CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00315_p0 (286)

Formula C₁₆H₂₁N₃O₂

MW 287.36

InChIKey ULSDMUVEXKOYBU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.2517

PSA 57.36

MR 86.2454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.27813

PM7_Total_Energy_ev -3397.64035

PM7_Electronic_Energy_ev -24915.10133

PM7_Dipole_Debye 7.0423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 324.45

PM7_COSMO_Volue_cubic_ang 358.79

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.3897297603032897

OPENEYE_Name (4~{S})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]oxazolidin-2-one

SMILES c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(C[C@H]1COC(=O)N1)cc2)C

InChI 1/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

AuxInfo 1/1/N:12,13,1,2,15,16,14,3,4,10,6,7,11,5,8,9,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;s10;;;s6s11;s7;s15;s4s8;s9s11;s12s13s16;d9;s9s10;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.7852,-.5693,0;-3.123,-2.0473,0;-2.3796,-1.3784,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.789,-.4646,0;3.6207,-3.1657,0;-4.455,.1732,0;-3.9921,-1.5522,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.7508,-2.3813,0;-3.4153,-2.453,0;-2.0855,-1.7828,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-2.5395,-.0313,0;

Duplicates DB00315_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p0.sdf

Formula	C₁₆H₂₁N₃O₂
MW	287.36
InChIKey	ULSDMUVEXKOYBU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.2517
PSA	57.36
MR	86.2454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.27813
PM7_Total_Energy_ev	-3397.64035
PM7_Electronic_Energy_ev	-24915.10133
PM7_Dipole_Debye	7.0423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	324.45
PM7_COSMO_Volue_cubic_ang	358.79
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.3897297603032897
OPENEYE_Name	(4~{S})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]oxazolidin-2-one
SMILES	c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(C[C@H]1COC(=O)N1)cc2)C
InChI	1/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
AuxInfo	1/1/N:12,13,1,2,15,16,14,3,4,10,6,7,11,5,8,9,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;s10;;;s6s11;s7;s15;s4s8;s9s11;s12s13s16;d9;s9s10;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.7852,-.5693,0;-3.123,-2.0473,0;-2.3796,-1.3784,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.789,-.4646,0;3.6207,-3.1657,0;-4.455,.1732,0;-3.9921,-1.5522,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.7508,-2.3813,0;-3.4153,-2.453,0;-2.0855,-1.7828,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-2.5395,-.0313,0;
Duplicates	DB00315_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p0.sdf