CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07420 (6866)

Formula C₁₆H₁₉O₇PS

MW 386.36

InChIKey RCGCZPXSRLLKCK-JLADSMLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.274

PSA 139.32

MR 93.8679

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.83615

PM7_Total_Energy_ev -4642.75949

PM7_Electronic_Energy_ev -33903.92875

PM7_Dipole_Debye 4.88124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 363.76

PM7_COSMO_Volue_cubic_ang 427.91

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 9.045

PM7_Global_Hardness_ev 4.5225

PM7_Global_Softness_ev 0.22111663902708678

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.130625

PM7_Electrophilicity_ev 2.2512610558319515

OPENEYE_Name (1~{R})-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic acid

SMILES c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O

Canonical_SMILES OP(=O)([C@H](S(=O)(=O)O)CCCc1cccc(c1)Oc1ccccc1)O

InChI 1/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/f/h17-18,20H

InChI_3D 1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,14,5,13,6,7,8,15,9,10,11,12,16,17,20,21,18,19,22,23,24,25/E:(2,3)(8,9)(17,18,19)(20,21,22)/F:1,2,3,4,14,5,13,6,7,8,15,9,10,11,12,16,20,21,17,22,18,19,23,24,25/E:(2,3)(8,9)(17,18)(21,22)/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCOOOOOOOPSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s13;s14;s15;;;;;;;s11s12;s16d17s20s21;s16d18d19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-4.3435,3.2681,0;-5.2102,2.7693,0;-6.077,2.2706,0;-5.709,3.6361,0;-4.7115,1.9026,0;-6.445,.9051,0;-7.4425,2.6386,0;-7.0745,4.0041,0;-5.0795,.5371,0;0,3.7604,0;-6.5757,3.1374,0;-5.5782,1.4039,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.2274,3.3335,0;-3.7261,4.2002,0;-4.0941,2.8347,0;-4.5929,3.7015,0;-4.9609,2.336,0;-5.4596,3.2027,0;-6.5104,2.0212,0;-7.8751,2.8892,0;-6.8238,4.4368,0;-4.5795,.5364,0;

Duplicates DB07420

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07420.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07420.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07420.sdf

Formula	C₁₆H₁₉O₇PS
MW	386.36
InChIKey	RCGCZPXSRLLKCK-JLADSMLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.274
PSA	139.32
MR	93.8679
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.83615
PM7_Total_Energy_ev	-4642.75949
PM7_Electronic_Energy_ev	-33903.92875
PM7_Dipole_Debye	4.88124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	363.76
PM7_COSMO_Volue_cubic_ang	427.91
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	9.045
PM7_Global_Hardness_ev	4.5225
PM7_Global_Softness_ev	0.22111663902708678
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.130625
PM7_Electrophilicity_ev	2.2512610558319515
OPENEYE_Name	(1~{R})-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic acid
SMILES	c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O
Canonical_SMILES	OP(=O)([C@H](S(=O)(=O)O)CCCc1cccc(c1)Oc1ccccc1)O
InChI	1/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/f/h17-18,20H
InChI_3D	1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,14,5,13,6,7,8,15,9,10,11,12,16,17,20,21,18,19,22,23,24,25/E:(2,3)(8,9)(17,18,19)(20,21,22)/F:1,2,3,4,14,5,13,6,7,8,15,9,10,11,12,16,20,21,17,22,18,19,23,24,25/E:(2,3)(8,9)(17,18)(21,22)/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCOOOOOOOPSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s13;s14;s15;;;;;;;s11s12;s16d17s20s21;s16d18d19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-4.3435,3.2681,0;-5.2102,2.7693,0;-6.077,2.2706,0;-5.709,3.6361,0;-4.7115,1.9026,0;-6.445,.9051,0;-7.4425,2.6386,0;-7.0745,4.0041,0;-5.0795,.5371,0;0,3.7604,0;-6.5757,3.1374,0;-5.5782,1.4039,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.2274,3.3335,0;-3.7261,4.2002,0;-4.0941,2.8347,0;-4.5929,3.7015,0;-4.9609,2.336,0;-5.4596,3.2027,0;-6.5104,2.0212,0;-7.8751,2.8892,0;-6.8238,4.4368,0;-4.5795,.5364,0;
Duplicates	DB07420
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07420.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07420.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07420.sdf