CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00315_p7 (287)

Formula C₁₆H₂₂N₃O₂

MW 288.37

InChIKey ULSDMUVEXKOYBU-NJZZNAIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 0.8346

PSA 58.56

MR 87.5031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.643

PM7_Total_Energy_ev -3405.06411

PM7_Electronic_Energy_ev -26142.97031

PM7_Dipole_Debye 11.05858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.268

PM7_LUMO_Energy_ev -3.541

PM7_COSMO_Area_square_ang 304.22

PM7_COSMO_Volue_cubic_ang 362.17

PM7_Electron_Affinity_ev 3.541

PM7_Ionization_Energy_ev 11.268

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.4045

PM7_Electronigativity_ev 7.4045

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 7.095460107415556

OPENEYE_Name dimethyl-[2-[5-[[(4~{S})-2-oxooxazolidin-4-yl]methyl]-1~{H}-indol-3-yl]ethyl]ammonium

SMILES c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES O=C1OC[C@@H](N1)Cc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2

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)/p+1/fC16H22N3O2/h18-19H/q+1

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)/p+1/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:43cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;4.5718,-2.8567,0;3.9297,-4.1168,0;-.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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-2.5395,-.0313,0;3.1452,-3.3202,0;

Duplicates DB00315_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p7.sdf

Formula	C₁₆H₂₂N₃O₂
MW	288.37
InChIKey	ULSDMUVEXKOYBU-NJZZNAIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	0.8346
PSA	58.56
MR	87.5031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.643
PM7_Total_Energy_ev	-3405.06411
PM7_Electronic_Energy_ev	-26142.97031
PM7_Dipole_Debye	11.05858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.268
PM7_LUMO_Energy_ev	-3.541
PM7_COSMO_Area_square_ang	304.22
PM7_COSMO_Volue_cubic_ang	362.17
PM7_Electron_Affinity_ev	3.541
PM7_Ionization_Energy_ev	11.268
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.4045
PM7_Electronigativity_ev	7.4045
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	7.095460107415556
OPENEYE_Name	dimethyl-[2-[5-[[(4~{S})-2-oxooxazolidin-4-yl]methyl]-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	O=C1OC[C@@H](N1)Cc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2
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)/p+1/fC16H22N3O2/h18-19H/q+1
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)/p+1/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:43cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;4.5718,-2.8567,0;3.9297,-4.1168,0;-.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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-2.5395,-.0313,0;3.1452,-3.3202,0;
Duplicates	DB00315_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00315_p7.sdf