CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12994 (10759)

Formula C₁₉H₂₅IN₄O₈

MW 564.33

InChIKey LFEGKCKGGNXWDV-WLOJHDEMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.03

logP 2.8991

PSA 194.16

MR 121.047

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.55845

PM7_Total_Energy_ev -6003.92485

PM7_Electronic_Energy_ev -53374.13729

PM7_Dipole_Debye 7.24568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 418.7

PM7_COSMO_Volue_cubic_ang 572.86

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.2848582251082252

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

SMILES c1cc(ccc1NC(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O)I

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCCCNC(=O)Nc1ccc(cc1)I

InChI 1/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/f/h21-25,27,29H

InChI_3D 1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1

AuxInfo 1/1/N:14,15,16,3,4,1,2,13,12,17,6,5,19,18,7,9,8,10,11,32,21,20,23,22,24,29,26,31,25,30,27,28/E:(4,5)(6,7)(25,26)(27,28)(29,30)/F:14,15,16,3,4,1,2,13,12,17,6,5,19,18,7,9,8,10,11,32,21,20,23,22,29,24,31,26,30,25,27,28/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;s12;;s14;s14;s15;s8s13;s9s16;s5s10;s10s17;s11s18;s11s19;d7;d8;d9;d10;d11;s7;s8;s9;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.9282,-10,0;-7.9282,-8,0;-5.6962,-4.134,0;-.866,-1.5,0;-6.0622,-6.5,0;-5.9282,-9,0;-5.9282,-8,0;-3.4641,-4,0;-2.5981,-3.5,0;-4.3301,-4.5,0;-1.7321,-3,0;-6.9282,-8,0;-5.1962,-5,0;0,-1,0;-.866,-2.5,0;-6.9282,-7,0;-6.0622,-5.5,0;-5.0622,-10.5,0;-8.4282,-7.134,0;-5.1962,-3.2679,0;-1.7321,-1,0;-5.1962,-7,0;-6.7942,-10.5,0;-8.4282,-8.866,0;-6.6962,-4.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4282,-9,0;-5.4282,-9,0;-5.9282,-7.5,0;-5.4282,-8,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-2.8481,-3.067,0;-2.3481,-3.933,0;-4.0801,-4.933,0;-4.5801,-4.067,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-6.9282,-8.5,0;-4.9462,-5.433,0;.433,-1.25,0;-.433,-2.75,0;-7.3612,-6.75,0;-6.4952,-5.25,0;-6.7942,-11,0;-8.9282,-8.866,0;-6.9462,-3.701,0;

Duplicates DB12994;DB14978

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12994.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12994.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12994.sdf

Formula	C₁₉H₂₅IN₄O₈
MW	564.33
InChIKey	LFEGKCKGGNXWDV-WLOJHDEMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.03
logP	2.8991
PSA	194.16
MR	121.047
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.55845
PM7_Total_Energy_ev	-6003.92485
PM7_Electronic_Energy_ev	-53374.13729
PM7_Dipole_Debye	7.24568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	418.7
PM7_COSMO_Volue_cubic_ang	572.86
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.2848582251082252
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILES	c1cc(ccc1NC(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O)I
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCCCNC(=O)Nc1ccc(cc1)I
InChI	1/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/f/h21-25,27,29H
InChI_3D	1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
AuxInfo	1/1/N:14,15,16,3,4,1,2,13,12,17,6,5,19,18,7,9,8,10,11,32,21,20,23,22,24,29,26,31,25,30,27,28/E:(4,5)(6,7)(25,26)(27,28)(29,30)/F:14,15,16,3,4,1,2,13,12,17,6,5,19,18,7,9,8,10,11,32,21,20,23,22,29,24,31,26,30,25,27,28/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;s12;;s14;s14;s15;s8s13;s9s16;s5s10;s10s17;s11s18;s11s19;d7;d8;d9;d10;d11;s7;s8;s9;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.9282,-10,0;-7.9282,-8,0;-5.6962,-4.134,0;-.866,-1.5,0;-6.0622,-6.5,0;-5.9282,-9,0;-5.9282,-8,0;-3.4641,-4,0;-2.5981,-3.5,0;-4.3301,-4.5,0;-1.7321,-3,0;-6.9282,-8,0;-5.1962,-5,0;0,-1,0;-.866,-2.5,0;-6.9282,-7,0;-6.0622,-5.5,0;-5.0622,-10.5,0;-8.4282,-7.134,0;-5.1962,-3.2679,0;-1.7321,-1,0;-5.1962,-7,0;-6.7942,-10.5,0;-8.4282,-8.866,0;-6.6962,-4.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4282,-9,0;-5.4282,-9,0;-5.9282,-7.5,0;-5.4282,-8,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-2.8481,-3.067,0;-2.3481,-3.933,0;-4.0801,-4.933,0;-4.5801,-4.067,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-6.9282,-8.5,0;-4.9462,-5.433,0;.433,-1.25,0;-.433,-2.75,0;-7.3612,-6.75,0;-6.4952,-5.25,0;-6.7942,-11,0;-8.9282,-8.866,0;-6.9462,-3.701,0;
Duplicates	DB12994;DB14978
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12994.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12994.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12994.sdf