CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12692_s0_p0 (10476)

Formula C₁₇H₃₇N₇O₃

MW 387.52

InChIKey IDINUJSAMVOPCM-AJLYLGQJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 10

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP 1.7533

PSA 178.38

MR 105.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.52261

PM7_Total_Energy_ev -4777.98172

PM7_Electronic_Energy_ev -41407.25939

PM7_Dipole_Debye 2.33165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev 0.573

PM7_COSMO_Area_square_ang 428.04

PM7_COSMO_Volue_cubic_ang 521.03

PM7_Electron_Affinity_ev -0.573

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -4.055

PM7_Electronigativity_ev 4.055

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 1.776472018150389

OPENEYE_Name ~{N}-[(1~{R})-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxo-ethyl]-7-guanidino-heptanamide

SMILES C(=O)(CCCCCCNC(=N)N)NC(C(=O)NCCCCNCCCN)O

Canonical_SMILES NCCCNCCCCNC(=O)[C@H](NC(=O)CCCCCCNC(=N)N)O

InChI 1/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/f/h19,22-24H,20H2

InChI_3D 1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m1/s1

AuxInfo 1/1/N:6,7,5,8,10,9,11,4,15,14,16,12,13,1,2,17,3,20,18,19,24,21,23,22,25,26,27/E:(19,20)/F:m/rA:64cCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s9;;s9;s8;s10;s11;s11;s2;w3;s3;s15;s2s12;s1s17;s3s13;s14s16;d1;d2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;/rC:;-.866,2.2321,0;-3,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-2.5981,4.2321,0;-3.4641,4.7321,0;-5.1962,7.7321,0;-1.7321,3.7321,0;-3,-5.1962,0;-4.3301,5.2321,0;-5.1962,8.7321,0;-5.1962,6.7321,0;0,1.7321,0;-3.5,-7.7942,0;-2,-6.9282,0;-5.1962,9.7321,0;-.866,3.2321,0;-.5,.866,0;-3.5,-6.0622,0;-5.1962,5.7321,0;1,0,0;-1.7321,1.7321,0;.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.8481,3.799,0;-2.3481,4.6651,0;-3.2141,5.1651,0;-3.7141,4.299,0;-5.6962,7.7321,0;-4.6962,7.7321,0;-1.9821,3.299,0;-1.482,4.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.0801,5.6651,0;-4.5801,4.799,0;-4.6962,8.7321,0;-5.6962,8.7321,0;-5.6962,6.7321,0;-4.6962,6.7321,0;.433,1.4821,0;-4,-7.7942,0;-1.75,-7.3612,0;-1.75,-6.4952,0;-4.7631,9.9821,0;-5.6292,9.9821,0;-.433,3.4821,0;-1,.866,0;-4,-6.0622,0;-5.6292,5.4821,0;1,2.5981,0;

Duplicates DB12692_s0_p0;DB12991_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p0.sdf

Formula	C₁₇H₃₇N₇O₃
MW	387.52
InChIKey	IDINUJSAMVOPCM-AJLYLGQJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	10
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	1.7533
PSA	178.38
MR	105.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.52261
PM7_Total_Energy_ev	-4777.98172
PM7_Electronic_Energy_ev	-41407.25939
PM7_Dipole_Debye	2.33165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	0.573
PM7_COSMO_Area_square_ang	428.04
PM7_COSMO_Volue_cubic_ang	521.03
PM7_Electron_Affinity_ev	-0.573
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-4.055
PM7_Electronigativity_ev	4.055
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	1.776472018150389
OPENEYE_Name	~{N}-[(1~{R})-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxo-ethyl]-7-guanidino-heptanamide
SMILES	C(=O)(CCCCCCNC(=N)N)NC(C(=O)NCCCCNCCCN)O
Canonical_SMILES	NCCCNCCCCNC(=O)[C@H](NC(=O)CCCCCCNC(=N)N)O
InChI	1/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/f/h19,22-24H,20H2
InChI_3D	1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m1/s1
AuxInfo	1/1/N:6,7,5,8,10,9,11,4,15,14,16,12,13,1,2,17,3,20,18,19,24,21,23,22,25,26,27/E:(19,20)/F:m/rA:64cCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s9;;s9;s8;s10;s11;s11;s2;w3;s3;s15;s2s12;s1s17;s3s13;s14s16;d1;d2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;/rC:;-.866,2.2321,0;-3,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-2.5981,4.2321,0;-3.4641,4.7321,0;-5.1962,7.7321,0;-1.7321,3.7321,0;-3,-5.1962,0;-4.3301,5.2321,0;-5.1962,8.7321,0;-5.1962,6.7321,0;0,1.7321,0;-3.5,-7.7942,0;-2,-6.9282,0;-5.1962,9.7321,0;-.866,3.2321,0;-.5,.866,0;-3.5,-6.0622,0;-5.1962,5.7321,0;1,0,0;-1.7321,1.7321,0;.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.8481,3.799,0;-2.3481,4.6651,0;-3.2141,5.1651,0;-3.7141,4.299,0;-5.6962,7.7321,0;-4.6962,7.7321,0;-1.9821,3.299,0;-1.482,4.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.0801,5.6651,0;-4.5801,4.799,0;-4.6962,8.7321,0;-5.6962,8.7321,0;-5.6962,6.7321,0;-4.6962,6.7321,0;.433,1.4821,0;-4,-7.7942,0;-1.75,-7.3612,0;-1.75,-6.4952,0;-4.7631,9.9821,0;-5.6292,9.9821,0;-.433,3.4821,0;-1,.866,0;-4,-6.0622,0;-5.6292,5.4821,0;1,2.5981,0;
Duplicates	DB12692_s0_p0;DB12991_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p0.sdf