CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00674_p7 (740)

Formula C₁₇H₂₂NO₃

MW 288.37

InChIKey ASUTZQLVASHGKV-XKDPIQLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

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 1.74

logP 2.0024

PSA 43.13

MR 85.0095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.23182

PM7_Total_Energy_ev -3449.45871

PM7_Electronic_Energy_ev -27314.02241

PM7_Dipole_Debye 13.8845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.348

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 297.21

PM7_COSMO_Volue_cubic_ang 346.54

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 11.348

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -7.563

PM7_Electronigativity_ev 7.563

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 7.556006472919419

OPENEYE_Name (1~{S},4~{R},12~{S},14~{R})-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-ol

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

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

InChI 1/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/p+1/fC17H22NO3/h18H/q+1

InChI_3D 1S/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,18,20,21,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;;s9s12s16;s5s14;s13;s6s17;s1;s2;s7;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;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;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;1.7651,-2.4622,0;5.3044,-1.3852,0;-.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;3.6997,-.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;4.607,-2.1533,0;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;5.6842,-1.7104,0;2.0709,1.6586,0;

Duplicates DB00674_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p7.sdf

Formula	C₁₇H₂₂NO₃
MW	288.37
InChIKey	ASUTZQLVASHGKV-XKDPIQLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
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	1.74
logP	2.0024
PSA	43.13
MR	85.0095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.23182
PM7_Total_Energy_ev	-3449.45871
PM7_Electronic_Energy_ev	-27314.02241
PM7_Dipole_Debye	13.8845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.348
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	297.21
PM7_COSMO_Volue_cubic_ang	346.54
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	11.348
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-7.563
PM7_Electronigativity_ev	7.563
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	7.556006472919419
OPENEYE_Name	(1~{S},4~{R},12~{S},14~{R})-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-ol
SMILES	c1cc(c2c3c1C[NH+](CCC34C=CC(CC4O2)O)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]3(CC[N@H+](C2)C)C=C[C@@H](C1)O
InChI	1/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/p+1/fC17H22NO3/h18H/q+1
InChI_3D	1S/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,18,20,21,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;;s9s12s16;s5s14;s13;s6s17;s1;s2;s7;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;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;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;1.7651,-2.4622,0;5.3044,-1.3852,0;-.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;3.6997,-.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;4.607,-2.1533,0;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;5.6842,-1.7104,0;2.0709,1.6586,0;
Duplicates	DB00674_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p7.sdf