CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9010_p0 (4045)

Formula C₁₉H₂₅NO₄

MW 331.41

InChIKey VPMWDFRZSIMDKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.5382

PSA 81.95

MR 93.7293

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.97712

PM7_Total_Energy_ev -4038.09887

PM7_Electronic_Energy_ev -32841.467

PM7_Dipole_Debye 2.79539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 337.87

PM7_COSMO_Volue_cubic_ang 429.15

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.1580041821561338

OPENEYE_Name 4-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]-2-(hydroxymethyl)phenol

SMILES c1cc(ccc1CC(C)NCC(c2ccc(c(c2)CO)O)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@H](NC[C@@H](c1ccc(c(c1)CO)O)O)C

InChI 1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3

InChI_3D 1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/t13-,19+/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,15,7,17,16,19,8,9,10,11,12,18,20,22,21,23,24/E:(3,4)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s10;;s9s17;s13s15;s17s19;s12;s16;s18;s11s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-4.4627,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3332,-3.5001,0;-3.5952,-4.5,0;;-3.5981,-3.5,0;-4.4657,-5.0026,0;0,2.0104,0;-5.3391,-4.5052,0;-2,-1,0;-.866,3.5104,0;0,-1,0;-4.4628,-6.0026,0;-1.866,-2.5,0;-2.7321,-3,0;-1,-1,0;-1,-2,0;-6.2052,-5.0052,0;-4.4598,-7.0026,0;-2.2321,-3.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4619,-2.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7655,-3.2488,0;-3.1618,-4.7494,0;-2,-.5,0;-2,-1.5,0;-2.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;0,-1.5,0;-4.9627,-6.0041,0;-3.9628,-6.0011,0;-2.116,-2.067,0;-1.616,-2.933,0;-2.9821,-2.567,0;-1,-.5,0;-.567,-2.25,0;-6.6382,-4.7552,0;-4.8921,-7.2539,0;-1.7321,-3.866,0;

Duplicates ChEBI9010_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p0.sdf

Formula	C₁₉H₂₅NO₄
MW	331.41
InChIKey	VPMWDFRZSIMDKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.5382
PSA	81.95
MR	93.7293
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.97712
PM7_Total_Energy_ev	-4038.09887
PM7_Electronic_Energy_ev	-32841.467
PM7_Dipole_Debye	2.79539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	337.87
PM7_COSMO_Volue_cubic_ang	429.15
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.1580041821561338
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILES	c1cc(ccc1CC(C)NCC(c2ccc(c(c2)CO)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H](NC[C@@H](c1ccc(c(c1)CO)O)O)C
InChI	1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3
InChI_3D	1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/t13-,19+/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,15,7,17,16,19,8,9,10,11,12,18,20,22,21,23,24/E:(3,4)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s10;;s9s17;s13s15;s17s19;s12;s16;s18;s11s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-4.4627,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3332,-3.5001,0;-3.5952,-4.5,0;;-3.5981,-3.5,0;-4.4657,-5.0026,0;0,2.0104,0;-5.3391,-4.5052,0;-2,-1,0;-.866,3.5104,0;0,-1,0;-4.4628,-6.0026,0;-1.866,-2.5,0;-2.7321,-3,0;-1,-1,0;-1,-2,0;-6.2052,-5.0052,0;-4.4598,-7.0026,0;-2.2321,-3.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4619,-2.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7655,-3.2488,0;-3.1618,-4.7494,0;-2,-.5,0;-2,-1.5,0;-2.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;0,-1.5,0;-4.9627,-6.0041,0;-3.9628,-6.0011,0;-2.116,-2.067,0;-1.616,-2.933,0;-2.9821,-2.567,0;-1,-.5,0;-.567,-2.25,0;-6.6382,-4.7552,0;-4.8921,-7.2539,0;-1.7321,-3.866,0;
Duplicates	ChEBI9010_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p0.sdf