CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31053_p7 (9093)

Formula C₁₇H₂₂NO₄

MW 304.37

InChIKey YLFKDWVECRVHGB-SKKFEPNJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

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 0.38

logP 0.9732

PSA 63.36

MR 86.1713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.31217

PM7_Total_Energy_ev -3744.4931

PM7_Electronic_Energy_ev -29974.43817

PM7_Dipole_Debye 12.66979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 302.4

PM7_COSMO_Volue_cubic_ang 358.33

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -7.6995

PM7_Electronigativity_ev 7.6995

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 7.880140934467633

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

SMILES c1cc(c2c3c1C[NH+](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)C[N@@H+](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/p+1/fC17H22NO4/h18H/q+1

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/p+1/t11-,13-,14-,17-/m1/s1

AuxInfo 1/1/N:16,17,1,2,7,8,10,9,11,3,12,6,14,13,4,5,15,18,20,21,22,19/F:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.6038,2.4159,0;-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;3.2637,2.7825,0;3.9438,2.0494,0;3.9703,2.756,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.6842,-1.7104,0;5.0054,.6684,0;2.0709,1.6586,0;

Duplicates ChEBI31053_p7;ChEBI182512_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p7.sdf

Formula	C₁₇H₂₂NO₄
MW	304.37
InChIKey	YLFKDWVECRVHGB-SKKFEPNJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
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	0.38
logP	0.9732
PSA	63.36
MR	86.1713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.31217
PM7_Total_Energy_ev	-3744.4931
PM7_Electronic_Energy_ev	-29974.43817
PM7_Dipole_Debye	12.66979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	302.4
PM7_COSMO_Volue_cubic_ang	358.33
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-7.6995
PM7_Electronigativity_ev	7.6995
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	7.880140934467633
OPENEYE_Name	(1~{R},2~{S},4~{R},12~{R},14~{S})-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-2,14-diol
SMILES	c1cc(c2c3c1C[NH+](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)C[N@@H+](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/p+1/fC17H22NO4/h18H/q+1
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/p+1/t11-,13-,14-,17-/m1/s1
AuxInfo	1/1/N:16,17,1,2,7,8,10,9,11,3,12,6,14,13,4,5,15,18,20,21,22,19/F:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.6038,2.4159,0;-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;3.2637,2.7825,0;3.9438,2.0494,0;3.9703,2.756,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.6842,-1.7104,0;5.0054,.6684,0;2.0709,1.6586,0;
Duplicates	ChEBI31053_p7;ChEBI182512_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31053_p7.sdf