CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08442 (8044)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey TWODFUZHWYZBHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.3214

PSA 60.77

MR 89.2535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.27963

PM7_Total_Energy_ev -3539.58272

PM7_Electronic_Energy_ev -26634.09082

PM7_Dipole_Debye 4.83853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 311.81

PM7_COSMO_Volue_cubic_ang 363.93

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.4765868916437097

OPENEYE_Name (2,4-dihydroxyphenyl)-[(2~{R})-2-(o-tolyl)pyrrolidin-1-yl]methanone

SMILES c1ccc(c(c1)C2CCCN2C(=O)c3ccc(cc3O)O)C

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)N1CCC[C@@H]1c1ccccc1C

InChI 1/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3

InChI_3D 1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:18,2,1,14,5,4,15,6,3,16,7,10,11,9,8,17,12,13,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;s8;;s14;s14;s9s15;s10;s13s16s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;s22;/rC:3.924,-1.1713,0;4.7375,-.5897,0;-1.8859,2.9088,0;3.0111,-.7629,0;4.6371,.4105,0;-2.7527,3.4074,0;-1.8918,4.9139,0;-1.0176,3.4153,0;2.9108,.2372,0;3.7232,.829,0;-2.7601,4.4074,0;-1.0162,4.4204,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6234,1.824,0;.5008,1.5426,0;1.3645,3.0439,0;-3.6291,4.9023,0;-.1524,4.9243,0;3.9739,-1.6688,0;5.193,-.7958,0;-1.8844,2.4088,0;2.6057,-1.0555,0;5.0438,.7013,0;-3.1846,3.1555,0;-1.8955,5.4139,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;3.1259,1.7741,0;3.5734,2.3215,0;4.1209,1.874,0;-3.632,5.4023,0;-.1546,5.4243,0;

Duplicates DB08442

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08442.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08442.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08442.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	TWODFUZHWYZBHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.3214
PSA	60.77
MR	89.2535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.27963
PM7_Total_Energy_ev	-3539.58272
PM7_Electronic_Energy_ev	-26634.09082
PM7_Dipole_Debye	4.83853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	311.81
PM7_COSMO_Volue_cubic_ang	363.93
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.4765868916437097
OPENEYE_Name	(2,4-dihydroxyphenyl)-[(2~{R})-2-(o-tolyl)pyrrolidin-1-yl]methanone
SMILES	c1ccc(c(c1)C2CCCN2C(=O)c3ccc(cc3O)O)C
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)N1CCC[C@@H]1c1ccccc1C
InChI	1/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3
InChI_3D	1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:18,2,1,14,5,4,15,6,3,16,7,10,11,9,8,17,12,13,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;s8;;s14;s14;s9s15;s10;s13s16s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;s22;/rC:3.924,-1.1713,0;4.7375,-.5897,0;-1.8859,2.9088,0;3.0111,-.7629,0;4.6371,.4105,0;-2.7527,3.4074,0;-1.8918,4.9139,0;-1.0176,3.4153,0;2.9108,.2372,0;3.7232,.829,0;-2.7601,4.4074,0;-1.0162,4.4204,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6234,1.824,0;.5008,1.5426,0;1.3645,3.0439,0;-3.6291,4.9023,0;-.1524,4.9243,0;3.9739,-1.6688,0;5.193,-.7958,0;-1.8844,2.4088,0;2.6057,-1.0555,0;5.0438,.7013,0;-3.1846,3.1555,0;-1.8955,5.4139,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;3.1259,1.7741,0;3.5734,2.3215,0;4.1209,1.874,0;-3.632,5.4023,0;-.1546,5.4243,0;
Duplicates	DB08442
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08442.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08442.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08442.sdf