CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2437 (599)

Formula C₂₀H₁₉NO₃

MW 321.38

InChIKey SMPZPKRDRQOOHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.8845

PSA 40.46

MR 97.589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.90282

PM7_Total_Energy_ev -3784.11652

PM7_Electronic_Energy_ev -29901.48349

PM7_Dipole_Debye 5.6257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 328.27

PM7_COSMO_Volue_cubic_ang 380.14

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.58354763117677

OPENEYE_Name 6-methoxy-3,3,12-trimethyl-pyrano[2,3-c]acridin-7-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)c4c(cc3OC)OC(C=C4)(C)C

Canonical_SMILES COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1

InChI 1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3

InChI_3D 1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,13,14,5,6,7,9,11,12,8,10,15,16,21,22,24,23/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;;d4s6;d7s8;d5s7;s5d8;s7;d13;s6s8;s14;s16;s16;;;s9s10s19;d15;s11s16;s12s20;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.8964,-2.5132,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.771,-3.0096,0;-1.7588,.0143,0;-.874,.5136,0;-3.5117,-3.0056,0;;.3501,.9367,0;1.7204,-.3203,0;-3.4981,.7622,0;-.9185,-5.2648,0;-3.5031,-.9878,0;-3.5161,-4.0056,0;-.0106,-1.0132,0;-1.7815,-4.7596,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-2.1902,.267,0;-.8696,1.0136,0;-.1183,1.1118,0;.8185,.7617,0;.5251,1.4051,0;1.812,.1712,0;1.6289,-.8119,0;2.212,-.4118,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;-.6659,-4.8333,0;-.487,-5.5174,0;-1.1711,-5.6963,0;

Duplicates ChEBI2437

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2437.sdf

Formula	C₂₀H₁₉NO₃
MW	321.38
InChIKey	SMPZPKRDRQOOHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.8845
PSA	40.46
MR	97.589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.90282
PM7_Total_Energy_ev	-3784.11652
PM7_Electronic_Energy_ev	-29901.48349
PM7_Dipole_Debye	5.6257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	328.27
PM7_COSMO_Volue_cubic_ang	380.14
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.58354763117677
OPENEYE_Name	6-methoxy-3,3,12-trimethyl-pyrano[2,3-c]acridin-7-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)c4c(cc3OC)OC(C=C4)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1
InChI	1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
InChI_3D	1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,13,14,5,6,7,9,11,12,8,10,15,16,21,22,24,23/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;;d4s6;d7s8;d5s7;s5d8;s7;d13;s6s8;s14;s16;s16;;;s9s10s19;d15;s11s16;s12s20;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.8964,-2.5132,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.771,-3.0096,0;-1.7588,.0143,0;-.874,.5136,0;-3.5117,-3.0056,0;;.3501,.9367,0;1.7204,-.3203,0;-3.4981,.7622,0;-.9185,-5.2648,0;-3.5031,-.9878,0;-3.5161,-4.0056,0;-.0106,-1.0132,0;-1.7815,-4.7596,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-2.1902,.267,0;-.8696,1.0136,0;-.1183,1.1118,0;.8185,.7617,0;.5251,1.4051,0;1.812,.1712,0;1.6289,-.8119,0;2.212,-.4118,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;-.6659,-4.8333,0;-.487,-5.5174,0;-1.1711,-5.6963,0;
Duplicates	ChEBI2437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2437.sdf