CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00989_p7 (1162)

Formula C₁₄H₂₃N₂O₂

MW 251.35

InChIKey XSVMFMHYUFZWBK-LVAKXHAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 1.3426

PSA 33.98

MR 74.3807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.81772

PM7_Total_Energy_ev -2987.02973

PM7_Electronic_Energy_ev -21606.78187

PM7_Dipole_Debye 10.19152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -3.845

PM7_COSMO_Area_square_ang 300

PM7_COSMO_Volue_cubic_ang 341.66

PM7_Electron_Affinity_ev 3.845

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 7.692599147656054

OPENEYE_Name [(1~{S})-1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethyl]-dimethyl-ammonium

SMILES c1cc(cc(c1)OC(=O)N(C)CC)C(C)[NH+](C)C

Canonical_SMILES CCN(C(=O)Oc1cccc(c1)[C@@H]([NH+](C)C)C)C

InChI 1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/fC14H23N2O2/h15H/q+1

InChI_3D 1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:8,9,11,12,10,13,1,2,3,4,14,5,6,7,16,15,17,18/E:(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s8;s5s9;s7s10s13;s11s12s14;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-2.5981,5.5104,0;2.883,.4856,0;0,5.0104,0;2.7458,-1.7463,0;1.3793,-2.1103,0;-1.7321,5.0104,0;2.3818,-.3797,0;-.866,4.5104,0;1.8805,-1.245,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-3.0311,5.7604,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;-.25,5.4434,0;.25,4.5774,0;.433,5.2604,0;2.9964,-1.3136,0;2.4952,-2.1789,0;3.1785,-1.9969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;-1.9821,4.5774,0;-1.4821,5.4434,0;2.8144,-.6303,0;1.4479,-.9944,0;

Duplicates DB00989_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p7.sdf

Formula	C₁₄H₂₃N₂O₂
MW	251.35
InChIKey	XSVMFMHYUFZWBK-LVAKXHAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	1.3426
PSA	33.98
MR	74.3807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.81772
PM7_Total_Energy_ev	-2987.02973
PM7_Electronic_Energy_ev	-21606.78187
PM7_Dipole_Debye	10.19152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-3.845
PM7_COSMO_Area_square_ang	300
PM7_COSMO_Volue_cubic_ang	341.66
PM7_Electron_Affinity_ev	3.845
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	7.692599147656054
OPENEYE_Name	[(1~{S})-1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC(=O)N(C)CC)C(C)[NH+](C)C
Canonical_SMILES	CCN(C(=O)Oc1cccc(c1)[C@@H]([NH+](C)C)C)C
InChI	1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/fC14H23N2O2/h15H/q+1
InChI_3D	1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:8,9,11,12,10,13,1,2,3,4,14,5,6,7,16,15,17,18/E:(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s8;s5s9;s7s10s13;s11s12s14;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-2.5981,5.5104,0;2.883,.4856,0;0,5.0104,0;2.7458,-1.7463,0;1.3793,-2.1103,0;-1.7321,5.0104,0;2.3818,-.3797,0;-.866,4.5104,0;1.8805,-1.245,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-3.0311,5.7604,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;-.25,5.4434,0;.25,4.5774,0;.433,5.2604,0;2.9964,-1.3136,0;2.4952,-2.1789,0;3.1785,-1.9969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;-1.9821,4.5774,0;-1.4821,5.4434,0;2.8144,-.6303,0;1.4479,-.9944,0;
Duplicates	DB00989_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00989_p7.sdf