CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182019_p7_t0 (97323)

Formula C₁₆H₁₈NO₃

MW 272.32

InChIKey LIWLTUWHHWEKGM-OKJWYHEJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 2.1236

PSA 50.97

MR 79.6957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.22593

PM7_Total_Energy_ev -3272.86998

PM7_Electronic_Energy_ev -23799.31184

PM7_Dipole_Debye 11.27446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 281.15

PM7_COSMO_Volue_cubic_ang 318.15

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -7.68

PM7_Electronigativity_ev 7.68

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 7.500305188199389

OPENEYE_Name (1~{S},9~{R},16~{S})-5-hydroxy-4-methoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraen-15-one

SMILES c1c2c(cc(c1O)OC)C3C(=O)CC=C4C3[NH+](C2)CC4

Canonical_SMILES COc1cc2c(cc1O)C[N@@H+]1[C@H]3[C@H]2C(=O)CC=C3CC1

InChI 1/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/fC16H18NO3/h17H/q+1

InChI_3D 1S/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/t15-,16-/m1/s1

AuxInfo 1/1/N:16,7,11,12,13,1,2,10,8,3,4,9,5,6,14,15,17,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;s7s9;s8;s12;s4s9;s8s14;;s10s13s15;d9;s5;s6s16;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s19;s17;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;;0,1.0273,0;4.4538,2.5485,0;4.4381,1.5218,0;2.6713,2.5714,0;2.66,-.5097,0;3.5704,3.0733,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;3.5469,1.022,0;-1.732,1.0222,0;3.5546,-.0001,0;1.8108,3.0809,0;-.8653,-.5013,0;-.8675,1.5247,0;.8864,-1.0084,0;.8866,2.0462,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;3.2543,3.4607,0;3.8968,3.4521,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.2308,1.7975,0;3.5532,1.522,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;-.8646,-1.0013,0;3.1214,.2495,0;

Duplicates ChEBI182019_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182019_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182019_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182019_p7_t0.sdf

Formula	C₁₆H₁₈NO₃
MW	272.32
InChIKey	LIWLTUWHHWEKGM-OKJWYHEJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	2.1236
PSA	50.97
MR	79.6957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.22593
PM7_Total_Energy_ev	-3272.86998
PM7_Electronic_Energy_ev	-23799.31184
PM7_Dipole_Debye	11.27446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	281.15
PM7_COSMO_Volue_cubic_ang	318.15
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-7.68
PM7_Electronigativity_ev	7.68
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	7.500305188199389
OPENEYE_Name	(1~{S},9~{R},16~{S})-5-hydroxy-4-methoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraen-15-one
SMILES	c1c2c(cc(c1O)OC)C3C(=O)CC=C4C3[NH+](C2)CC4
Canonical_SMILES	COc1cc2c(cc1O)C[N@@H+]1[C@H]3[C@H]2C(=O)CC=C3CC1
InChI	1/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/fC16H18NO3/h17H/q+1
InChI_3D	1S/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/t15-,16-/m1/s1
AuxInfo	1/1/N:16,7,11,12,13,1,2,10,8,3,4,9,5,6,14,15,17,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;s7s9;s8;s12;s4s9;s8s14;;s10s13s15;d9;s5;s6s16;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s19;s17;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;;0,1.0273,0;4.4538,2.5485,0;4.4381,1.5218,0;2.6713,2.5714,0;2.66,-.5097,0;3.5704,3.0733,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;3.5469,1.022,0;-1.732,1.0222,0;3.5546,-.0001,0;1.8108,3.0809,0;-.8653,-.5013,0;-.8675,1.5247,0;.8864,-1.0084,0;.8866,2.0462,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;3.2543,3.4607,0;3.8968,3.4521,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.2308,1.7975,0;3.5532,1.522,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;-.8646,-1.0013,0;3.1214,.2495,0;
Duplicates	ChEBI182019_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182019_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182019_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182019_p7_t0.sdf