CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31026_s0_p7 (9064)

Formula C₁₆H₂₀NO₂

MW 258.34

InChIKey UPCSAMZZCYKRAB-MXYHCTMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.039

PSA 22.9

MR 77.5177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.73328

PM7_Total_Energy_ev -3004.70731

PM7_Electronic_Energy_ev -22473.07567

PM7_Dipole_Debye 7.62156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -3.666

PM7_COSMO_Area_square_ang 268.97

PM7_COSMO_Volue_cubic_ang 308.12

PM7_Electron_Affinity_ev 3.666

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -7.735

PM7_Electronigativity_ev 7.735

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 7.351956869009585

OPENEYE_Name (1~{R},12~{R},15~{R},19~{R})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9-triene

SMILES c1c2c(cc3c1OCO3)C4CCCC5C4[NH+](C2)CC5

Canonical_SMILES C1C[C@@H]2CC[N@H+]3[C@H]2[C@H](C1)c1cc2OCOc2cc1C3

InChI 1/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/p+1/fC16H20NO2/h17H/q+1

InChI_3D 1S/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/p+1/t10-,12-,16-/m1/s1

AuxInfo 1/1/N:8,10,9,11,12,1,2,7,13,15,3,14,4,5,6,16,17,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;s8;;s11;;s4s9;s10s11;s14s15;s7s12s16;s5s13;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.8601,-.9039,0;-.5,-4.3301,0;0,-3.4641,0;-1.5,-4.3301,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;1.25,-2.1651,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-.0302,-4.5011,0;-.5868,-4.8225,0;.383,-3.1427,0;.383,-3.7855,0;-1.4132,-4.8225,0;-1.9698,-4.5011,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-1.5,-3.4641,0;-1.3455,-2.1225,0;-2.5407,-1.5204,0;

Duplicates ChEBI31026_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31026_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31026_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31026_s0_p7.sdf

Formula	C₁₆H₂₀NO₂
MW	258.34
InChIKey	UPCSAMZZCYKRAB-MXYHCTMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.039
PSA	22.9
MR	77.5177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.73328
PM7_Total_Energy_ev	-3004.70731
PM7_Electronic_Energy_ev	-22473.07567
PM7_Dipole_Debye	7.62156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-3.666
PM7_COSMO_Area_square_ang	268.97
PM7_COSMO_Volue_cubic_ang	308.12
PM7_Electron_Affinity_ev	3.666
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-7.735
PM7_Electronigativity_ev	7.735
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	7.351956869009585
OPENEYE_Name	(1~{R},12~{R},15~{R},19~{R})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9-triene
SMILES	c1c2c(cc3c1OCO3)C4CCCC5C4[NH+](C2)CC5
Canonical_SMILES	C1C[C@@H]2CC[N@H+]3[C@H]2[C@H](C1)c1cc2OCOc2cc1C3
InChI	1/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/p+1/fC16H20NO2/h17H/q+1
InChI_3D	1S/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/p+1/t10-,12-,16-/m1/s1
AuxInfo	1/1/N:8,10,9,11,12,1,2,7,13,15,3,14,4,5,6,16,17,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;s8;;s11;;s4s9;s10s11;s14s15;s7s12s16;s5s13;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.8601,-.9039,0;-.5,-4.3301,0;0,-3.4641,0;-1.5,-4.3301,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;1.25,-2.1651,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-.0302,-4.5011,0;-.5868,-4.8225,0;.383,-3.1427,0;.383,-3.7855,0;-1.4132,-4.8225,0;-1.9698,-4.5011,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-1.5,-3.4641,0;-1.3455,-2.1225,0;-2.5407,-1.5204,0;
Duplicates	ChEBI31026_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31026_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31026_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31026_s0_p7.sdf