CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36057_p7 (11726)

Formula C₁₆H₂₀NO₂

MW 258.34

InChIKey BTBHTKZYHPDQSN-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 2

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 3.13

logP 2.9671

PSA 22.9

MR 77.4007

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.26005

PM7_Total_Energy_ev -3005.09627

PM7_Electronic_Energy_ev -22840.0647

PM7_Dipole_Debye 8.31964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.798

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 264.23

PM7_COSMO_Volue_cubic_ang 306.73

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 11.798

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -7.654

PM7_Electronigativity_ev 7.654

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 7.068498552123552

OPENEYE_Name (1~{R},12~{S},13~{R})-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-triene

SMILES c1c2c(cc3c1OCO3)C45CCCCC4[NH+](C2)CC5

Canonical_SMILES C1Oc2c(O1)cc1c(c2)[C@@]23CCCC[C@H]3[N@H+](C1)CC2

InChI 1/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/p+1/fC16H20NO2/h17H/q+1

InChI_3D 1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/p+1/t15-,16-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,7,14,3,4,5,6,15,16,17,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;s8;s9;;s12;;s10;s4s11s12s15;s7s13s15;s5s14;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-2,-1.7321,0;0,-1.7321,0;-3.0827,-2.9345,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-2.5981,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-1.9698,-.695,0;-1.4132,-.3736,0;-.5868,-.3736,0;-.0302,-.695,0;-2.383,-2.0534,0;-2.383,-1.4107,0;.383,-1.4107,0;.383,-2.0534,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.75,-3.0311,0;-2.2939,-1.3275,0;

Duplicates ChEBI36057_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p7.sdf

Formula	C₁₆H₂₀NO₂
MW	258.34
InChIKey	BTBHTKZYHPDQSN-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	2
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	3.13
logP	2.9671
PSA	22.9
MR	77.4007
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.26005
PM7_Total_Energy_ev	-3005.09627
PM7_Electronic_Energy_ev	-22840.0647
PM7_Dipole_Debye	8.31964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.798
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	264.23
PM7_COSMO_Volue_cubic_ang	306.73
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	11.798
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-7.654
PM7_Electronigativity_ev	7.654
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	7.068498552123552
OPENEYE_Name	(1~{R},12~{S},13~{R})-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-triene
SMILES	c1c2c(cc3c1OCO3)C45CCCCC4[NH+](C2)CC5
Canonical_SMILES	C1Oc2c(O1)cc1c(c2)[C@@]23CCCC[C@H]3[N@H+](C1)CC2
InChI	1/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/p+1/fC16H20NO2/h17H/q+1
InChI_3D	1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/p+1/t15-,16-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,7,14,3,4,5,6,15,16,17,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;s8;s9;;s12;;s10;s4s11s12s15;s7s13s15;s5s14;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-2,-1.7321,0;0,-1.7321,0;-3.0827,-2.9345,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-2.5981,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-1.9698,-.695,0;-1.4132,-.3736,0;-.5868,-.3736,0;-.0302,-.695,0;-2.383,-2.0534,0;-2.383,-1.4107,0;.383,-1.4107,0;.383,-2.0534,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.75,-3.0311,0;-2.2939,-1.3275,0;
Duplicates	ChEBI36057_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p7.sdf