CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7487_p7 (3338)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey QENVUHCAYXAROT-SOJBYYBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.2106

PSA 39.97

MR 84.0477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.58568

PM7_Total_Energy_ev -3422.24092

PM7_Electronic_Energy_ev -26372.88932

PM7_Dipole_Debye 15.86839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 294.86

PM7_COSMO_Volue_cubic_ang 341.69

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -7.8665

PM7_Electronigativity_ev 7.8665

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 8.025135812475684

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

SMILES c1cc(c2c3c1C[NH+](CCC34C=CC(=O)CC4O2)C)OC

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

InChI 1/C17H19NO3/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/h3-6,14H,7-10H2,1-2H3/p+1/fC17H20NO3/h18H/q+1

InChI_3D 1S/C17H19NO3/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/h3-6,14H,7-10H2,1-2H3/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,7,8,12,13,11,10,3,9,6,14,4,5,15,18,19,21,20/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s7;s3;s9;;s12;s11;s4s8s12s14;;;s10s13s16;d9;s5s14;s6s17;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;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;4.3613,-1.7178,0;1.3653,.9309,0;3.5889,-2.3529,0;3.2219,-.3349,0;3.1472,.6623,0;2.6526,-2.0016,0;2.4888,-1.0151,0;3.6038,2.4159,0;-1.5,-2.5981,0;2.3209,1.2256,0;5.2975,-2.0692,0;1.7651,-2.4622,0;-.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;3.6997,-.1875,0;3.4719,-.7679,0;3.3298,1.1277,0;3.6416,.5878,0;3.0389,-1.684,0;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;2.0709,1.6586,0;

Duplicates ChEBI7487_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7487_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7487_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7487_p7.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	QENVUHCAYXAROT-SOJBYYBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.2106
PSA	39.97
MR	84.0477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.58568
PM7_Total_Energy_ev	-3422.24092
PM7_Electronic_Energy_ev	-26372.88932
PM7_Dipole_Debye	15.86839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	294.86
PM7_COSMO_Volue_cubic_ang	341.69
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-7.8665
PM7_Electronigativity_ev	7.8665
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	8.025135812475684
OPENEYE_Name	(1~{S},4~{R},12~{S})-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-one
SMILES	c1cc(c2c3c1C[NH+](CCC34C=CC(=O)CC4O2)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]3(CC[N@H+](C2)C)C=CC(=O)C1
InChI	1/C17H19NO3/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/h3-6,14H,7-10H2,1-2H3/p+1/fC17H20NO3/h18H/q+1
InChI_3D	1S/C17H19NO3/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/h3-6,14H,7-10H2,1-2H3/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,7,8,12,13,11,10,3,9,6,14,4,5,15,18,19,21,20/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s7;s3;s9;;s12;s11;s4s8s12s14;;;s10s13s16;d9;s5s14;s6s17;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;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;4.3613,-1.7178,0;1.3653,.9309,0;3.5889,-2.3529,0;3.2219,-.3349,0;3.1472,.6623,0;2.6526,-2.0016,0;2.4888,-1.0151,0;3.6038,2.4159,0;-1.5,-2.5981,0;2.3209,1.2256,0;5.2975,-2.0692,0;1.7651,-2.4622,0;-.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;3.6997,-.1875,0;3.4719,-.7679,0;3.3298,1.1277,0;3.6416,.5878,0;3.0389,-1.684,0;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;2.0709,1.6586,0;
Duplicates	ChEBI7487_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7487_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7487_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7487_p7.sdf