CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13990_p7 (11744)

Formula C₁₆H₂₅N₂O

MW 261.39

InChIKey MZLRMPTVOVJXLW-JICOCMBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.1209

PSA 40.46

MR 83.0904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.46991

PM7_Total_Energy_ev -2964.80717

PM7_Electronic_Energy_ev -23493.95347

PM7_Dipole_Debye 5.2653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -3.055

PM7_COSMO_Area_square_ang 298.96

PM7_COSMO_Volue_cubic_ang 348.33

PM7_Electron_Affinity_ev 3.055

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -7.177

PM7_Electronigativity_ev 7.177

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 6.248099102377487

OPENEYE_Name 2-(4-hydroxy-1~{H}-indol-3-yl)ethyl-dipropyl-ammonium

SMILES c1cc2c(c(c[nH]2)CC[NH+](CCC)CCC)c(c1)O

Canonical_SMILES CCC[NH+](CCc1c[nH]c2c1c(O)ccc2)CCC

InChI 1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3/p+1/fC16H25N2O/h18H/q+1

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

AuxInfo 1/1/N:9,10,12,13,1,2,3,11,15,16,14,4,6,7,8,5,17,18,19/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s9;s10;s11;s12;s13;s4s7;s14s15s16;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s18;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.7675,-4.0926,0;6.4739,-2.2388,0;3.0028,-1.2636,0;1.7186,-3.7837,0;5.5229,-2.5478,0;3.3117,-2.2146,0;2.6696,-3.4747,0;4.5718,-2.8567,0;2.6938,1.3169,0;3.6207,-3.1657,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;.613,-3.6171,0;.922,-4.5682,0;.292,-4.2471,0;6.6284,-2.7143,0;6.3194,-1.7633,0;6.9495,-2.0843,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.8731,-4.2592,0;1.5641,-3.3081,0;5.3684,-2.0722,0;5.6773,-3.0233,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8241,-3.9502,0;2.5152,-2.9992,0;4.4173,-2.3812,0;4.7263,-3.3323,0;2.8483,1.7924,0;1.3004,-1.748,0;3.7752,-3.6413,0;

Duplicates DB13990_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p7.sdf

Formula	C₁₆H₂₅N₂O
MW	261.39
InChIKey	MZLRMPTVOVJXLW-JICOCMBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.1209
PSA	40.46
MR	83.0904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.46991
PM7_Total_Energy_ev	-2964.80717
PM7_Electronic_Energy_ev	-23493.95347
PM7_Dipole_Debye	5.2653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-3.055
PM7_COSMO_Area_square_ang	298.96
PM7_COSMO_Volue_cubic_ang	348.33
PM7_Electron_Affinity_ev	3.055
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-7.177
PM7_Electronigativity_ev	7.177
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	6.248099102377487
OPENEYE_Name	2-(4-hydroxy-1~{H}-indol-3-yl)ethyl-dipropyl-ammonium
SMILES	c1cc2c(c(c[nH]2)CC[NH+](CCC)CCC)c(c1)O
Canonical_SMILES	CCC[NH+](CCc1c[nH]c2c1c(O)ccc2)CCC
InChI	1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3/p+1/fC16H25N2O/h18H/q+1
InChI_3D	1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,12,13,1,2,3,11,15,16,14,4,6,7,8,5,17,18,19/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s9;s10;s11;s12;s13;s4s7;s14s15s16;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s18;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.7675,-4.0926,0;6.4739,-2.2388,0;3.0028,-1.2636,0;1.7186,-3.7837,0;5.5229,-2.5478,0;3.3117,-2.2146,0;2.6696,-3.4747,0;4.5718,-2.8567,0;2.6938,1.3169,0;3.6207,-3.1657,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;.613,-3.6171,0;.922,-4.5682,0;.292,-4.2471,0;6.6284,-2.7143,0;6.3194,-1.7633,0;6.9495,-2.0843,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.8731,-4.2592,0;1.5641,-3.3081,0;5.3684,-2.0722,0;5.6773,-3.0233,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8241,-3.9502,0;2.5152,-2.9992,0;4.4173,-2.3812,0;4.7263,-3.3323,0;2.8483,1.7924,0;1.3004,-1.748,0;3.7752,-3.6413,0;
Duplicates	DB13990_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p7.sdf