CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03577_p7 (3858)

Formula C₁₄H₁₅NO₃P

MW 276.25

InChIKey SLMGIUOAZCYKPE-DHGWKQELNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.6265

PSA 83.95

MR 75.7485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.45654

PM7_Total_Energy_ev -3171.28796

PM7_Electronic_Energy_ev -20346.21547

PM7_Dipole_Debye 18.29776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.198

PM7_LUMO_Energy_ev 1.802

PM7_COSMO_Area_square_ang 292.04

PM7_COSMO_Volue_cubic_ang 321.35

PM7_Electron_Affinity_ev -1.802

PM7_Ionization_Energy_ev 4.198

PM7_Energy_Gap_ev 6

PM7_Global_Hardness_ev 3

PM7_Global_Softness_ev 0.3333333333333333

PM7_Chemical_Potential_ev -1.198

PM7_Electronigativity_ev 1.198

PM7_Back_Donation_Energy_ev -0.75

PM7_Electrophilicity_ev 0.23920066666666667

OPENEYE_Name benzyl-[(~{R})-phenyl(phosphonato)methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]C(c2ccccc2)P(=O)([O-])[O-]

Canonical_SMILES OP(=O)([C@H](c1ccccc1)[NH2+]Cc1ccccc1)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)/p-1/fC14H15NO3P/h15H/q-1

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)/p+1/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:m/E:m/rA:34cCCCCCCCCCCCCCCN+OO-O-PHHHHHHHHHHHHHHH/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;s15;/rC:;-3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,5.8779,0;-2.2577,4.1429,0;0,2.0104,0;-1.75,5.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1,6.0104,0;1,4.0104,0;2,5.0104,0;1,5.0104,0;0,-.5,0;-4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,6.3105,0;-3.5135,3.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,6.3116,0;-2.009,3.7092,0;-.5,3.0104,0;.5,3.0104,0;0,5.5104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates DB03577_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p7.sdf

Formula	C₁₄H₁₅NO₃P
MW	276.25
InChIKey	SLMGIUOAZCYKPE-DHGWKQELNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.6265
PSA	83.95
MR	75.7485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.45654
PM7_Total_Energy_ev	-3171.28796
PM7_Electronic_Energy_ev	-20346.21547
PM7_Dipole_Debye	18.29776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.198
PM7_LUMO_Energy_ev	1.802
PM7_COSMO_Area_square_ang	292.04
PM7_COSMO_Volue_cubic_ang	321.35
PM7_Electron_Affinity_ev	-1.802
PM7_Ionization_Energy_ev	4.198
PM7_Energy_Gap_ev	6
PM7_Global_Hardness_ev	3
PM7_Global_Softness_ev	0.3333333333333333
PM7_Chemical_Potential_ev	-1.198
PM7_Electronigativity_ev	1.198
PM7_Back_Donation_Energy_ev	-0.75
PM7_Electrophilicity_ev	0.23920066666666667
OPENEYE_Name	benzyl-[(~{R})-phenyl(phosphonato)methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]C(c2ccccc2)P(=O)([O-])[O-]
Canonical_SMILES	OP(=O)([C@H](c1ccccc1)[NH2+]Cc1ccccc1)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)/p-1/fC14H15NO3P/h15H/q-1
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)/p+1/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:m/E:m/rA:34cCCCCCCCCCCCCCCN+OO-O-PHHHHHHHHHHHHHHH/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;s15;/rC:;-3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,5.8779,0;-2.2577,4.1429,0;0,2.0104,0;-1.75,5.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1,6.0104,0;1,4.0104,0;2,5.0104,0;1,5.0104,0;0,-.5,0;-4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,6.3105,0;-3.5135,3.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,6.3116,0;-2.009,3.7092,0;-.5,3.0104,0;.5,3.0104,0;0,5.5104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	DB03577_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03577_p7.sdf