CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189269 (103517)

Formula C₁₅H₁₈N₂O₄

MW 290.32

InChIKey QRIDCJWQKAVVCA-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 1.756

PSA 69.15

MR 87.0507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.6845

PM7_Total_Energy_ev -3637.00511

PM7_Electronic_Energy_ev -24578.75655

PM7_Dipole_Debye 5.40035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 318.76

PM7_COSMO_Volue_cubic_ang 345.04

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.984772307786334

OPENEYE_Name 3-[(~{E})-2-(3,4,5-trimethoxyphenyl)vinyl]-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES c1c(cc(c(c1OC)OC)OC)C=CC2=NNC(=O)CC2

Canonical_SMILES COc1cc(/C=C/C2=NNC(=O)CC2)cc(c1OC)OC

InChI 1/C15H18N2O4/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H18N2O4/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+

AuxInfo 1/1/N:13,14,15,9,10,11,12,1,2,3,7,4,5,8,6,16,17,18,19,20,21/E:(1,2)(8,9)(12,13)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s7w9;s7;s8s11;;;;d7;s8s16;d8;s4s13;s5s14;s6s15;s1;s2;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:2.5924,-2.5048,0;3.462,-1.0035,0;2.5967,-1.5048,0;3.4622,-3.0086,0;4.3318,-1.5073,0;4.3363,-2.5124,0;.8674,.4976,0;-.8674,1.5027,0;1.7313,-1.0036,0;1.7327,-.0036,0;;-.8674,.4976,0;2.5897,-4.5049,0;6.0639,-1.5046,0;5.2003,-4.0136,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.4579,-4.0086,0;5.197,-1.0059,0;5.2017,-3.0136,0;2.1587,-2.7536,0;3.4619,-.5035,0;1.298,-1.253,0;2.1661,.2458,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;2.3416,-4.0708,0;2.8378,-4.9389,0;2.1556,-4.753,0;6.3132,-1.0711,0;5.8145,-1.938,0;6.4973,-1.7539,0;4.7003,-4.0129,0;5.7003,-4.0143,0;5.1996,-4.5136,0;0,2.5102,0;

Duplicates ChEBI189269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189269.sdf

Formula	C₁₅H₁₈N₂O₄
MW	290.32
InChIKey	QRIDCJWQKAVVCA-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	1.756
PSA	69.15
MR	87.0507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.6845
PM7_Total_Energy_ev	-3637.00511
PM7_Electronic_Energy_ev	-24578.75655
PM7_Dipole_Debye	5.40035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	318.76
PM7_COSMO_Volue_cubic_ang	345.04
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.984772307786334
OPENEYE_Name	3-[(~{E})-2-(3,4,5-trimethoxyphenyl)vinyl]-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC2=NNC(=O)CC2
Canonical_SMILES	COc1cc(/C=C/C2=NNC(=O)CC2)cc(c1OC)OC
InChI	1/C15H18N2O4/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H18N2O4/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+
AuxInfo	1/1/N:13,14,15,9,10,11,12,1,2,3,7,4,5,8,6,16,17,18,19,20,21/E:(1,2)(8,9)(12,13)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s7w9;s7;s8s11;;;;d7;s8s16;d8;s4s13;s5s14;s6s15;s1;s2;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:2.5924,-2.5048,0;3.462,-1.0035,0;2.5967,-1.5048,0;3.4622,-3.0086,0;4.3318,-1.5073,0;4.3363,-2.5124,0;.8674,.4976,0;-.8674,1.5027,0;1.7313,-1.0036,0;1.7327,-.0036,0;;-.8674,.4976,0;2.5897,-4.5049,0;6.0639,-1.5046,0;5.2003,-4.0136,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.4579,-4.0086,0;5.197,-1.0059,0;5.2017,-3.0136,0;2.1587,-2.7536,0;3.4619,-.5035,0;1.298,-1.253,0;2.1661,.2458,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;2.3416,-4.0708,0;2.8378,-4.9389,0;2.1556,-4.753,0;6.3132,-1.0711,0;5.8145,-1.938,0;6.4973,-1.7539,0;4.7003,-4.0129,0;5.7003,-4.0143,0;5.1996,-4.5136,0;0,2.5102,0;
Duplicates	ChEBI189269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189269.sdf