CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01736_t0 (1969)

Formula C₁₇H₃₆N₂O₂

MW 300.48

InChIKey JNGWKQJZIUZUPR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.2701

PSA 49.33

MR 89.9386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.29061

PM7_Total_Energy_ev -3536.90724

PM7_Electronic_Energy_ev -28450.08035

PM7_Dipole_Debye 6.68305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 1.185

PM7_COSMO_Area_square_ang 376.82

PM7_COSMO_Volue_cubic_ang 445.53

PM7_Electron_Affinity_ev -1.185

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -3.6545

PM7_Electronigativity_ev 3.6545

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.3798295536729002

OPENEYE_Name 3-(dodecanoylamino)-~{N},~{N}-dimethyl-propan-1-amine oxide

SMILES C(=O)(CCCCCCCCCCC)NCCC[N+](C)(C)[O-]

Canonical_SMILES CCCCCCCCCCCC(=O)NCCC[N+](O)(C)C

InChI 1/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h21H,4-16H2,1-3H3/p+1

AuxInfo 1/1/N:2,3,4,6,8,10,12,14,13,11,9,7,15,5,16,17,1,18,19,21,20/E:(2,3)/F:m/E:m/CRV:19+1,21-1/rA:57nCCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s13;;s15;s15;s1s16;s3s4s17;s19;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-5.5,-9.5263,0;-1.5,2.866,0;-2.5,3.866,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-2.5,.866,0;-1.5,.866,0;-2.5,1.866,0;-.5,.866,0;-2.5,2.866,0;-3.5,2.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.5,3.366,0;-1.5,2.366,0;-1,2.866,0;-2,3.866,0;-3,3.866,0;-2.5,4.366,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-.25,1.299,0;

Duplicates DB01736_t0;DB01736_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01736_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01736_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01736_t0.sdf

Formula	C₁₇H₃₆N₂O₂
MW	300.48
InChIKey	JNGWKQJZIUZUPR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.2701
PSA	49.33
MR	89.9386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.29061
PM7_Total_Energy_ev	-3536.90724
PM7_Electronic_Energy_ev	-28450.08035
PM7_Dipole_Debye	6.68305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	1.185
PM7_COSMO_Area_square_ang	376.82
PM7_COSMO_Volue_cubic_ang	445.53
PM7_Electron_Affinity_ev	-1.185
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-3.6545
PM7_Electronigativity_ev	3.6545
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.3798295536729002
OPENEYE_Name	3-(dodecanoylamino)-~{N},~{N}-dimethyl-propan-1-amine oxide
SMILES	C(=O)(CCCCCCCCCCC)NCCC[N+](C)(C)[O-]
Canonical_SMILES	CCCCCCCCCCCC(=O)NCCC[N+](O)(C)C
InChI	1/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h21H,4-16H2,1-3H3/p+1
AuxInfo	1/1/N:2,3,4,6,8,10,12,14,13,11,9,7,15,5,16,17,1,18,19,21,20/E:(2,3)/F:m/E:m/CRV:19+1,21-1/rA:57nCCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s13;;s15;s15;s1s16;s3s4s17;s19;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-5.5,-9.5263,0;-1.5,2.866,0;-2.5,3.866,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-2.5,.866,0;-1.5,.866,0;-2.5,1.866,0;-.5,.866,0;-2.5,2.866,0;-3.5,2.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.5,3.366,0;-1.5,2.366,0;-1,2.866,0;-2,3.866,0;-3,3.866,0;-2.5,4.366,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-.25,1.299,0;
Duplicates	DB01736_t0;DB01736_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01736_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01736_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01736_t0.sdf