CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102472 (2618)

Formula C₃₄H₃₅NO₇

MW 569.65

InChIKey MEIUEXLRJOYFLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 4

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 5.55

logP 6.453

PSA 93.06

MR 164.469

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.79148

PM7_Total_Energy_ev -6900.52904

PM7_Electronic_Energy_ev -75089.85352

PM7_Dipole_Debye 2.07694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 538.06

PM7_COSMO_Volue_cubic_ang 697.81

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 3.086332419089413

OPENEYE_Name [(5~{R},6~{R})-11-methoxy-2,7,7-trimethyl-13-oxo-6-pent-4-enoyloxy-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] pent-4-enoate

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

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

InChI 1/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h7-8,11-14,17-19,32-33H,1-2,9-10,15-16H2,3-6H3

InChI_3D 1S/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h7-8,11-14,17-19,32-33H,1-2,9-10,15-16H2,3-6H3/t32-,33-/m1/s1

AuxInfo 1/0/N:18,19,27,28,29,30,20,21,31,32,1,2,3,4,33,34,5,6,7,8,9,10,13,16,15,22,23,11,12,14,17,24,25,26,35,37,38,36,40,41,42,39/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;;d18;d19;;;s12;s24;s25;s26;s26;;;s20;s21;s22s31;s23s32;s13s14s29;d17;d22;d23;s15s26;s16s30;s22s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;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;-6.4709,1.4924,0;-3.3262,5.9776,0;-5.527,1.1623,0;-3.6552,5.0332,0;-3.3758,.5518,0;-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;-5.3409,.1797,0;-3.0018,4.2761,0;-4.3584,.3658,0;-2.3485,3.5191,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-3.0457,1.4958,0;-.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;-6.5639,1.9837,0;-6.8498,1.1662,0;-2.8351,6.0712,0;-3.6529,6.3561,0;-5.148,1.4885,0;-4.1463,4.9396,0;-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;-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;-5.2479,-.3115,0;-5.8322,.0867,0;-2.6233,4.6028,0;-3.3804,3.9495,0;-4.2653,-.1255,0;-4.4514,.857,0;-1.97,3.8457,0;-2.727,3.1924,0;

Duplicates CHEMBL102472

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102472.sdf

Formula	C₃₄H₃₅NO₇
MW	569.65
InChIKey	MEIUEXLRJOYFLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	4
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	5.55
logP	6.453
PSA	93.06
MR	164.469
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.79148
PM7_Total_Energy_ev	-6900.52904
PM7_Electronic_Energy_ev	-75089.85352
PM7_Dipole_Debye	2.07694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	538.06
PM7_COSMO_Volue_cubic_ang	697.81
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	3.086332419089413
OPENEYE_Name	[(5~{R},6~{R})-11-methoxy-2,7,7-trimethyl-13-oxo-6-pent-4-enoyloxy-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] pent-4-enoate
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5OC(=O)CCC=C)OC(=O)CCC=C)(C)C
Canonical_SMILES	C=CCCC(=O)O[C@@H]1c2c(cc(c3c2n(C)c2c(c3=O)cc3c(c2)cccc3)OC)OC([C@@H]1OC(=O)CCC=C)(C)C
InChI	1/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h7-8,11-14,17-19,32-33H,1-2,9-10,15-16H2,3-6H3
InChI_3D	1S/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h7-8,11-14,17-19,32-33H,1-2,9-10,15-16H2,3-6H3/t32-,33-/m1/s1
AuxInfo	1/0/N:18,19,27,28,29,30,20,21,31,32,1,2,3,4,33,34,5,6,7,8,9,10,13,16,15,22,23,11,12,14,17,24,25,26,35,37,38,36,40,41,42,39/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;;d18;d19;;;s12;s24;s25;s26;s26;;;s20;s21;s22s31;s23s32;s13s14s29;d17;d22;d23;s15s26;s16s30;s22s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;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;-6.4709,1.4924,0;-3.3262,5.9776,0;-5.527,1.1623,0;-3.6552,5.0332,0;-3.3758,.5518,0;-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;-5.3409,.1797,0;-3.0018,4.2761,0;-4.3584,.3658,0;-2.3485,3.5191,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-3.0457,1.4958,0;-.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;-6.5639,1.9837,0;-6.8498,1.1662,0;-2.8351,6.0712,0;-3.6529,6.3561,0;-5.148,1.4885,0;-4.1463,4.9396,0;-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;-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;-5.2479,-.3115,0;-5.8322,.0867,0;-2.6233,4.6028,0;-3.3804,3.9495,0;-4.2653,-.1255,0;-4.4514,.857,0;-1.97,3.8457,0;-2.727,3.1924,0;
Duplicates	CHEMBL102472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102472.sdf