CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109786_p0 (10543)

Formula C₃₀H₃₃NO₄

MW 471.6

InChIKey UCEYZOMMMQJYCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.6597

PSA 55.84

MR 139.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.81174

PM7_Total_Energy_ev -5495.74633

PM7_Electronic_Energy_ev -55480.05942

PM7_Dipole_Debye 2.54928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 461.35

PM7_COSMO_Volue_cubic_ang 583.37

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.822935666495111

OPENEYE_Name [(1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-10-methoxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-3-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)Oc2cccc3c2C45CC(=O)CCC4(C(C3)N(CC5)CC6CC6)OC

Canonical_SMILES CO[C@]12CCC(=O)C[C@]32CCN([C@@H]1Cc1c3c(ccc1)OC(=O)/C=C/c1ccccc1)CC1CC1

InChI 1/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3

InChI_3D 1S/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3/b13-12+/t26-,29-,30-/m1/s1

AuxInfo 1/0/N:29,1,2,3,4,5,6,7,8,21,22,14,15,18,20,23,24,17,19,30,9,25,10,13,12,26,16,11,27,28,31,32,33,35,34/E:(3,4)(6,7)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;;s9;w14;s15;s10;s13;s13;s18;;s21;;s23;s21s22;s17;s11s19s23;s20s26s27;;s25;s24s26s30;d13;d16;s12s16;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;/rC:3.0956,-6.9615,0;3.5943,-6.0947,0;2.0956,-6.9689,0;;3.0878,-5.2264,0;1.5891,-6.1006,0;.5188,.8993,0;.5222,-.8983,0;2.0827,-5.2249,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;1.5788,-4.3612,0;2.0749,-3.4929,0;1.571,-2.6291,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;2.3213,5.9006,0;1.512,6.488,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;4.8256,3.808,0;1.8315,3.794,0;2.0743,2.8239,0;5.012,-1.2522,0;.5711,-2.6336,0;2.0672,-1.7609,0;4.3391,2.9343,0;3.3476,-7.3934,0;4.0943,-6.0931,0;1.8482,-7.4034,0;-.5,-.0008,0;3.3371,-4.793,0;1.0892,-6.1043,0;.2681,1.3319,0;.2731,-1.3318,0;1.0788,-4.3634,0;2.5749,-3.4907,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;2.6807,6.2482,0;2.6014,5.4864,0;1.0314,6.6259,0;1.7312,6.9374,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;.9079,5.4567,0;3.2971,2.6431,0;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;2.3166,3.9154,0;1.3465,3.6726,0;

Duplicates CHEMBL109786_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p0.sdf

Formula	C₃₀H₃₃NO₄
MW	471.6
InChIKey	UCEYZOMMMQJYCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.6597
PSA	55.84
MR	139.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.81174
PM7_Total_Energy_ev	-5495.74633
PM7_Electronic_Energy_ev	-55480.05942
PM7_Dipole_Debye	2.54928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	461.35
PM7_COSMO_Volue_cubic_ang	583.37
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.822935666495111
OPENEYE_Name	[(1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-10-methoxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-3-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)Oc2cccc3c2C45CC(=O)CCC4(C(C3)N(CC5)CC6CC6)OC
Canonical_SMILES	CO[C@]12CCC(=O)C[C@]32CCN([C@@H]1Cc1c3c(ccc1)OC(=O)/C=C/c1ccccc1)CC1CC1
InChI	1/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3
InChI_3D	1S/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3/b13-12+/t26-,29-,30-/m1/s1
AuxInfo	1/0/N:29,1,2,3,4,5,6,7,8,21,22,14,15,18,20,23,24,17,19,30,9,25,10,13,12,26,16,11,27,28,31,32,33,35,34/E:(3,4)(6,7)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;;s9;w14;s15;s10;s13;s13;s18;;s21;;s23;s21s22;s17;s11s19s23;s20s26s27;;s25;s24s26s30;d13;d16;s12s16;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;/rC:3.0956,-6.9615,0;3.5943,-6.0947,0;2.0956,-6.9689,0;;3.0878,-5.2264,0;1.5891,-6.1006,0;.5188,.8993,0;.5222,-.8983,0;2.0827,-5.2249,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;1.5788,-4.3612,0;2.0749,-3.4929,0;1.571,-2.6291,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;2.3213,5.9006,0;1.512,6.488,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;4.8256,3.808,0;1.8315,3.794,0;2.0743,2.8239,0;5.012,-1.2522,0;.5711,-2.6336,0;2.0672,-1.7609,0;4.3391,2.9343,0;3.3476,-7.3934,0;4.0943,-6.0931,0;1.8482,-7.4034,0;-.5,-.0008,0;3.3371,-4.793,0;1.0892,-6.1043,0;.2681,1.3319,0;.2731,-1.3318,0;1.0788,-4.3634,0;2.5749,-3.4907,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;2.6807,6.2482,0;2.6014,5.4864,0;1.0314,6.6259,0;1.7312,6.9374,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;.9079,5.4567,0;3.2971,2.6431,0;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;2.3166,3.9154,0;1.3465,3.6726,0;
Duplicates	CHEMBL109786_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p0.sdf