CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03217 (3491)

Formula C₁₁H₁₁O₄P

MW 238.18

InChIKey AXIBZLYWMBUYRV-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0084

PSA 87.57

MR 61.0629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.90738

PM7_Total_Energy_ev -2858.17619

PM7_Electronic_Energy_ev -16356.58011

PM7_Dipole_Debye 1.99452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 234.58

PM7_COSMO_Volue_cubic_ang 256.26

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.9382248711340204

OPENEYE_Name [(~{S})-hydroxy(1-naphthyl)methyl]phosphonic acid

SMILES c1ccc2c(c1)cccc2C(O)P(=O)(O)O

Canonical_SMILES O[C@@H](P(=O)(O)O)c1cccc2c1cccc2

InChI 1/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,12,14,15,16/E:(13,14,15)/F:1,2,3,4,6,5,7,8,9,10,11,13,14,15,12,16/E:(13,14)/rA:27cCCCCCCCCCCCOOOOPHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;s11;;;s11d12s14s15;s1;s2;s3;s4;s5;s6;s7;s11;s13;s14;s15;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5965,3.2624,0;3.5938,4.2651,0;3.5965,3.2651,0;1.5939,4.2597,0;2.5912,5.2624,0;2.5939,4.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0965,3.2611,0;3.8477,2.8327,0;1.3427,4.6921,0;2.1575,5.5112,0;

Duplicates DB03217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03217.sdf

Formula	C₁₁H₁₁O₄P
MW	238.18
InChIKey	AXIBZLYWMBUYRV-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0084
PSA	87.57
MR	61.0629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.90738
PM7_Total_Energy_ev	-2858.17619
PM7_Electronic_Energy_ev	-16356.58011
PM7_Dipole_Debye	1.99452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	234.58
PM7_COSMO_Volue_cubic_ang	256.26
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.9382248711340204
OPENEYE_Name	[(~{S})-hydroxy(1-naphthyl)methyl]phosphonic acid
SMILES	c1ccc2c(c1)cccc2C(O)P(=O)(O)O
Canonical_SMILES	O[C@@H](P(=O)(O)O)c1cccc2c1cccc2
InChI	1/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,12,14,15,16/E:(13,14,15)/F:1,2,3,4,6,5,7,8,9,10,11,13,14,15,12,16/E:(13,14)/rA:27cCCCCCCCCCCCOOOOPHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;s11;;;s11d12s14s15;s1;s2;s3;s4;s5;s6;s7;s11;s13;s14;s15;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5965,3.2624,0;3.5938,4.2651,0;3.5965,3.2651,0;1.5939,4.2597,0;2.5912,5.2624,0;2.5939,4.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0965,3.2611,0;3.8477,2.8327,0;1.3427,4.6921,0;2.1575,5.5112,0;
Duplicates	DB03217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03217.sdf