CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189835 (2531967)

Formula C₂₁H₁₉NO₅

MW 365.38

InChIKey UYJIRZIXCUZCDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.4438

PSA 84.95

MR 104.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.2328

PM7_Total_Energy_ev -4494.59198

PM7_Electronic_Energy_ev -31048.58901

PM7_Dipole_Debye 3.13956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 403.25

PM7_COSMO_Volue_cubic_ang 427.13

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.05186683285227

OPENEYE_Name 4-[(~{E})-2-[5-[(~{E})-2-(3-hydroxy-4-methoxy-phenyl)vinyl]isoxazol-3-yl]vinyl]-2-methoxy-phenol

SMILES c1cc(c(cc1C=Cc2cc(on2)C=Cc3ccc(c(c3)O)OC)OC)O

Canonical_SMILES COc1ccc(cc1O)/C=C/c1onc(c1)/C=C/c1ccc(c(c1)OC)O

InChI 1/C21H19NO5/c1-25-20-10-6-14(11-19(20)24)4-8-17-13-16(22-27-17)7-3-15-5-9-18(23)21(12-15)26-2/h3-13,23-24H,1-2H3

InChI_3D 1S/C21H19NO5/c1-25-20-10-6-14(11-19(20)24)4-8-17-13-16(22-27-17)7-3-15-5-9-18(23)21(12-15)26-2/h3-13,23-24H,1-2H3/b7-3+,8-4+

AuxInfo 1/0/N:20,21,16,17,1,2,18,19,3,4,5,6,7,8,9,14,15,10,12,11,13,22,24,25,26,27,23/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s2d5;s1d6;s3;s4;s5d11;s6d10;s7;d7;s9;s8;s14w16;s15w17;;;d14;s15s22;s10;s12;s11s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.7632,-2.4298,0;-2.6269,3.5249,0;3.3465,-3.2421,0;-3.5768,3.8377,0;-3.1649,1.8753,0;4.1697,-1.4137,0;;-2.4172,2.5471,0;3.1698,-1.5161,0;4.3465,-3.1397,0;-4.3245,3.1658,0;-4.1223,2.1812,0;4.7632,-2.225,0;1.0015,0,0;-.3065,.9518,0;2.583,-.7064,0;-1.466,2.2385,0;1.5883,-.8097,0;-1.2577,1.2604,0;-5.4783,4.4576,0;6.3436,-2.9337,0;1.3133,.9518,0;.5008,1.5426,0;4.9297,-3.952,0;-4.8662,1.5129,0;-5.2743,3.4787,0;5.758,-2.1231,0;2.2658,-2.4807,0;-2.255,3.8591,0;3.1413,-3.698,0;-3.6795,4.327,0;-3.06,1.3864,0;4.373,-.9569,0;-.2944,-.4041,0;2.7869,-.2499,0;-1.0946,2.5732,0;1.3844,-1.2663,0;-1.6291,.9257,0;-4.9888,4.5596,0;-5.9678,4.3556,0;-5.5803,4.9471,0;5.9383,-3.2265,0;6.7489,-2.6408,0;6.6364,-3.3389,0;4.7238,-4.4076,0;-5.3415,1.6679,0;

Duplicates CHEMBL5189835

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189835.sdf

Formula	C₂₁H₁₉NO₅
MW	365.38
InChIKey	UYJIRZIXCUZCDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.4438
PSA	84.95
MR	104.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.2328
PM7_Total_Energy_ev	-4494.59198
PM7_Electronic_Energy_ev	-31048.58901
PM7_Dipole_Debye	3.13956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	403.25
PM7_COSMO_Volue_cubic_ang	427.13
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.05186683285227
OPENEYE_Name	4-[(~{E})-2-[5-[(~{E})-2-(3-hydroxy-4-methoxy-phenyl)vinyl]isoxazol-3-yl]vinyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C=Cc2cc(on2)C=Cc3ccc(c(c3)O)OC)OC)O
Canonical_SMILES	COc1ccc(cc1O)/C=C/c1onc(c1)/C=C/c1ccc(c(c1)OC)O
InChI	1/C21H19NO5/c1-25-20-10-6-14(11-19(20)24)4-8-17-13-16(22-27-17)7-3-15-5-9-18(23)21(12-15)26-2/h3-13,23-24H,1-2H3
InChI_3D	1S/C21H19NO5/c1-25-20-10-6-14(11-19(20)24)4-8-17-13-16(22-27-17)7-3-15-5-9-18(23)21(12-15)26-2/h3-13,23-24H,1-2H3/b7-3+,8-4+
AuxInfo	1/0/N:20,21,16,17,1,2,18,19,3,4,5,6,7,8,9,14,15,10,12,11,13,22,24,25,26,27,23/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s2d5;s1d6;s3;s4;s5d11;s6d10;s7;d7;s9;s8;s14w16;s15w17;;;d14;s15s22;s10;s12;s11s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.7632,-2.4298,0;-2.6269,3.5249,0;3.3465,-3.2421,0;-3.5768,3.8377,0;-3.1649,1.8753,0;4.1697,-1.4137,0;;-2.4172,2.5471,0;3.1698,-1.5161,0;4.3465,-3.1397,0;-4.3245,3.1658,0;-4.1223,2.1812,0;4.7632,-2.225,0;1.0015,0,0;-.3065,.9518,0;2.583,-.7064,0;-1.466,2.2385,0;1.5883,-.8097,0;-1.2577,1.2604,0;-5.4783,4.4576,0;6.3436,-2.9337,0;1.3133,.9518,0;.5008,1.5426,0;4.9297,-3.952,0;-4.8662,1.5129,0;-5.2743,3.4787,0;5.758,-2.1231,0;2.2658,-2.4807,0;-2.255,3.8591,0;3.1413,-3.698,0;-3.6795,4.327,0;-3.06,1.3864,0;4.373,-.9569,0;-.2944,-.4041,0;2.7869,-.2499,0;-1.0946,2.5732,0;1.3844,-1.2663,0;-1.6291,.9257,0;-4.9888,4.5596,0;-5.9678,4.3556,0;-5.5803,4.9471,0;5.9383,-3.2265,0;6.7489,-2.6408,0;6.6364,-3.3389,0;4.7238,-4.4076,0;-5.3415,1.6679,0;
Duplicates	CHEMBL5189835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189835.sdf