CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109363_p0 (10050)

Formula C₂₃H₂₂N₂O₅

MW 406.44

InChIKey JVLFFLPZENYPFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7456

PSA 84.94

MR 114.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.36128

PM7_Total_Energy_ev -4968.28

PM7_Electronic_Energy_ev -42022.31741

PM7_Dipole_Debye 2.69956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 398.68

PM7_COSMO_Volue_cubic_ang 464.92

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 3.2210351048951047

OPENEYE_Name (11~{Z})-11-(3-aminopropylidene)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one

SMILES c1c-2c(cc3c1OCO3)C(=CCCN)c4c2n(c(=O)c5c4cc(c(c5)OC)OC)C

Canonical_SMILES NCC/C=C/1c2c3cc(OC)c(cc3c(=O)n(c2c2c1cc1OCOc1c2)C)OC

InChI 1/C23H22N2O5/c1-25-22-15-9-20-19(29-11-30-20)7-13(15)12(5-4-6-24)21(22)14-8-17(27-2)18(28-3)10-16(14)23(25)26/h5,7-10H,4,6,11,24H2,1-3H3

InChI_3D 1S/C23H22N2O5/c1-25-22-15-9-20-19(29-11-30-20)7-13(15)12(5-4-6-24)21(22)14-8-17(27-2)18(28-3)10-16(14)23(25)26/h5,7-10H,4,6,11,24H2,1-3H3/b12-5-

AuxInfo 1/0/N:19,20,21,22,17,23,2,3,1,4,18,15,6,7,5,8,11,12,10,9,13,14,16,25,24,26,29,30,28,27/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s7;s5d13;s6s13;s8;w15;;;;;s17;s22;s14s16s19;s23;d16;s9s18;s10s18;s11s20;s12s21;s1;s2;s3;s4;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;1,-1.7321,0;-2.6007,-3.4697,0;-4.2188,-2.2941,0;-.5,-.866,0;0,-1.7321,0;-2.4962,-2.4752,0;-3.3052,-1.8874,0;1,0,0;1.5,-.866,0;-3.5143,-3.8765,0;-4.3233,-3.2887,0;-1.5827,-2.0685,0;-1.4781,-1.0739,0;-.6691,-2.4752,0;-3.2007,-.8929,0;-.4612,-3.4533,0;2.5827,.3364,0;-2.1826,.5084,0;-2.8098,-5.4588,0;-5.3414,-4.6899,0;.4898,-3.7624,0;1.4409,-4.0714,0;-2.2872,-.4862,0;2.392,-4.3804,0;-4.0097,-.3051,0;1.6691,.7431,0;2.4781,-.6581,0;-3.6188,-4.871,0;-5.2369,-3.6954,0;-.25,.433,0;1.25,-2.1651,0;-2.1962,-3.7636,0;-4.6233,-2.0003,0;-.8328,-3.7879,0;2.7372,.8119,0;3.0717,.2325,0;-2.6799,.5606,0;-2.1304,1.0056,0;-1.6854,.4561,0;-2.5159,-5.0543,0;-2.4053,-5.7527,0;-3.1037,-5.8633,0;-4.8441,-4.7422,0;-5.8386,-4.6377,0;-5.3937,-5.1872,0;.6443,-3.2868,0;.3353,-4.2379,0;1.5954,-3.5958,0;1.2864,-4.5469,0;2.7635,-4.0458,0;2.4959,-4.8695,0;

Duplicates CHEMBL109363_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109363_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109363_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109363_p0.sdf

Formula	C₂₃H₂₂N₂O₅
MW	406.44
InChIKey	JVLFFLPZENYPFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7456
PSA	84.94
MR	114.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.36128
PM7_Total_Energy_ev	-4968.28
PM7_Electronic_Energy_ev	-42022.31741
PM7_Dipole_Debye	2.69956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	398.68
PM7_COSMO_Volue_cubic_ang	464.92
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	3.2210351048951047
OPENEYE_Name	(11~{Z})-11-(3-aminopropylidene)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
SMILES	c1c-2c(cc3c1OCO3)C(=CCCN)c4c2n(c(=O)c5c4cc(c(c5)OC)OC)C
Canonical_SMILES	NCC/C=C/1c2c3cc(OC)c(cc3c(=O)n(c2c2c1cc1OCOc1c2)C)OC
InChI	1/C23H22N2O5/c1-25-22-15-9-20-19(29-11-30-20)7-13(15)12(5-4-6-24)21(22)14-8-17(27-2)18(28-3)10-16(14)23(25)26/h5,7-10H,4,6,11,24H2,1-3H3
InChI_3D	1S/C23H22N2O5/c1-25-22-15-9-20-19(29-11-30-20)7-13(15)12(5-4-6-24)21(22)14-8-17(27-2)18(28-3)10-16(14)23(25)26/h5,7-10H,4,6,11,24H2,1-3H3/b12-5-
AuxInfo	1/0/N:19,20,21,22,17,23,2,3,1,4,18,15,6,7,5,8,11,12,10,9,13,14,16,25,24,26,29,30,28,27/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s7;s5d13;s6s13;s8;w15;;;;;s17;s22;s14s16s19;s23;d16;s9s18;s10s18;s11s20;s12s21;s1;s2;s3;s4;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;1,-1.7321,0;-2.6007,-3.4697,0;-4.2188,-2.2941,0;-.5,-.866,0;0,-1.7321,0;-2.4962,-2.4752,0;-3.3052,-1.8874,0;1,0,0;1.5,-.866,0;-3.5143,-3.8765,0;-4.3233,-3.2887,0;-1.5827,-2.0685,0;-1.4781,-1.0739,0;-.6691,-2.4752,0;-3.2007,-.8929,0;-.4612,-3.4533,0;2.5827,.3364,0;-2.1826,.5084,0;-2.8098,-5.4588,0;-5.3414,-4.6899,0;.4898,-3.7624,0;1.4409,-4.0714,0;-2.2872,-.4862,0;2.392,-4.3804,0;-4.0097,-.3051,0;1.6691,.7431,0;2.4781,-.6581,0;-3.6188,-4.871,0;-5.2369,-3.6954,0;-.25,.433,0;1.25,-2.1651,0;-2.1962,-3.7636,0;-4.6233,-2.0003,0;-.8328,-3.7879,0;2.7372,.8119,0;3.0717,.2325,0;-2.6799,.5606,0;-2.1304,1.0056,0;-1.6854,.4561,0;-2.5159,-5.0543,0;-2.4053,-5.7527,0;-3.1037,-5.8633,0;-4.8441,-4.7422,0;-5.8386,-4.6377,0;-5.3937,-5.1872,0;.6443,-3.2868,0;.3353,-4.2379,0;1.5954,-3.5958,0;1.2864,-4.5469,0;2.7635,-4.0458,0;2.4959,-4.8695,0;
Duplicates	CHEMBL109363_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109363_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109363_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109363_p0.sdf