CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01949_p7 (2190)

Formula C₇H₁₇N₂O

MW 145.22

InChIKey BPKJNEIOHOEWLO-YILYHLQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP -0.2201

PSA 56.74

MR 42.4698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.98955

PM7_Total_Energy_ev -1751.39483

PM7_Electronic_Energy_ev -10152.51123

PM7_Dipole_Debye 6.07928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.669

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 190.71

PM7_COSMO_Volue_cubic_ang 205.39

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 13.669

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -8.759

PM7_Electronigativity_ev 8.759

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 7.812635539714868

OPENEYE_Name [(1~{S})-2,2-dimethyl-1-(methylcarbamoyl)propyl]ammonium

SMILES C(=O)(C(C(C)(C)C)[NH3+])NC

Canonical_SMILES CNC(=O)[C@H](C(C)(C)C)[NH3+]

InChI 1/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/p+1/fC7H17N2O/h8-9H/q+1

InChI_3D 1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/F:m/E:m/rA:27cCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;s6;s1s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s8;s8;s9;s8;/rC:;1.2321,-1.866,0;-.134,-2.2321,0;.866,-.5,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;.299,-2.4821,0;-.567,-1.9821,0;-.384,-2.6651,0;1.299,-.75,0;1.116,-.067,0;.433,-.25,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates DB01949_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p7.sdf

Formula	C₇H₁₇N₂O
MW	145.22
InChIKey	BPKJNEIOHOEWLO-YILYHLQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	-0.2201
PSA	56.74
MR	42.4698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.98955
PM7_Total_Energy_ev	-1751.39483
PM7_Electronic_Energy_ev	-10152.51123
PM7_Dipole_Debye	6.07928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.669
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	190.71
PM7_COSMO_Volue_cubic_ang	205.39
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	13.669
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-8.759
PM7_Electronigativity_ev	8.759
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	7.812635539714868
OPENEYE_Name	[(1~{S})-2,2-dimethyl-1-(methylcarbamoyl)propyl]ammonium
SMILES	C(=O)(C(C(C)(C)C)[NH3+])NC
Canonical_SMILES	CNC(=O)[C@H](C(C)(C)C)[NH3+]
InChI	1/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/p+1/fC7H17N2O/h8-9H/q+1
InChI_3D	1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/F:m/E:m/rA:27cCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;s6;s1s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s8;s8;s9;s8;/rC:;1.2321,-1.866,0;-.134,-2.2321,0;.866,-.5,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;.299,-2.4821,0;-.567,-1.9821,0;-.384,-2.6651,0;1.299,-.75,0;1.116,-.067,0;.433,-.25,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	DB01949_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p7.sdf