CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03577_p0 (3857)

Formula C₁₄H₁₆NO₃P

MW 277.26

InChIKey SLMGIUOAZCYKPE-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.0436

PSA 79.37

MR 74.4908

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.41561

PM7_Total_Energy_ev -3184.71893

PM7_Electronic_Energy_ev -20588.30264

PM7_Dipole_Debye 2.71887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 294.94

PM7_COSMO_Volue_cubic_ang 327.05

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.4254919690823376

OPENEYE_Name [(~{R})-(benzylamino)-phenyl-methyl]phosphonic acid

SMILES c1ccc(cc1)CNC(c2ccccc2)P(=O)(O)O

Canonical_SMILES OP(=O)([C@H](c1ccccc1)NCc1ccccc1)O

InChI 1/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15,17,18,16,19/E:(3,4)(5,6)(7,8)(9,10)(16,17)/rA:35cCCCCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13s14;;;;s14d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s15;s17;s18;/rC:;1.0142,7.767,0;-.8675,.4975,0;.8675,.4975,0;1.5167,6.9024,0;.0141,7.7699,0;-.8675,1.5027,0;.8675,1.5027,0;1.0141,6.0319,0;-.4885,6.8994,0;0,2.0104,0;.009,6.0259,0;0,3.0104,0;-.866,4.5104,0;0,4.0104,0;-1.2321,5.8764,0;-2.2321,4.1444,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,-.5,0;1.2642,8.2,0;-1.3001,.2469,0;1.3001,.2469,0;2.0167,6.9031,0;-.2352,8.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2654,5.5996,0;-.9885,6.9009,0;-.5,3.0104,0;.5,3.0104,0;-1.116,4.0774,0;.433,4.2604,0;-2.7321,4.1444,0;-2.5981,6.0104,0;

Duplicates DB03577_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p0.sdf

Formula	C₁₄H₁₆NO₃P
MW	277.26
InChIKey	SLMGIUOAZCYKPE-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.0436
PSA	79.37
MR	74.4908
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.41561
PM7_Total_Energy_ev	-3184.71893
PM7_Electronic_Energy_ev	-20588.30264
PM7_Dipole_Debye	2.71887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	294.94
PM7_COSMO_Volue_cubic_ang	327.05
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.4254919690823376
OPENEYE_Name	[(~{R})-(benzylamino)-phenyl-methyl]phosphonic acid
SMILES	c1ccc(cc1)CNC(c2ccccc2)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@H](c1ccccc1)NCc1ccccc1)O
InChI	1/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15,17,18,16,19/E:(3,4)(5,6)(7,8)(9,10)(16,17)/rA:35cCCCCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13s14;;;;s14d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s15;s17;s18;/rC:;1.0142,7.767,0;-.8675,.4975,0;.8675,.4975,0;1.5167,6.9024,0;.0141,7.7699,0;-.8675,1.5027,0;.8675,1.5027,0;1.0141,6.0319,0;-.4885,6.8994,0;0,2.0104,0;.009,6.0259,0;0,3.0104,0;-.866,4.5104,0;0,4.0104,0;-1.2321,5.8764,0;-2.2321,4.1444,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,-.5,0;1.2642,8.2,0;-1.3001,.2469,0;1.3001,.2469,0;2.0167,6.9031,0;-.2352,8.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2654,5.5996,0;-.9885,6.9009,0;-.5,3.0104,0;.5,3.0104,0;-1.116,4.0774,0;.433,4.2604,0;-2.7321,4.1444,0;-2.5981,6.0104,0;
Duplicates	DB03577_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p0.sdf