Duplicates CHEMBL106943

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106943.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106943.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106943.sdf

Formula	C₃₂H₃₅NO₇
MW	545.63
InChIKey	KIAIXTCRACIYJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	6.1208
PSA	93.06
MR	155.803
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.81103
PM7_Total_Energy_ev	-6656.42277
PM7_Electronic_Energy_ev	-70818.13419
PM7_Dipole_Debye	3.09478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	523.68
PM7_COSMO_Volue_cubic_ang	656.2
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.0189214816343375
OPENEYE_Name	[(5~{R},6~{R})-6-butanoyloxy-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-5-yl] butanoate
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5OC(=O)CCC)OC(=O)CCC)(C)C
Canonical_SMILES	CCCC(=O)O[C@@H]1c2c(cc(c3c2n(C)c2c(c3=O)cc3c(c2)cccc3)OC)OC([C@@H]1OC(=O)CCC)(C)C
InChI	1/C32H35NO7/c1-7-11-24(34)38-30-27-23(40-32(3,4)31(30)39-25(35)12-8-2)17-22(37-6)26-28(27)33(5)21-16-19-14-10-9-13-18(19)15-20(21)29(26)36/h9-10,13-17,30-31H,7-8,11-12H2,1-6H3
InChI_3D	1S/C32H35NO7/c1-7-11-24(34)38-30-27-23(40-32(3,4)31(30)39-25(35)12-8-2)17-22(37-6)26-28(27)33(5)21-16-19-14-10-9-13-18(19)15-20(21)29(26)36/h9-10,13-17,30-31H,7-8,11-12H2,1-6H3/t30-,31-/m1/s1
AuxInfo	1/0/N:25,26,23,24,27,28,31,32,1,2,29,30,3,4,5,6,7,8,9,10,13,16,15,18,19,11,12,14,17,20,21,22,33,35,36,34,38,39,40,37/E:(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;;s12;s20;s21;s22;s22;;;;;s18;s19;s25s29;s26s30;s13s14s27;d17;d18;d19;s15s22;s16s28;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/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;-3.3758,.5518,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;.5784,1.6517,0;.9866,-.1629,0;-4.9336,2.156,0;-3.6552,5.0332,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-3.0457,1.4958,0;-2.3485,3.5191,0;-3.9896,1.8259,0;-3.0018,4.2761,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-4.3584,.3658,0;-.7129,2.9493,0;.0097,-1.0051,0;-1.7017,-4.0393,0;-2.7234,-.2061,0;-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;-1.9182,.4475,0;-.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;-5.0986,1.6841,0;-4.7685,2.628,0;-5.4055,2.3211,0;-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;-2.8806,1.9677,0;-2.5737,1.3307,0;-1.97,3.8457,0;-2.727,3.1924,0;-3.8246,2.2979,0;-4.1547,1.3539,0;-3.3804,3.9495,0;-2.6233,4.6028,0;
Duplicates	CHEMBL106943
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106943.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106943.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106943.sdf