CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3417_s0_p7 (1240)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey YZJARFWVCIXVDT-KHKSCYIQNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.0609

PSA 59.74

MR 98.1919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 297.22591

PM7_Total_Energy_ev -3899.06408

PM7_Electronic_Energy_ev -33159.93896

PM7_Dipole_Debye 11.7347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.27

PM7_LUMO_Energy_ev -6.687

PM7_COSMO_Area_square_ang 315.83

PM7_COSMO_Volue_cubic_ang 380.34

PM7_Electron_Affinity_ev 6.687

PM7_Ionization_Energy_ev 14.27

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -10.4785

PM7_Electronigativity_ev 10.4785

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 14.47962049980219

OPENEYE_Name (1~{S},12~{R},14~{S},17~{R},22~{R},23~{S})-5,7-dioxa-12,21-diazoniahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{15,23}.0^{17,22}]tricosa-2,4(8),9,15-tetraen-14-ol

SMILES c1c2c(cc3c1OCO3)C4C5C(=CC6C4[NH2+]CCC6)C(C[NH+]5C2)O

Canonical_SMILES O[C@@H]1C[N@@H+]2[C@@H]3C1=C[C@H]1CCC[NH2+][C@H]1[C@@H]3c1c(C2)cc2c(c1)OCO2

InChI 1/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/p+2/fC19H24N2O3/h20-21H/q+2

InChI_3D 1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/p+2/t10-,14-,17+,18-,19-/m1/s1

AuxInfo 1/1/N:10,11,12,7,1,2,9,13,14,16,3,4,8,18,5,6,15,19,17,20,21,24,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;s10;s10;;;s4;s7s11;s8s15;s8s13;s15s16;s12s19;s9s13s17;s5s14;s6s14;s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s20;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-2,-3.4641,0;-1.8601,-.9039,0;1,-5.1962,0;0,-5.1962,0;1.5,-4.3301,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;-2.9781,-3.2562,0;0,-3.4641,0;1,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;-3.0827,-4.2507,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;1.4698,-5.3672,0;.9132,-5.6886,0;.0868,-5.6886,0;-.4698,-5.3672,0;1.883,-4.0087,0;1.883,-4.6515,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;0,-4.3301,0;-1.25,-2.1651,0;-3.4781,-3.2562,0;.25,-3.0311,0;.9132,-2.9717,0;-3.5394,-4.4541,0;1.4698,-3.2931,0;-2.5407,-1.5204,0;

Duplicates ChEBI3417_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p7.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	YZJARFWVCIXVDT-KHKSCYIQNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.0609
PSA	59.74
MR	98.1919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	297.22591
PM7_Total_Energy_ev	-3899.06408
PM7_Electronic_Energy_ev	-33159.93896
PM7_Dipole_Debye	11.7347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.27
PM7_LUMO_Energy_ev	-6.687
PM7_COSMO_Area_square_ang	315.83
PM7_COSMO_Volue_cubic_ang	380.34
PM7_Electron_Affinity_ev	6.687
PM7_Ionization_Energy_ev	14.27
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-10.4785
PM7_Electronigativity_ev	10.4785
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	14.47962049980219
OPENEYE_Name	(1~{S},12~{R},14~{S},17~{R},22~{R},23~{S})-5,7-dioxa-12,21-diazoniahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{15,23}.0^{17,22}]tricosa-2,4(8),9,15-tetraen-14-ol
SMILES	c1c2c(cc3c1OCO3)C4C5C(=CC6C4[NH2+]CCC6)C(C[NH+]5C2)O
Canonical_SMILES	O[C@@H]1C[N@@H+]2[C@@H]3C1=C[C@H]1CCC[NH2+][C@H]1[C@@H]3c1c(C2)cc2c(c1)OCO2
InChI	1/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/p+2/fC19H24N2O3/h20-21H/q+2
InChI_3D	1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/p+2/t10-,14-,17+,18-,19-/m1/s1
AuxInfo	1/1/N:10,11,12,7,1,2,9,13,14,16,3,4,8,18,5,6,15,19,17,20,21,24,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;s10;s10;;;s4;s7s11;s8s15;s8s13;s15s16;s12s19;s9s13s17;s5s14;s6s14;s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s20;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-2,-3.4641,0;-1.8601,-.9039,0;1,-5.1962,0;0,-5.1962,0;1.5,-4.3301,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;-2.9781,-3.2562,0;0,-3.4641,0;1,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;-3.0827,-4.2507,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;1.4698,-5.3672,0;.9132,-5.6886,0;.0868,-5.6886,0;-.4698,-5.3672,0;1.883,-4.0087,0;1.883,-4.6515,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;0,-4.3301,0;-1.25,-2.1651,0;-3.4781,-3.2562,0;.25,-3.0311,0;.9132,-2.9717,0;-3.5394,-4.4541,0;1.4698,-3.2931,0;-2.5407,-1.5204,0;
Duplicates	ChEBI3417_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p7.sdf