CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31053_p0 (9092)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey YLFKDWVECRVHGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

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 0.38

logP 0.759

PSA 62.16

MR 85.2086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.3786

PM7_Total_Energy_ev -3737.45971

PM7_Electronic_Energy_ev -29621.6177

PM7_Dipole_Debye 5.05581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 299.76

PM7_COSMO_Volue_cubic_ang 353.76

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.1135566612034653

OPENEYE_Name (1~{R},2~{S},4~{R},12~{R},14~{S})-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-2,14-diol

SMILES c1cc(c2c3c1CN(CC(C34C=CC(CC4O2)O)O)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@H]1[C@@]3(C=C[C@H](C1)O)[C@H](O)CN(C2)C

InChI 1/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3

InChI_3D 1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/t11-,13-,14-,17-/m1/s1

AuxInfo 1/0/N:16,17,1,2,7,8,10,9,11,3,12,6,14,13,4,5,15,18,20,21,22,19/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s7s10;s10;s11;s4s8s13s14;;;s9s11s16;s5s13;s12;s14;s6s17;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s21;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;3.2219,-.3349,0;2.4888,-1.0151,0;2.47,2.2145,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;5.3044,-1.3852,0;4.8941,.1809,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;3.4719,-.7679,0;1.9755,2.289,0;2.9644,2.1399,0;2.5445,2.7089,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.6842,-1.7104,0;5.0054,.6684,0;

Duplicates ChEBI31053_p0;ChEBI182512_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p0.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	YLFKDWVECRVHGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
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	0.38
logP	0.759
PSA	62.16
MR	85.2086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.3786
PM7_Total_Energy_ev	-3737.45971
PM7_Electronic_Energy_ev	-29621.6177
PM7_Dipole_Debye	5.05581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	299.76
PM7_COSMO_Volue_cubic_ang	353.76
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.1135566612034653
OPENEYE_Name	(1~{R},2~{S},4~{R},12~{R},14~{S})-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-2,14-diol
SMILES	c1cc(c2c3c1CN(CC(C34C=CC(CC4O2)O)O)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@H]1[C@@]3(C=C[C@H](C1)O)[C@H](O)CN(C2)C
InChI	1/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3
InChI_3D	1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/t11-,13-,14-,17-/m1/s1
AuxInfo	1/0/N:16,17,1,2,7,8,10,9,11,3,12,6,14,13,4,5,15,18,20,21,22,19/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s7s10;s10;s11;s4s8s13s14;;;s9s11s16;s5s13;s12;s14;s6s17;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s21;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;3.2219,-.3349,0;2.4888,-1.0151,0;2.47,2.2145,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;5.3044,-1.3852,0;4.8941,.1809,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;3.4719,-.7679,0;1.9755,2.289,0;2.9644,2.1399,0;2.5445,2.7089,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.6842,-1.7104,0;5.0054,.6684,0;
Duplicates	ChEBI31053_p0;ChEBI182512_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p0.sdf