CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00807_p7 (916)

Formula C₁₆H₂₇N₂O₃

MW 295.4

InChIKey KCLANYCVBBTKTO-KOAGVUFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 1.7203

PSA 65.99

MR 86.4206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.23525

PM7_Total_Energy_ev -3581.78157

PM7_Electronic_Energy_ev -25747.98994

PM7_Dipole_Debye 20.29383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 360.97

PM7_COSMO_Volue_cubic_ang 383.53

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 6.097

PM7_Global_Hardness_ev 3.0485

PM7_Global_Softness_ev 0.3280301787764474

PM7_Chemical_Potential_ev -7.0385

PM7_Electronigativity_ev 7.0385

PM7_Back_Donation_Energy_ev -0.762125

PM7_Electrophilicity_ev 8.12538662456946

OPENEYE_Name 2-(3-amino-4-propoxy-benzoyl)oxyethyl-diethyl-ammonium

SMILES c1cc(c(cc1C(=O)OCC[NH+](CC)CC)N)OCCC

Canonical_SMILES CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC

InChI 1/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1/fC16H27N2O3/h18H/q+1

InChI_3D 1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,14,15,16,3,4,5,6,7,17,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;s8;s9;s10;;s11;s14;s5;s12s13s14;d7;s6s15;s7s16;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5981,4.5104,0;2.866,-4.5,0;.866,-6.5,0;-1.7321,4.0104,0;1.866,-4.5,0;.866,-5.5,0;.866,-3.5,0;-.866,3.5104,0;.866,-2.5,0;1.735,2.0001,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;1.366,-3.5,0;.366,-3.5,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-2.5,0;1.366,-2.5,0;1.7365,2.5001,0;2.1673,1.7489,0;.366,-4.5,0;

Duplicates DB00807_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p7.sdf

Formula	C₁₆H₂₇N₂O₃
MW	295.4
InChIKey	KCLANYCVBBTKTO-KOAGVUFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	1.7203
PSA	65.99
MR	86.4206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.23525
PM7_Total_Energy_ev	-3581.78157
PM7_Electronic_Energy_ev	-25747.98994
PM7_Dipole_Debye	20.29383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	360.97
PM7_COSMO_Volue_cubic_ang	383.53
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	6.097
PM7_Global_Hardness_ev	3.0485
PM7_Global_Softness_ev	0.3280301787764474
PM7_Chemical_Potential_ev	-7.0385
PM7_Electronigativity_ev	7.0385
PM7_Back_Donation_Energy_ev	-0.762125
PM7_Electrophilicity_ev	8.12538662456946
OPENEYE_Name	2-(3-amino-4-propoxy-benzoyl)oxyethyl-diethyl-ammonium
SMILES	c1cc(c(cc1C(=O)OCC[NH+](CC)CC)N)OCCC
Canonical_SMILES	CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC
InChI	1/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1/fC16H27N2O3/h18H/q+1
InChI_3D	1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,14,15,16,3,4,5,6,7,17,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;s8;s9;s10;;s11;s14;s5;s12s13s14;d7;s6s15;s7s16;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5981,4.5104,0;2.866,-4.5,0;.866,-6.5,0;-1.7321,4.0104,0;1.866,-4.5,0;.866,-5.5,0;.866,-3.5,0;-.866,3.5104,0;.866,-2.5,0;1.735,2.0001,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;1.366,-3.5,0;.366,-3.5,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-2.5,0;1.366,-2.5,0;1.7365,2.5001,0;2.1673,1.7489,0;.366,-4.5,0;
Duplicates	DB00807_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p7.sdf