CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3196_p7 (1098)

Formula C₁₆H₁₈NO₄

MW 288.32

InChIKey JKZMYBLUKAMPKM-VPIBRHNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.9007

PSA 63.36

MR 79.3673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.02558

PM7_Total_Energy_ev -3567.57976

PM7_Electronic_Energy_ev -26111.43054

PM7_Dipole_Debye 6.97023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.873

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 281.78

PM7_COSMO_Volue_cubic_ang 324.12

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 11.873

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -7.8495

PM7_Electronigativity_ev 7.8495

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 7.656847303342861

OPENEYE_Name (1~{S},12~{R},13~{S},15~{R},16~{S})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-2,4(8),9,17-tetraene-15,16-diol

SMILES c1c2c(cc3c1OCO3)C4C5=CC(C(CC5[NH+](C2)C4)O)O

Canonical_SMILES O[C@H]1C=C2[C@H]3C[N@@H+]([C@H]2C[C@H]1O)Cc1c3cc2OCOc2c1

InChI 1/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/p+1/fC16H18NO4/h17H/q+1

InChI_3D 1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/p+1/t11-,12-,13-,14+/m0/s1

AuxInfo 1/1/N:1,7,2,10,9,11,12,3,4,8,13,15,14,16,5,6,17,20,21,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s4s8s11;s7;s8s10;s10s14;s9s11s15;s5s12;s6s12;s14;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;.6133,-3.9249,0;.4397,-2.9401,0;6.3118,-5.635,0;3.4324,-4.951,0;4.8118,-6.501,0;2.5827,.3364,0;-.5,-2.5981,0;1.553,-4.2669,0;4.3721,-5.293,0;2.4927,-4.6089,0;5.3118,-5.635,0;1.6691,.7431,0;2.4781,-.6581,0;1.211,-5.2066,0;1.8942,-6.2534,0;-.25,.433,0;1.25,-2.1651,0;.2303,-4.2463,0;6.225,-5.1426,0;6.7816,-5.464,0;3.2614,-5.4208,0;3.6034,-4.4811,0;4.4288,-6.8224,0;4.4288,-6.1796,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;1.724,-3.7971,0;4.5431,-4.8231,0;2.6637,-4.1391,0;.7186,-5.2934,0;2.2156,-6.6364,0;5.3986,-5.1426,0;

Duplicates ChEBI3196_p7;ChEBI31958_p7;ChEBI181611_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p7.sdf

Formula	C₁₆H₁₈NO₄
MW	288.32
InChIKey	JKZMYBLUKAMPKM-VPIBRHNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.9007
PSA	63.36
MR	79.3673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.02558
PM7_Total_Energy_ev	-3567.57976
PM7_Electronic_Energy_ev	-26111.43054
PM7_Dipole_Debye	6.97023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.873
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	281.78
PM7_COSMO_Volue_cubic_ang	324.12
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	11.873
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-7.8495
PM7_Electronigativity_ev	7.8495
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	7.656847303342861
OPENEYE_Name	(1~{S},12~{R},13~{S},15~{R},16~{S})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-2,4(8),9,17-tetraene-15,16-diol
SMILES	c1c2c(cc3c1OCO3)C4C5=CC(C(CC5[NH+](C2)C4)O)O
Canonical_SMILES	O[C@H]1C=C2[C@H]3C[N@@H+]([C@H]2C[C@H]1O)Cc1c3cc2OCOc2c1
InChI	1/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/p+1/fC16H18NO4/h17H/q+1
InChI_3D	1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/p+1/t11-,12-,13-,14+/m0/s1
AuxInfo	1/1/N:1,7,2,10,9,11,12,3,4,8,13,15,14,16,5,6,17,20,21,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s4s8s11;s7;s8s10;s10s14;s9s11s15;s5s12;s6s12;s14;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;.6133,-3.9249,0;.4397,-2.9401,0;6.3118,-5.635,0;3.4324,-4.951,0;4.8118,-6.501,0;2.5827,.3364,0;-.5,-2.5981,0;1.553,-4.2669,0;4.3721,-5.293,0;2.4927,-4.6089,0;5.3118,-5.635,0;1.6691,.7431,0;2.4781,-.6581,0;1.211,-5.2066,0;1.8942,-6.2534,0;-.25,.433,0;1.25,-2.1651,0;.2303,-4.2463,0;6.225,-5.1426,0;6.7816,-5.464,0;3.2614,-5.4208,0;3.6034,-4.4811,0;4.4288,-6.8224,0;4.4288,-6.1796,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;1.724,-3.7971,0;4.5431,-4.8231,0;2.6637,-4.1391,0;.7186,-5.2934,0;2.2156,-6.6364,0;5.3986,-5.1426,0;
Duplicates	ChEBI3196_p7;ChEBI31958_p7;ChEBI181611_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p7.sdf