CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00809_s0 (917)

Formula C₁₇H₂₀N₂O₂

MW 284.36

InChIKey BGDKAVGWHJFAGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.2062

PSA 53.43

MR 81.9828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.6203

PM7_Total_Energy_ev -3320.72555

PM7_Electronic_Energy_ev -25365.09113

PM7_Dipole_Debye 2.16769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 302

PM7_COSMO_Volue_cubic_ang 363.83

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.5881685418045444

OPENEYE_Name (2~{S})-~{N}-ethyl-3-hydroxy-2-phenyl-~{N}-(4-pyridylmethyl)propanamide

SMILES c1ccc(cc1)C(C(=O)N(Cc2ccncc2)CC)CO

Canonical_SMILES CCN(C(=O)[C@@H](c1ccccc1)CO)Cc1ccncc1

InChI 1/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

InChI_3D 1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:13,15,1,2,3,4,5,6,7,8,9,14,16,11,10,17,12,18,19,21,20/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;s11;s13;;s10s12s16;s8d9;s12s14s15;d12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-4.9887,-.1198,0;-4.9916,-1.1198,0;-4.1241,.3827,0;-4.121,-1.6224,0;-3.2535,-.1199,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2476,-1.125,0;;-.866,-2.5,0;1.7321,-3,0;0,-1,0;.866,-2.5,0;-2.2321,-2.866,0;-1.7321,-2,0;0,2.0104,0;0,-2,0;-.866,-3.5,0;-2.7321,-3.7321,0;-5.4217,.1302,0;-5.4249,-1.3692,0;-4.1248,.8827,0;-4.1225,-2.1224,0;-2.8213,.1314,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;-2.6651,-2.616,0;-1.799,-3.116,0;-1.4821,-1.567,0;-3.2321,-3.7321,0;

Duplicates DB00809_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00809_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00809_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00809_s0.sdf

Formula	C₁₇H₂₀N₂O₂
MW	284.36
InChIKey	BGDKAVGWHJFAGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.2062
PSA	53.43
MR	81.9828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.6203
PM7_Total_Energy_ev	-3320.72555
PM7_Electronic_Energy_ev	-25365.09113
PM7_Dipole_Debye	2.16769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	302
PM7_COSMO_Volue_cubic_ang	363.83
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.5881685418045444
OPENEYE_Name	(2~{S})-~{N}-ethyl-3-hydroxy-2-phenyl-~{N}-(4-pyridylmethyl)propanamide
SMILES	c1ccc(cc1)C(C(=O)N(Cc2ccncc2)CC)CO
Canonical_SMILES	CCN(C(=O)[C@@H](c1ccccc1)CO)Cc1ccncc1
InChI	1/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
InChI_3D	1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:13,15,1,2,3,4,5,6,7,8,9,14,16,11,10,17,12,18,19,21,20/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;s11;s13;;s10s12s16;s8d9;s12s14s15;d12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-4.9887,-.1198,0;-4.9916,-1.1198,0;-4.1241,.3827,0;-4.121,-1.6224,0;-3.2535,-.1199,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2476,-1.125,0;;-.866,-2.5,0;1.7321,-3,0;0,-1,0;.866,-2.5,0;-2.2321,-2.866,0;-1.7321,-2,0;0,2.0104,0;0,-2,0;-.866,-3.5,0;-2.7321,-3.7321,0;-5.4217,.1302,0;-5.4249,-1.3692,0;-4.1248,.8827,0;-4.1225,-2.1224,0;-2.8213,.1314,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;-2.6651,-2.616,0;-1.799,-3.116,0;-1.4821,-1.567,0;-3.2321,-3.7321,0;
Duplicates	DB00809_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00809_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00809_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00809_s0.sdf