CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00674_p0 (739)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey ASUTZQLVASHGKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.7882

PSA 41.93

MR 84.0468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.561

PM7_Total_Energy_ev -3442.25577

PM7_Electronic_Energy_ev -26999.49604

PM7_Dipole_Debye 3.86498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 293.29

PM7_COSMO_Volue_cubic_ang 341.31

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.154

PM7_Electronigativity_ev 4.154

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.01209375

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

SMILES c1cc(c2c3c1CN(CCC34C=CC(CC4O2)O)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(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

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/t12-,14-,17-/m0/s1

AuxInfo 1/0/N:16,17,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,18,20,21,19/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-.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;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;

Duplicates DB00674_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	ASUTZQLVASHGKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.7882
PSA	41.93
MR	84.0468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.561
PM7_Total_Energy_ev	-3442.25577
PM7_Electronic_Energy_ev	-26999.49604
PM7_Dipole_Debye	3.86498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	293.29
PM7_COSMO_Volue_cubic_ang	341.31
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.154
PM7_Electronigativity_ev	4.154
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.01209375
OPENEYE_Name	(1~{S},4~{R},12~{S},14~{R})-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILES	c1cc(c2c3c1CN(CCC34C=CC(CC4O2)O)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(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
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/t12-,14-,17-/m0/s1
AuxInfo	1/0/N:16,17,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,18,20,21,19/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-.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;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;
Duplicates	DB00674_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00674_p0.sdf