CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00867_p0 (996)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey IOVGROKTTNBUGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.7429

PSA 72.72

MR 83.1325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.74584

PM7_Total_Energy_ev -3443.50054

PM7_Electronic_Energy_ev -23855.43064

PM7_Dipole_Debye 3.71345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 329.57

PM7_COSMO_Volue_cubic_ang 365.74

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 2.3511771822957415

OPENEYE_Name 4-[2-[[(1~{R},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]phenol

SMILES c1cc(ccc1CCNC(C)C(c2ccc(cc2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCN[C@@H]([C@H](c1ccc(cc1)O)O)C

InChI 1/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3

InChI_3D 1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,14,15,17,9,10,11,12,16,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;s10;s13s16;s15s17;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-1.134,-5.2291,0;.3686,-6.0966,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6366,-6.0997,0;-.134,-6.9672,0;;-.134,-5.2321,0;0,2.0104,0;-1.1392,-6.9731,0;1.366,-2.634,0;0,-1,0;0,-2,0;.366,-4.366,0;.866,-3.5,0;0,-3,0;0,3.0104,0;-1.6392,-7.8391,0;1.2321,-4.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3834,-4.7958,0;.8686,-6.0959,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1366,-6.0982,0;.1172,-7.3995,0;1.799,-2.884,0;.933,-2.384,0;1.616,-2.201,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.067,-4.116,0;1.299,-3.75,0;-.433,-3.25,0;-.433,3.2604,0;-2.1392,-7.8391,0;1.6651,-4.616,0;

Duplicates DB00867_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00867_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00867_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00867_p0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	IOVGROKTTNBUGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.7429
PSA	72.72
MR	83.1325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.74584
PM7_Total_Energy_ev	-3443.50054
PM7_Electronic_Energy_ev	-23855.43064
PM7_Dipole_Debye	3.71345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	329.57
PM7_COSMO_Volue_cubic_ang	365.74
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	2.3511771822957415
OPENEYE_Name	4-[2-[[(1~{R},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]phenol
SMILES	c1cc(ccc1CCNC(C)C(c2ccc(cc2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCN[C@@H]([C@H](c1ccc(cc1)O)O)C
InChI	1/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
InChI_3D	1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,14,15,17,9,10,11,12,16,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;s10;s13s16;s15s17;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-1.134,-5.2291,0;.3686,-6.0966,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6366,-6.0997,0;-.134,-6.9672,0;;-.134,-5.2321,0;0,2.0104,0;-1.1392,-6.9731,0;1.366,-2.634,0;0,-1,0;0,-2,0;.366,-4.366,0;.866,-3.5,0;0,-3,0;0,3.0104,0;-1.6392,-7.8391,0;1.2321,-4.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3834,-4.7958,0;.8686,-6.0959,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1366,-6.0982,0;.1172,-7.3995,0;1.799,-2.884,0;.933,-2.384,0;1.616,-2.201,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.067,-4.116,0;1.299,-3.75,0;-.433,-3.25,0;-.433,3.2604,0;-2.1392,-7.8391,0;1.6651,-4.616,0;
Duplicates	DB00867_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00867_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00867_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00867_p0.sdf