CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106534_t1 (6900)

Formula C₂₇H₂₁NO₅

MW 439.47

InChIKey CDLOSYRJRQIIAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.9506

PSA 73.95

MR 126.897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.8536

PM7_Total_Energy_ev -5258.39451

PM7_Electronic_Energy_ev -46331.95735

PM7_Dipole_Debye 5.0999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.719

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 423.93

PM7_COSMO_Volue_cubic_ang 498.01

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 7.719

PM7_Energy_Gap_ev 6.075

PM7_Global_Hardness_ev 3.0375

PM7_Global_Softness_ev 0.3292181069958848

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.759375

PM7_Electrophilicity_ev 3.607644814814815

OPENEYE_Name 20-(3,4,5-trimethoxyphenyl)-17-oxa-14-azapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-1(20),2,4,6,8,11,13,15,18-nonaen-18-ol

SMILES c1ccc2c(c1)-c3cc4c(c5c(coc5O)nc4cc3C2)c6cc(c(c(c6)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1c2cc3c(cc2nc2c1c(O)oc2)Cc1c3cccc1

InChI 1/C27H21NO5/c1-30-22-10-16(11-23(31-2)26(22)32-3)24-19-12-18-15(8-14-6-4-5-7-17(14)18)9-20(19)28-21-13-33-27(29)25(21)24/h4-7,9-13,29H,8H2,1-3H3

InChI_3D 1S/C27H21NO5/c1-30-22-10-16(11-23(31-2)26(22)32-3)24-19-12-18-15(8-14-6-4-5-7-17(14)18)9-20(19)28-21-13-33-27(29)25(21)24/h4-7,9-13,29H,8H2,1-3H3

AuxInfo 1/0/N:25,26,27,2,1,4,3,23,8,6,7,5,24,15,16,12,10,11,9,17,21,18,19,13,14,20,22,28,29,31,32,33,30/E:(1,2)(10,11)(22,23)(30,31)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;d3;d5s10;d6s7;d9s12;s13;d4s10;d8s11;s8s9;s6;d7;d18s19;s14;d14;s15s16;d21;;;;d17s21;s22;s22s24;s18s25;s19s26;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:-4.9504,-.9229,0;-5.5382,-1.7319,0;-3.9559,-1.0274,0;-5.1314,-2.6455,0;-1.7321,-1.75,0;-.8675,.4975,0;.8675,.4975,0;-1.7321,-3.75,0;-.866,-2.25,0;-3.5491,-1.941,0;-2.5981,-2.25,0;;0,-1.75,0;.866,-2.25,0;-4.1369,-2.75,0;-2.5981,-3.25,0;-.866,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-3.25,0;1.8171,-1.941,0;-3.5491,-3.559,0;1.8171,-3.559,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3.75,0;2.1261,-.9899,0;2.4049,-2.75,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-5.1538,-.4661,0;-6.0354,-1.6797,0;-3.662,-.6229,0;-5.4253,-3.05,0;-1.7321,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7321,-4.25,0;-3.3458,-4.0158,0;-3.9821,-3.809,0;1.9716,-4.0345,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.6152,-.886,0;

Duplicates CHEMBL106534_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106534_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106534_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106534_t1.sdf

Formula	C₂₇H₂₁NO₅
MW	439.47
InChIKey	CDLOSYRJRQIIAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.9506
PSA	73.95
MR	126.897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.8536
PM7_Total_Energy_ev	-5258.39451
PM7_Electronic_Energy_ev	-46331.95735
PM7_Dipole_Debye	5.0999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.719
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	423.93
PM7_COSMO_Volue_cubic_ang	498.01
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	7.719
PM7_Energy_Gap_ev	6.075
PM7_Global_Hardness_ev	3.0375
PM7_Global_Softness_ev	0.3292181069958848
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.759375
PM7_Electrophilicity_ev	3.607644814814815
OPENEYE_Name	20-(3,4,5-trimethoxyphenyl)-17-oxa-14-azapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-1(20),2,4,6,8,11,13,15,18-nonaen-18-ol
SMILES	c1ccc2c(c1)-c3cc4c(c5c(coc5O)nc4cc3C2)c6cc(c(c(c6)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1c2cc3c(cc2nc2c1c(O)oc2)Cc1c3cccc1
InChI	1/C27H21NO5/c1-30-22-10-16(11-23(31-2)26(22)32-3)24-19-12-18-15(8-14-6-4-5-7-17(14)18)9-20(19)28-21-13-33-27(29)25(21)24/h4-7,9-13,29H,8H2,1-3H3
InChI_3D	1S/C27H21NO5/c1-30-22-10-16(11-23(31-2)26(22)32-3)24-19-12-18-15(8-14-6-4-5-7-17(14)18)9-20(19)28-21-13-33-27(29)25(21)24/h4-7,9-13,29H,8H2,1-3H3
AuxInfo	1/0/N:25,26,27,2,1,4,3,23,8,6,7,5,24,15,16,12,10,11,9,17,21,18,19,13,14,20,22,28,29,31,32,33,30/E:(1,2)(10,11)(22,23)(30,31)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;d3;d5s10;d6s7;d9s12;s13;d4s10;d8s11;s8s9;s6;d7;d18s19;s14;d14;s15s16;d21;;;;d17s21;s22;s22s24;s18s25;s19s26;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:-4.9504,-.9229,0;-5.5382,-1.7319,0;-3.9559,-1.0274,0;-5.1314,-2.6455,0;-1.7321,-1.75,0;-.8675,.4975,0;.8675,.4975,0;-1.7321,-3.75,0;-.866,-2.25,0;-3.5491,-1.941,0;-2.5981,-2.25,0;;0,-1.75,0;.866,-2.25,0;-4.1369,-2.75,0;-2.5981,-3.25,0;-.866,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-3.25,0;1.8171,-1.941,0;-3.5491,-3.559,0;1.8171,-3.559,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3.75,0;2.1261,-.9899,0;2.4049,-2.75,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-5.1538,-.4661,0;-6.0354,-1.6797,0;-3.662,-.6229,0;-5.4253,-3.05,0;-1.7321,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7321,-4.25,0;-3.3458,-4.0158,0;-3.9821,-3.809,0;1.9716,-4.0345,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.6152,-.886,0;
Duplicates	CHEMBL106534_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106534_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106534_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106534_t1.sdf