CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193324 (2535813)

Formula C₂₁H₁₉NO₅

MW 365.38

InChIKey WNOWVFSJNFTFLO-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.868

PSA 92.67

MR 104.343

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.73824

PM7_Total_Energy_ev -4497.02487

PM7_Electronic_Energy_ev -33187.80459

PM7_Dipole_Debye 4.84255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 389.83

PM7_COSMO_Volue_cubic_ang 431.27

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.125003118762475

OPENEYE_Name 7-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-(3-methylbut-2-enyl)-1,3-benzoxazol-2-one

SMILES c1cc(c2c(c1)n(c(=O)o2)CC=C(C)C)C(=O)C=Cc3ccc(c(c3)O)O

Canonical_SMILES CC(=CCn1c(=O)oc2c1cccc2C(=O)/C=C/c1ccc(c(c1)O)O)C

InChI 1/C21H19NO5/c1-13(2)10-11-22-16-5-3-4-15(20(16)27-21(22)26)17(23)8-6-14-7-9-18(24)19(25)12-14/h3-10,12,24-25H,11H2,1-2H3

InChI_3D 1S/C21H19NO5/c1-13(2)10-11-22-16-5-3-4-15(20(16)27-21(22)26)17(23)8-6-14-7-9-18(24)19(25)12-14/h3-10,12,24-25H,11H2,1-2H3/b8-6+

AuxInfo 1/0/N:19,20,1,2,4,14,3,15,5,16,21,6,18,7,8,9,17,11,12,10,13,22,24,26,27,23,25/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;d8s9;s5;s6d11;;s7;w14;;s8s15;d16;s18;s18;s16;s9s13s21;d13;d17;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;3.4654,6.0176,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3366,5.5163,0;4.344,4.5112,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;3.3117,-2.2146,0;.868,2.5138,0;4.2899,-2.4226,0;4.959,-1.6795,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2004,6.0201,0;5.2108,4.0124,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;3.4639,6.5176,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;2.9772,-2.5862,0;4.5875,-1.3449,0;5.3306,-2.0141,0;5.2936,-1.3079,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.1982,6.5201,0;5.6434,4.263,0;

Duplicates CHEMBL5193324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193324.sdf

Formula	C₂₁H₁₉NO₅
MW	365.38
InChIKey	WNOWVFSJNFTFLO-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.868
PSA	92.67
MR	104.343
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.73824
PM7_Total_Energy_ev	-4497.02487
PM7_Electronic_Energy_ev	-33187.80459
PM7_Dipole_Debye	4.84255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	389.83
PM7_COSMO_Volue_cubic_ang	431.27
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.125003118762475
OPENEYE_Name	7-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-(3-methylbut-2-enyl)-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)n(c(=O)o2)CC=C(C)C)C(=O)C=Cc3ccc(c(c3)O)O
Canonical_SMILES	CC(=CCn1c(=O)oc2c1cccc2C(=O)/C=C/c1ccc(c(c1)O)O)C
InChI	1/C21H19NO5/c1-13(2)10-11-22-16-5-3-4-15(20(16)27-21(22)26)17(23)8-6-14-7-9-18(24)19(25)12-14/h3-10,12,24-25H,11H2,1-2H3
InChI_3D	1S/C21H19NO5/c1-13(2)10-11-22-16-5-3-4-15(20(16)27-21(22)26)17(23)8-6-14-7-9-18(24)19(25)12-14/h3-10,12,24-25H,11H2,1-2H3/b8-6+
AuxInfo	1/0/N:19,20,1,2,4,14,3,15,5,16,21,6,18,7,8,9,17,11,12,10,13,22,24,26,27,23,25/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;d8s9;s5;s6d11;;s7;w14;;s8s15;d16;s18;s18;s16;s9s13s21;d13;d17;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;3.4654,6.0176,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3366,5.5163,0;4.344,4.5112,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;3.3117,-2.2146,0;.868,2.5138,0;4.2899,-2.4226,0;4.959,-1.6795,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2004,6.0201,0;5.2108,4.0124,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;3.4639,6.5176,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;2.9772,-2.5862,0;4.5875,-1.3449,0;5.3306,-2.0141,0;5.2936,-1.3079,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.1982,6.5201,0;5.6434,4.263,0;
Duplicates	CHEMBL5193324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193324.sdf