CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00268_p7 (224)

Formula C₁₆H₂₅N₂O

MW 261.39

InChIKey UHSKFQJFRQCDBE-SMTZXGRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 1.5666

PSA 33.54

MR 84.5034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.68741

PM7_Total_Energy_ev -2964.93491

PM7_Electronic_Energy_ev -22072.43116

PM7_Dipole_Debye 11.97245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.537

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 320.8

PM7_COSMO_Volue_cubic_ang 354.81

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 11.537

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -7.68

PM7_Electronigativity_ev 7.68

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 7.646149857402126

OPENEYE_Name 2-(2-oxoindolin-4-yl)ethyl-dipropyl-ammonium

SMILES c1cc(c2c(c1)NC(=O)C2)CC[NH+](CCC)CCC

Canonical_SMILES CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2

InChI 1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1/fC16H25N2O/h17-18H/q+1

InChI_3D 1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1

AuxInfo 1/1/N:9,10,12,13,1,2,3,11,15,16,14,8,5,4,6,7,17,18,19/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;;;s5;s9;s10;s11;s12;s13;s6s7;s14s15s16;d7;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:0,1.0058,0;;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;-2.1336,-3.4962,0;3.8664,-3.4994,0;.8675,-1.4978,0;-1.1336,-3.4968,0;2.8664,-3.4988,0;.867,-2.4978,0;-.1336,-3.4973,0;1.8664,-3.4983,0;2.6938,1.3169,0;.8664,-3.4978,0;4.2858,.5024,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.1338,-3.9962,0;-2.1333,-2.9962,0;-2.6336,-3.496,0;3.8662,-3.9994,0;3.8667,-2.9994,0;4.3664,-3.4996,0;1.3675,-1.4981,0;.3675,-1.4975,0;-1.1333,-2.9968,0;-1.1338,-3.9968,0;2.8667,-2.9988,0;2.8662,-3.9988,0;.367,-2.4975,0;1.367,-2.4981,0;-.1333,-2.9973,0;-.1338,-3.9973,0;1.8667,-2.9983,0;1.8662,-3.9983,0;2.8483,1.7924,0;.8662,-3.9978,0;

Duplicates DB00268_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p7.sdf

Formula	C₁₆H₂₅N₂O
MW	261.39
InChIKey	UHSKFQJFRQCDBE-SMTZXGRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	1.5666
PSA	33.54
MR	84.5034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.68741
PM7_Total_Energy_ev	-2964.93491
PM7_Electronic_Energy_ev	-22072.43116
PM7_Dipole_Debye	11.97245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.537
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	320.8
PM7_COSMO_Volue_cubic_ang	354.81
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	11.537
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-7.68
PM7_Electronigativity_ev	7.68
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	7.646149857402126
OPENEYE_Name	2-(2-oxoindolin-4-yl)ethyl-dipropyl-ammonium
SMILES	c1cc(c2c(c1)NC(=O)C2)CC[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2
InChI	1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1/fC16H25N2O/h17-18H/q+1
InChI_3D	1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1
AuxInfo	1/1/N:9,10,12,13,1,2,3,11,15,16,14,8,5,4,6,7,17,18,19/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;;;s5;s9;s10;s11;s12;s13;s6s7;s14s15s16;d7;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:0,1.0058,0;;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;-2.1336,-3.4962,0;3.8664,-3.4994,0;.8675,-1.4978,0;-1.1336,-3.4968,0;2.8664,-3.4988,0;.867,-2.4978,0;-.1336,-3.4973,0;1.8664,-3.4983,0;2.6938,1.3169,0;.8664,-3.4978,0;4.2858,.5024,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.1338,-3.9962,0;-2.1333,-2.9962,0;-2.6336,-3.496,0;3.8662,-3.9994,0;3.8667,-2.9994,0;4.3664,-3.4996,0;1.3675,-1.4981,0;.3675,-1.4975,0;-1.1333,-2.9968,0;-1.1338,-3.9968,0;2.8667,-2.9988,0;2.8662,-3.9988,0;.367,-2.4975,0;1.367,-2.4981,0;-.1333,-2.9973,0;-.1338,-3.9973,0;1.8667,-2.9983,0;1.8662,-3.9983,0;2.8483,1.7924,0;.8662,-3.9978,0;
Duplicates	DB00268_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p7.sdf