CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31789_p7 (9781)

Formula C₁₇H₂₄NO₃

MW 290.38

InChIKey GJRMHIXYLGOZSE-ADJOFYGKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.2264

PSA 43.13

MR 85.4835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.40309

PM7_Total_Energy_ev -3477.22706

PM7_Electronic_Energy_ev -28189.79749

PM7_Dipole_Debye 13.55236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.319

PM7_LUMO_Energy_ev -3.736

PM7_COSMO_Area_square_ang 299.11

PM7_COSMO_Volue_cubic_ang 354.18

PM7_Electron_Affinity_ev 3.736

PM7_Ionization_Energy_ev 11.319

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -7.5275

PM7_Electronigativity_ev 7.5275

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 7.472406204668337

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

SMILES c1cc(c2c3c1C[NH+](CCC34CCC(CC4O2)O)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@]3(CC[C@@H](C1)O)CC[N@H+](C2)C

InChI 1/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/p+1/fC17H24NO3/h18H/q+1

InChI_3D 1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,8,9,10,12,11,7,3,14,6,13,4,5,15,18,20,21,19/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s8s11;s4s9s10s13;;;s7s12s16;s5s13;s14;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s18;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.3653,.9309,0;4.1975,-.7313,0;3.2612,-.38,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;2.6526,-2.0016,0;4.3613,-1.7178,0;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;6.0116,-1.1357,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;.8709,1.0054,0;1.328,1.4295,0;4.2892,-.2398,0;4.6975,-.7363,0;2.8815,-.0548,0;3.5156,.0505,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;3.0389,-1.684,0;4.607,-2.1533,0;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;6.3914,-1.4609,0;2.0709,1.6586,0;

Duplicates ChEBI31789_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31789_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31789_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31789_p7.sdf

Formula	C₁₇H₂₄NO₃
MW	290.38
InChIKey	GJRMHIXYLGOZSE-ADJOFYGKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.2264
PSA	43.13
MR	85.4835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.40309
PM7_Total_Energy_ev	-3477.22706
PM7_Electronic_Energy_ev	-28189.79749
PM7_Dipole_Debye	13.55236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.319
PM7_LUMO_Energy_ev	-3.736
PM7_COSMO_Area_square_ang	299.11
PM7_COSMO_Volue_cubic_ang	354.18
PM7_Electron_Affinity_ev	3.736
PM7_Ionization_Energy_ev	11.319
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-7.5275
PM7_Electronigativity_ev	7.5275
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	7.472406204668337
OPENEYE_Name	(1~{R},4~{R},12~{S},14~{S})-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9-trien-14-ol
SMILES	c1cc(c2c3c1C[NH+](CCC34CCC(CC4O2)O)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@]3(CC[C@@H](C1)O)CC[N@H+](C2)C
InChI	1/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/p+1/fC17H24NO3/h18H/q+1
InChI_3D	1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,8,9,10,12,11,7,3,14,6,13,4,5,15,18,20,21,19/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s8s11;s4s9s10s13;;;s7s12s16;s5s13;s14;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s18;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.3653,.9309,0;4.1975,-.7313,0;3.2612,-.38,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;2.6526,-2.0016,0;4.3613,-1.7178,0;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;6.0116,-1.1357,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;.8709,1.0054,0;1.328,1.4295,0;4.2892,-.2398,0;4.6975,-.7363,0;2.8815,-.0548,0;3.5156,.0505,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;3.0389,-1.684,0;4.607,-2.1533,0;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;6.3914,-1.4609,0;2.0709,1.6586,0;
Duplicates	ChEBI31789_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31789_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31789_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31789_p7.sdf