CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3196_p0 (1097)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey JKZMYBLUKAMPKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.6865

PSA 62.16

MR 78.4046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.32897

PM7_Total_Energy_ev -3560.62147

PM7_Electronic_Energy_ev -25703.1308

PM7_Dipole_Debye 2.22979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 281.63

PM7_COSMO_Volue_cubic_ang 321.67

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.3643764214434904

OPENEYE_Name (1~{S},12~{R},13~{S},15~{R},16~{S})-5,7-dioxa-12-azapentacyclo[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(CC5N(C2)C4)O)O

Canonical_SMILES O[C@H]1C=C2[C@H](C[C@H]1O)N1C[C@H]2c2cc3OCOc3cc2C1

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

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/t11-,12-,13-,14+/m0/s1

AuxInfo 1/0/N:1,7,2,10,9,11,12,3,4,8,13,15,14,16,5,6,17,20,21,18,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/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;6.0778,-4.9922,0;3.4324,-4.951,0;5.4855,-6.6198,0;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;2.1516,-2.6225,0;1.8942,-6.2534,0;-.25,.433,0;1.25,-2.1651,0;.2303,-4.2463,0;5.6948,-4.6708,0;6.3278,-4.5592,0;3.2614,-5.4208,0;3.6034,-4.4811,0;5.3986,-7.1122,0;4.9855,-6.6198,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;1.382,-4.7368,0;4.2011,-5.7628,0;2.6637,-4.1391,0;2.644,-2.5356,0;1.4018,-6.3402,0;

Duplicates ChEBI3196_p0;ChEBI31958_p0;ChEBI181611_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	JKZMYBLUKAMPKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.6865
PSA	62.16
MR	78.4046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.32897
PM7_Total_Energy_ev	-3560.62147
PM7_Electronic_Energy_ev	-25703.1308
PM7_Dipole_Debye	2.22979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	281.63
PM7_COSMO_Volue_cubic_ang	321.67
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.3643764214434904
OPENEYE_Name	(1~{S},12~{R},13~{S},15~{R},16~{S})-5,7-dioxa-12-azapentacyclo[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(CC5N(C2)C4)O)O
Canonical_SMILES	O[C@H]1C=C2[C@H](C[C@H]1O)N1C[C@H]2c2cc3OCOc3cc2C1
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
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/t11-,12-,13-,14+/m0/s1
AuxInfo	1/0/N:1,7,2,10,9,11,12,3,4,8,13,15,14,16,5,6,17,20,21,18,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/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;6.0778,-4.9922,0;3.4324,-4.951,0;5.4855,-6.6198,0;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;2.1516,-2.6225,0;1.8942,-6.2534,0;-.25,.433,0;1.25,-2.1651,0;.2303,-4.2463,0;5.6948,-4.6708,0;6.3278,-4.5592,0;3.2614,-5.4208,0;3.6034,-4.4811,0;5.3986,-7.1122,0;4.9855,-6.6198,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;1.382,-4.7368,0;4.2011,-5.7628,0;2.6637,-4.1391,0;2.644,-2.5356,0;1.4018,-6.3402,0;
Duplicates	ChEBI3196_p0;ChEBI31958_p0;ChEBI181611_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3196_p0.sdf