CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7782_p0 (3470)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey ZKLXUUYLEHCAMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.0594

PSA 41.93

MR 86.527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.27473

PM7_Total_Energy_ev -3537.5878

PM7_Electronic_Energy_ev -28173.85715

PM7_Dipole_Debye 3.16435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 294.27

PM7_COSMO_Volue_cubic_ang 345.29

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.1632284096271825

OPENEYE_Name (3~{S},4~{R},7~{a}~{R},12~{b}~{S})-7-methoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

SMILES c1cc(c2c3c1CC4C5=CC=C(C(C35CCN4C)O2)OC)O

Canonical_SMILES COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O

InChI 1/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3

InChI_3D 1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1

AuxInfo 1/0/N:17,18,1,7,2,8,12,13,11,3,9,14,6,10,4,5,15,16,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;s13s14s17;s5s15;s6;s10s18;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;4.3107,-3.5743,0;-1.7744,-6.0372,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;4.3162,-3.0744,0;4.3052,-4.0743,0;4.8107,-3.5798,0;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;-2.1784,-.2165,0;

Duplicates ChEBI7782_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7782_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7782_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7782_p0.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	ZKLXUUYLEHCAMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.0594
PSA	41.93
MR	86.527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.27473
PM7_Total_Energy_ev	-3537.5878
PM7_Electronic_Energy_ev	-28173.85715
PM7_Dipole_Debye	3.16435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	294.27
PM7_COSMO_Volue_cubic_ang	345.29
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.1632284096271825
OPENEYE_Name	(3~{S},4~{R},7~{a}~{R},12~{b}~{S})-7-methoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILES	c1cc(c2c3c1CC4C5=CC=C(C(C35CCN4C)O2)OC)O
Canonical_SMILES	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI	1/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3
InChI_3D	1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1
AuxInfo	1/0/N:17,18,1,7,2,8,12,13,11,3,9,14,6,10,4,5,15,16,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;s13s14s17;s5s15;s6;s10s18;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;4.3107,-3.5743,0;-1.7744,-6.0372,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;4.3162,-3.0744,0;4.3052,-4.0743,0;4.8107,-3.5798,0;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;-2.1784,-.2165,0;
Duplicates	ChEBI7782_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7782_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7782_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7782_p0.sdf