CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08447_p7 (8053)

Formula C₁₄H₂₁N₂O

MW 233.33

InChIKey KKQDXWHOFSMCSA-YOWZGLFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 0.7373

PSA 40.46

MR 72.7742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.33208

PM7_Total_Energy_ev -2664.30213

PM7_Electronic_Energy_ev -18426.48255

PM7_Dipole_Debye 14.39457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.666

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 284.62

PM7_COSMO_Volue_cubic_ang 312.29

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 11.666

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -7.7195

PM7_Electronigativity_ev 7.7195

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 7.549813790700621

OPENEYE_Name [7-(3-hydroxypropyl)-1~{H}-indol-3-yl]methyl-dimethyl-ammonium

SMILES c1cc2c(c[nH]c2c(c1)CCCO)C[NH+](C)C

Canonical_SMILES OCCCc1cccc2c1[nH]cc2C[NH+](C)C

InChI 1/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3/p+1/fC14H21N2O/h16H/q+1

InChI_3D 1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,1,13,3,11,2,14,4,12,6,7,5,8,15,16,17/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;;;s6;s7;s11;s13;s4s8;s9s10s12;s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s16;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;4.2628,-1.9057,0;3.6207,-3.1657,0;.868,2.5138,0;3.0028,-1.2636,0;.868,3.5138,0;.868,4.5138,0;2.6938,1.3169,0;3.3117,-2.2146,0;.868,5.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;.368,2.5138,0;1.368,2.5138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.368,3.5138,0;1.368,3.5138,0;.368,4.5138,0;1.368,4.5138,0;2.8483,1.7924,0;.435,5.7638,0;2.8362,-2.3691,0;

Duplicates DB08447_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p7.sdf

Formula	C₁₄H₂₁N₂O
MW	233.33
InChIKey	KKQDXWHOFSMCSA-YOWZGLFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	0.7373
PSA	40.46
MR	72.7742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.33208
PM7_Total_Energy_ev	-2664.30213
PM7_Electronic_Energy_ev	-18426.48255
PM7_Dipole_Debye	14.39457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.666
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	284.62
PM7_COSMO_Volue_cubic_ang	312.29
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	11.666
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-7.7195
PM7_Electronigativity_ev	7.7195
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	7.549813790700621
OPENEYE_Name	[7-(3-hydroxypropyl)-1~{H}-indol-3-yl]methyl-dimethyl-ammonium
SMILES	c1cc2c(c[nH]c2c(c1)CCCO)C[NH+](C)C
Canonical_SMILES	OCCCc1cccc2c1[nH]cc2C[NH+](C)C
InChI	1/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3/p+1/fC14H21N2O/h16H/q+1
InChI_3D	1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,1,13,3,11,2,14,4,12,6,7,5,8,15,16,17/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;;;s6;s7;s11;s13;s4s8;s9s10s12;s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s16;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;4.2628,-1.9057,0;3.6207,-3.1657,0;.868,2.5138,0;3.0028,-1.2636,0;.868,3.5138,0;.868,4.5138,0;2.6938,1.3169,0;3.3117,-2.2146,0;.868,5.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;.368,2.5138,0;1.368,2.5138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.368,3.5138,0;1.368,3.5138,0;.368,4.5138,0;1.368,4.5138,0;2.8483,1.7924,0;.435,5.7638,0;2.8362,-2.3691,0;
Duplicates	DB08447_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p7.sdf