CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107029 (7460)

Formula C₂₉H₂₉NO₆

MW 487.55

InChIKey VYQIMABXRZXEIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 4

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 4.08

logP 4.9359

PSA 86.99

MR 140.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.47056

PM7_Total_Energy_ev -5910.25694

PM7_Electronic_Energy_ev -57242.24741

PM7_Dipole_Debye 5.59183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 479.56

PM7_COSMO_Volue_cubic_ang 575.52

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 2.8358518867924527

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] pent-4-enoate

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

Canonical_SMILES C=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/C29H29NO6/c1-6-7-12-22(31)35-28-27(33)24-21(36-29(28,2)3)15-20(34-5)23-25(24)30(4)19-14-17-11-9-8-10-16(17)13-18(19)26(23)32/h6,8-11,13-15,27-28,33H,1,7,12H2,2-5H3

InChI_3D 1S/C29H29NO6/c1-6-7-12-22(31)35-28-27(33)24-21(36-29(28,2)3)15-20(34-5)23-25(24)30(4)19-14-17-11-9-8-10-16(17)13-18(19)26(23)32/h6,8-11,13-15,27-28,33H,1,7,12H2,2-5H3/t27-,28-/m1/s1

AuxInfo 1/0/N:18,24,25,26,27,19,28,1,2,3,4,29,5,6,7,8,9,10,13,16,15,20,11,12,14,17,21,22,23,30,32,31,34,35,36,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;d18;;s12;s21;s22;s23;s23;;;s19;s20s28;s13s14s26;d17;d20;s15s23;s21;s16s27;s20s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;/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;-3.3262,5.9776,0;-3.6552,5.0332,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;.5784,1.6517,0;.9866,-.1629,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-3.0018,4.2761,0;-2.3485,3.5191,0;-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;-2.8351,6.0712,0;-3.6529,6.3561,0;-4.1463,4.9396,0;-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;-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;-2.6233,4.6028,0;-3.3804,3.9495,0;-1.97,3.8457,0;-2.727,3.1924,0;-2.5889,.9953,0;

Duplicates CHEMBL107029

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107029.sdf

Formula	C₂₉H₂₉NO₆
MW	487.55
InChIKey	VYQIMABXRZXEIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	4
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	4.08
logP	4.9359
PSA	86.99
MR	140.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.47056
PM7_Total_Energy_ev	-5910.25694
PM7_Electronic_Energy_ev	-57242.24741
PM7_Dipole_Debye	5.59183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	479.56
PM7_COSMO_Volue_cubic_ang	575.52
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	2.8358518867924527
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] pent-4-enoate
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5O)OC(=O)CCC=C)(C)C
Canonical_SMILES	C=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/C29H29NO6/c1-6-7-12-22(31)35-28-27(33)24-21(36-29(28,2)3)15-20(34-5)23-25(24)30(4)19-14-17-11-9-8-10-16(17)13-18(19)26(23)32/h6,8-11,13-15,27-28,33H,1,7,12H2,2-5H3
InChI_3D	1S/C29H29NO6/c1-6-7-12-22(31)35-28-27(33)24-21(36-29(28,2)3)15-20(34-5)23-25(24)30(4)19-14-17-11-9-8-10-16(17)13-18(19)26(23)32/h6,8-11,13-15,27-28,33H,1,7,12H2,2-5H3/t27-,28-/m1/s1
AuxInfo	1/0/N:18,24,25,26,27,19,28,1,2,3,4,29,5,6,7,8,9,10,13,16,15,20,11,12,14,17,21,22,23,30,32,31,34,35,36,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;d18;;s12;s21;s22;s23;s23;;;s19;s20s28;s13s14s26;d17;d20;s15s23;s21;s16s27;s20s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;/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;-3.3262,5.9776,0;-3.6552,5.0332,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;.5784,1.6517,0;.9866,-.1629,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-3.0018,4.2761,0;-2.3485,3.5191,0;-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;-2.8351,6.0712,0;-3.6529,6.3561,0;-4.1463,4.9396,0;-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;-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;-2.6233,4.6028,0;-3.3804,3.9495,0;-1.97,3.8457,0;-2.727,3.1924,0;-2.5889,.9953,0;
Duplicates	CHEMBL107029
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107029.sdf