CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12514_p7 (10280)

Formula C₁₉H₂₄IN₃O₇

MW 533.32

InChIKey OXUUJYOSVPMNKP-IYMVKMODNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.8

logP 1.3771

PSA 169.64

MR 117.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.00348

PM7_Total_Energy_ev -5509.50474

PM7_Electronic_Energy_ev -45757.94313

PM7_Dipole_Debye 46.61176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.655

PM7_LUMO_Energy_ev 2.328

PM7_COSMO_Area_square_ang 438.04

PM7_COSMO_Volue_cubic_ang 527.34

PM7_Electron_Affinity_ev -2.328

PM7_Ionization_Energy_ev 2.655

PM7_Energy_Gap_ev 4.983

PM7_Global_Hardness_ev 2.4915

PM7_Global_Softness_ev 0.4013646397752358

PM7_Chemical_Potential_ev -0.1635

PM7_Electronigativity_ev 0.1635

PM7_Back_Donation_Energy_ev -0.622875

PM7_Electrophilicity_ev 0.0053646899458157735

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-carboxylato-5-[(4-iodophenyl)methylammonio]pentyl]carbamoylamino]pentanedioate

SMILES c1cc(ccc1C[NH2+]CCCCC(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)CCCC[NH2+]Cc1ccc(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)/p-2/fC19H24IN3O7/h21-23H/q-2

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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-O-IHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-11.5,0;1.2321,-10.866,0;-1,-7,0;.866,-8.5,0;0,-1,0;3.4641,-11,0;2.5981,-10.5,0;0,-5,0;0,-4,0;0,-6,0;0,-3,0;1.7321,-10,0;0,-7,0;.866,-9.5,0;0,-8,0;0,-2,0;4.3301,-12.5,0;.2321,-10.866,0;-1.5,-6.134,0;1.7321,-8,0;5.1962,-11,0;1.7321,-11.7321,0;-1.5,-7.866,0;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;3.2141,-11.433,0;3.7141,-10.567,0;2.3481,-10.933,0;2.8481,-10.067,0;.5,-5,0;-.5,-5,0;-.5,-4,0;.5,-4,0;.5,-6,0;-.5,-6,0;-.5,-3,0;.5,-3,0;1.9821,-9.567,0;.5,-7,0;.433,-9.75,0;-.433,-8.25,0;.5,-2,0;-.5,-2,0;

Duplicates DB12514_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p7.sdf

Formula	C₁₉H₂₄IN₃O₇
MW	533.32
InChIKey	OXUUJYOSVPMNKP-IYMVKMODNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.8
logP	1.3771
PSA	169.64
MR	117.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.00348
PM7_Total_Energy_ev	-5509.50474
PM7_Electronic_Energy_ev	-45757.94313
PM7_Dipole_Debye	46.61176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.655
PM7_LUMO_Energy_ev	2.328
PM7_COSMO_Area_square_ang	438.04
PM7_COSMO_Volue_cubic_ang	527.34
PM7_Electron_Affinity_ev	-2.328
PM7_Ionization_Energy_ev	2.655
PM7_Energy_Gap_ev	4.983
PM7_Global_Hardness_ev	2.4915
PM7_Global_Softness_ev	0.4013646397752358
PM7_Chemical_Potential_ev	-0.1635
PM7_Electronigativity_ev	0.1635
PM7_Back_Donation_Energy_ev	-0.622875
PM7_Electrophilicity_ev	0.0053646899458157735
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxylato-5-[(4-iodophenyl)methylammonio]pentyl]carbamoylamino]pentanedioate
SMILES	c1cc(ccc1C[NH2+]CCCCC(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)CCCC[NH2+]Cc1ccc(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)/p-2/fC19H24IN3O7/h21-23H/q-2
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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-O-IHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-11.5,0;1.2321,-10.866,0;-1,-7,0;.866,-8.5,0;0,-1,0;3.4641,-11,0;2.5981,-10.5,0;0,-5,0;0,-4,0;0,-6,0;0,-3,0;1.7321,-10,0;0,-7,0;.866,-9.5,0;0,-8,0;0,-2,0;4.3301,-12.5,0;.2321,-10.866,0;-1.5,-6.134,0;1.7321,-8,0;5.1962,-11,0;1.7321,-11.7321,0;-1.5,-7.866,0;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;3.2141,-11.433,0;3.7141,-10.567,0;2.3481,-10.933,0;2.8481,-10.067,0;.5,-5,0;-.5,-5,0;-.5,-4,0;.5,-4,0;.5,-6,0;-.5,-6,0;-.5,-3,0;.5,-3,0;1.9821,-9.567,0;.5,-7,0;.433,-9.75,0;-.433,-8.25,0;.5,-2,0;-.5,-2,0;
Duplicates	DB12514_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12514_p7.sdf