CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31919_p7 (9902)

Formula C₁₆H₂₀NO₃

MW 274.34

InChIKey AIXQQSTVOSFSMO-XWWJVXIZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.0511

PSA 55.3

MR 80.1082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.7641

PM7_Total_Energy_ev -3299.53991

PM7_Electronic_Energy_ev -25244.87926

PM7_Dipole_Debye 14.23885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 278.72

PM7_COSMO_Volue_cubic_ang 323.65

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -7.5575

PM7_Electronigativity_ev 7.5575

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 7.384073206205559

OPENEYE_Name (1~{S},12~{S},14~{R})-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

SMILES c1cc(c2c3c1C[NH2+]CCC34C=CC(CC4O2)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)C=C[C@@H](C1)O

InChI 1/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/fC16H20NO3/h17H/q+1

InChI_3D 1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1

AuxInfo 1/1/N:16,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,17,19,20,18/F:m/rA:40cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;s9s12;s5s14;s13;s6s16;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s19;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;5.3044,-1.3852,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.0709,1.6586,0;5.6842,-1.7104,0;2.6874,1.5657,0;

Duplicates ChEBI31919_p7;ChEBI68305_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31919_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31919_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31919_p7.sdf

Formula	C₁₆H₂₀NO₃
MW	274.34
InChIKey	AIXQQSTVOSFSMO-XWWJVXIZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.0511
PSA	55.3
MR	80.1082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.7641
PM7_Total_Energy_ev	-3299.53991
PM7_Electronic_Energy_ev	-25244.87926
PM7_Dipole_Debye	14.23885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	278.72
PM7_COSMO_Volue_cubic_ang	323.65
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-7.5575
PM7_Electronigativity_ev	7.5575
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	7.384073206205559
OPENEYE_Name	(1~{S},12~{S},14~{R})-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILES	c1cc(c2c3c1C[NH2+]CCC34C=CC(CC4O2)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)C=C[C@@H](C1)O
InChI	1/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/fC16H20NO3/h17H/q+1
InChI_3D	1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1
AuxInfo	1/1/N:16,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,17,19,20,18/F:m/rA:40cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;s9s12;s5s14;s13;s6s16;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s19;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;5.3044,-1.3852,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.0709,1.6586,0;5.6842,-1.7104,0;2.6874,1.5657,0;
Duplicates	ChEBI31919_p7;ChEBI68305_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31919_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31919_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31919_p7.sdf