CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2623_p0 (707)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey FADGQBPUPGSTJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.1479

PSA 51.16

MR 90.8

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.62278

PM7_Total_Energy_ev -3886.87964

PM7_Electronic_Energy_ev -31601.24545

PM7_Dipole_Debye 1.5656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 320.44

PM7_COSMO_Volue_cubic_ang 380.72

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.1746806276811923

OPENEYE_Name (1~{S},9~{S},10~{S},12~{R})-5,6,12-trimethoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6,13-tetraen-4-ol

SMILES c1c2c(c(c(c1O)OC)OC)CN3CCC24C3CC(C=C4)OC

Canonical_SMILES CO[C@H]1C=C[C@@]23[C@H](C1)N(CC2)Cc1c3cc(O)c(c1OC)OC

InChI 1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3

InChI_3D 1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1

AuxInfo 1/0/N:18,16,17,7,8,10,12,11,1,9,13,3,2,4,14,5,6,15,19,20,23,21,22/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;d7;s3;;;s10;s7s11;s11;s2s8s10s14;;;;s9s12s14;s4;s5s16;s6s17;s13s18;s1;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-2.618,-3.6342,0;-3.2872,-2.891,0;-.5,-2.5981,0;-3.0827,-2.9345,0;-1.3309,-2.4752,0;-2.1691,-3.3412,0;-1.6399,-3.4263,0;-2,-1.732,0;-2.9781,-1.94,0;2.5,-2.5981,0;3,0,0;-1.5701,-5.425,0;-1.5,-2.5981,0;1.5,.866,0;1.5,-2.5981,0;2.5,-.866,0;-1.605,-4.4256,0;-.25,.433,0;-2.7725,-4.1097,0;-3.7762,-2.995,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.2372,-3.41,0;-3.5718,-2.8305,0;-1.023,-2.0812,0;-.8894,-2.7099,0;-1.7646,-3.6351,0;-2.4191,-3.7742,0;-1.1448,-3.4958,0;-1.8455,-1.2565,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-2.0698,-5.4425,0;-1.0704,-5.4076,0;-1.5526,-5.9247,0;1.25,1.299,0;

Duplicates ChEBI2623_p0;ChEBI182957_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2623_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2623_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2623_p0.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	FADGQBPUPGSTJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.1479
PSA	51.16
MR	90.8
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.62278
PM7_Total_Energy_ev	-3886.87964
PM7_Electronic_Energy_ev	-31601.24545
PM7_Dipole_Debye	1.5656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	320.44
PM7_COSMO_Volue_cubic_ang	380.72
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.1746806276811923
OPENEYE_Name	(1~{S},9~{S},10~{S},12~{R})-5,6,12-trimethoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6,13-tetraen-4-ol
SMILES	c1c2c(c(c(c1O)OC)OC)CN3CCC24C3CC(C=C4)OC
Canonical_SMILES	CO[C@H]1C=C[C@@]23[C@H](C1)N(CC2)Cc1c3cc(O)c(c1OC)OC
InChI	1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3
InChI_3D	1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1
AuxInfo	1/0/N:18,16,17,7,8,10,12,11,1,9,13,3,2,4,14,5,6,15,19,20,23,21,22/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;d7;s3;;;s10;s7s11;s11;s2s8s10s14;;;;s9s12s14;s4;s5s16;s6s17;s13s18;s1;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-2.618,-3.6342,0;-3.2872,-2.891,0;-.5,-2.5981,0;-3.0827,-2.9345,0;-1.3309,-2.4752,0;-2.1691,-3.3412,0;-1.6399,-3.4263,0;-2,-1.732,0;-2.9781,-1.94,0;2.5,-2.5981,0;3,0,0;-1.5701,-5.425,0;-1.5,-2.5981,0;1.5,.866,0;1.5,-2.5981,0;2.5,-.866,0;-1.605,-4.4256,0;-.25,.433,0;-2.7725,-4.1097,0;-3.7762,-2.995,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.2372,-3.41,0;-3.5718,-2.8305,0;-1.023,-2.0812,0;-.8894,-2.7099,0;-1.7646,-3.6351,0;-2.4191,-3.7742,0;-1.1448,-3.4958,0;-1.8455,-1.2565,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-2.0698,-5.4425,0;-1.0704,-5.4076,0;-1.5526,-5.9247,0;1.25,1.299,0;
Duplicates	ChEBI2623_p0;ChEBI182957_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2623_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2623_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2623_p0.sdf