CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13156_m3_p7 (10907)

Formula C₅H₁₄NO

MW 104.17

InChIKey NCXUNZWLEYGQAH-NUOKXDMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP -1.4883

PSA 24.67

MR 31.4645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.46391

PM7_Total_Energy_ev -1278.12616

PM7_Electronic_Energy_ev -6177.11486

PM7_Dipole_Debye 5.80259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.592

PM7_LUMO_Energy_ev -4.375

PM7_COSMO_Area_square_ang 158.28

PM7_COSMO_Volue_cubic_ang 156.39

PM7_Electron_Affinity_ev 4.375

PM7_Ionization_Energy_ev 14.592

PM7_Energy_Gap_ev 10.217

PM7_Global_Hardness_ev 5.1085

PM7_Global_Softness_ev 0.1957521777429774

PM7_Chemical_Potential_ev -9.4835

PM7_Electronigativity_ev 9.4835

PM7_Back_Donation_Energy_ev -1.277125

PM7_Electrophilicity_ev 8.802659513555838

OPENEYE_Name [(2~{R})-2-hydroxypropyl]-dimethyl-ammonium

SMILES CC(C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@H](O)C)C

InChI 1/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/p+1/fC5H14NO/h6H/q+1

InChI_3D 1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(2,3)/F:m/E:m/rA:21cCCCCCN+OHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s6;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,4,0;0,4.5,0;.5,4,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;-.5,3,0;

Duplicates DB13156_m3_p7;DB13156_m6_p7;DB13156_m7_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p7.sdf

Formula	C₅H₁₄NO
MW	104.17
InChIKey	NCXUNZWLEYGQAH-NUOKXDMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	-1.4883
PSA	24.67
MR	31.4645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.46391
PM7_Total_Energy_ev	-1278.12616
PM7_Electronic_Energy_ev	-6177.11486
PM7_Dipole_Debye	5.80259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.592
PM7_LUMO_Energy_ev	-4.375
PM7_COSMO_Area_square_ang	158.28
PM7_COSMO_Volue_cubic_ang	156.39
PM7_Electron_Affinity_ev	4.375
PM7_Ionization_Energy_ev	14.592
PM7_Energy_Gap_ev	10.217
PM7_Global_Hardness_ev	5.1085
PM7_Global_Softness_ev	0.1957521777429774
PM7_Chemical_Potential_ev	-9.4835
PM7_Electronigativity_ev	9.4835
PM7_Back_Donation_Energy_ev	-1.277125
PM7_Electrophilicity_ev	8.802659513555838
OPENEYE_Name	[(2~{R})-2-hydroxypropyl]-dimethyl-ammonium
SMILES	CC(C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@H](O)C)C
InChI	1/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/p+1/fC5H14NO/h6H/q+1
InChI_3D	1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(2,3)/F:m/E:m/rA:21cCCCCCN+OHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s6;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,4,0;0,4.5,0;.5,4,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;-.5,3,0;
Duplicates	DB13156_m3_p7;DB13156_m6_p7;DB13156_m7_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p7.sdf