CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12514_p0 (10279)

Formula C₁₉H₂₆IN₃O₇

MW 535.33

InChIKey OXUUJYOSVPMNKP-RKAWNPHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.66

logP 2.7942

PSA 165.06

MR 116.118

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.7685

PM7_Total_Energy_ev -5535.57273

PM7_Electronic_Energy_ev -46774.26394

PM7_Dipole_Debye 5.96465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 440.82

PM7_COSMO_Volue_cubic_ang 534.78

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.535741935483871

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-carboxy-5-[(4-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid

SMILES c1cc(ccc1CNCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O)I

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNCc1ccc(cc1)I

InChI 1/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/f/h22-24,26,28H

InChI_3D 1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,13,12,17,11,5,6,19,18,7,9,8,10,30,22,21,20,23,27,25,29,24,28,26/E:(4,5)(6,7)(24,25)(26,27)(28,29)/F:14,15,16,1,2,3,4,13,12,17,11,5,6,19,18,7,9,8,10,30,22,21,20,27,23,29,25,28,24,26/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s12;;s14;s14;s15;s8s13;s9s16;s10s18;s10s19;s11s17;d7;d8;d9;d10;s7;s8;s9;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;10.3923,-3,0;8.2942,-5.366,0;3.8301,-5.366,0;6.0622,-4.5,0;0,-1,0;9.5263,-3.5,0;8.6603,-4,0;2.5981,-3.5,0;1.7321,-3,0;3.4641,-4,0;.866,-2.5,0;7.7942,-4.5,0;4.3301,-4.5,0;6.9282,-5,0;5.1962,-5,0;0,-2,0;10.3923,-2,0;7.7942,-6.2321,0;2.8301,-5.366,0;6.0622,-3.5,0;11.2583,-3.5,0;9.2942,-5.366,0;4.3301,-6.2321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;9.7763,-3.933,0;9.2763,-3.067,0;8.9103,-4.433,0;8.4103,-3.567,0;2.8481,-3.067,0;2.3481,-3.933,0;1.4821,-3.433,0;1.9821,-2.567,0;3.7141,-3.567,0;3.2141,-4.433,0;.616,-2.933,0;1.116,-2.067,0;7.5442,-4.067,0;4.5801,-4.067,0;6.9282,-5.5,0;5.1962,-5.5,0;-.433,-2.25,0;11.6913,-3.25,0;9.5442,-5.799,0;4.0801,-6.6651,0;

Duplicates DB12514_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p0.sdf

Formula	C₁₉H₂₆IN₃O₇
MW	535.33
InChIKey	OXUUJYOSVPMNKP-RKAWNPHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.66
logP	2.7942
PSA	165.06
MR	116.118
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.7685
PM7_Total_Energy_ev	-5535.57273
PM7_Electronic_Energy_ev	-46774.26394
PM7_Dipole_Debye	5.96465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	440.82
PM7_COSMO_Volue_cubic_ang	534.78
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.535741935483871
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxy-5-[(4-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
SMILES	c1cc(ccc1CNCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O)I
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNCc1ccc(cc1)I
InChI	1/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/f/h22-24,26,28H
InChI_3D	1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,13,12,17,11,5,6,19,18,7,9,8,10,30,22,21,20,23,27,25,29,24,28,26/E:(4,5)(6,7)(24,25)(26,27)(28,29)/F:14,15,16,1,2,3,4,13,12,17,11,5,6,19,18,7,9,8,10,30,22,21,20,27,23,29,25,28,24,26/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s12;;s14;s14;s15;s8s13;s9s16;s10s18;s10s19;s11s17;d7;d8;d9;d10;s7;s8;s9;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;10.3923,-3,0;8.2942,-5.366,0;3.8301,-5.366,0;6.0622,-4.5,0;0,-1,0;9.5263,-3.5,0;8.6603,-4,0;2.5981,-3.5,0;1.7321,-3,0;3.4641,-4,0;.866,-2.5,0;7.7942,-4.5,0;4.3301,-4.5,0;6.9282,-5,0;5.1962,-5,0;0,-2,0;10.3923,-2,0;7.7942,-6.2321,0;2.8301,-5.366,0;6.0622,-3.5,0;11.2583,-3.5,0;9.2942,-5.366,0;4.3301,-6.2321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;9.7763,-3.933,0;9.2763,-3.067,0;8.9103,-4.433,0;8.4103,-3.567,0;2.8481,-3.067,0;2.3481,-3.933,0;1.4821,-3.433,0;1.9821,-2.567,0;3.7141,-3.567,0;3.2141,-4.433,0;.616,-2.933,0;1.116,-2.067,0;7.5442,-4.067,0;4.5801,-4.067,0;6.9282,-5.5,0;5.1962,-5.5,0;-.433,-2.25,0;11.6913,-3.25,0;9.5442,-5.799,0;4.0801,-6.6651,0;
Duplicates	DB12514_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p0.sdf