CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2435 (597)

Formula C₁₈H₁₇NO₄

MW 311.34

InChIKey MUJFBNIGLPDCAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.1824

PSA 53.72

MR 88.62

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.4808

PM7_Total_Energy_ev -3805.04746

PM7_Electronic_Energy_ev -28792.70891

PM7_Dipole_Debye 5.96681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 309.39

PM7_COSMO_Volue_cubic_ang 361.77

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 3.3320811697574895

OPENEYE_Name 8,17-dimethoxy-5,5-dimethyl-6,13-dioxa-11-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1,3,7,9,11,14,16-heptaene

SMILES c1coc2c1c(c3c4c(c(cc3n2)OC)OC(C=C4)(C)C)OC

Canonical_SMILES COc1cc2nc3occc3c(c2c2c1OC(C)(C)C=C2)OC

InChI 1/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3

InChI_3D 1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3

AuxInfo 1/0/N:15,16,17,18,12,1,13,3,2,6,4,7,9,5,8,10,11,14,19,22,23,20,21/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2s5;s6;s2d8;d4s5;s4;s6;d12;s13;s14;s14;;;s7d11;s3s11;s8s14;s9s17;s10s18;s1;s2;s3;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-5.226,-1.0098,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-4.3474,-1.5209,0;-2.6056,-1.5175,0;-1.734,-1.0116,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-.8538,-2.5294,0;-3.4783,-1.0176,0;-4.3494,-2.5307,0;-1.7411,-.0116,0;-.8784,.4971,0;;.3351,.9422,0;1.7252,-.2934,0;.0179,-4.0261,0;-4.3496,1.2303,0;-3.4773,-3.0351,0;-6.0942,-2.5329,0;.0048,-1.0051,0;.0141,-3.0261,0;-3.4824,.7324,0;-5.2273,-.5098,0;-1.7308,-3.5359,0;-6.5283,-1.2727,0;-2.1761,.2349,0;-.8829,.9971,0;-.136,1.1097,0;.8062,.7746,0;.5027,1.4133,0;1.8091,.1995,0;1.6414,-.7864,0;2.2181,-.3773,0;-.4821,-4.028,0;.5179,-4.0242,0;.0198,-4.5261,0;-4.1007,1.664,0;-4.5986,.7967,0;-4.7832,1.4793,0;

Duplicates ChEBI2435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2435.sdf

Formula	C₁₈H₁₇NO₄
MW	311.34
InChIKey	MUJFBNIGLPDCAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.1824
PSA	53.72
MR	88.62
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.4808
PM7_Total_Energy_ev	-3805.04746
PM7_Electronic_Energy_ev	-28792.70891
PM7_Dipole_Debye	5.96681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	309.39
PM7_COSMO_Volue_cubic_ang	361.77
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	3.3320811697574895
OPENEYE_Name	8,17-dimethoxy-5,5-dimethyl-6,13-dioxa-11-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1,3,7,9,11,14,16-heptaene
SMILES	c1coc2c1c(c3c4c(c(cc3n2)OC)OC(C=C4)(C)C)OC
Canonical_SMILES	COc1cc2nc3occc3c(c2c2c1OC(C)(C)C=C2)OC
InChI	1/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3
InChI_3D	1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3
AuxInfo	1/0/N:15,16,17,18,12,1,13,3,2,6,4,7,9,5,8,10,11,14,19,22,23,20,21/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2s5;s6;s2d8;d4s5;s4;s6;d12;s13;s14;s14;;;s7d11;s3s11;s8s14;s9s17;s10s18;s1;s2;s3;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-5.226,-1.0098,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-4.3474,-1.5209,0;-2.6056,-1.5175,0;-1.734,-1.0116,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-.8538,-2.5294,0;-3.4783,-1.0176,0;-4.3494,-2.5307,0;-1.7411,-.0116,0;-.8784,.4971,0;;.3351,.9422,0;1.7252,-.2934,0;.0179,-4.0261,0;-4.3496,1.2303,0;-3.4773,-3.0351,0;-6.0942,-2.5329,0;.0048,-1.0051,0;.0141,-3.0261,0;-3.4824,.7324,0;-5.2273,-.5098,0;-1.7308,-3.5359,0;-6.5283,-1.2727,0;-2.1761,.2349,0;-.8829,.9971,0;-.136,1.1097,0;.8062,.7746,0;.5027,1.4133,0;1.8091,.1995,0;1.6414,-.7864,0;2.2181,-.3773,0;-.4821,-4.028,0;.5179,-4.0242,0;.0198,-4.5261,0;-4.1007,1.664,0;-4.5986,.7967,0;-4.7832,1.4793,0;
Duplicates	ChEBI2435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2435.sdf