CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03295_p0 (3572)

Formula C₁₇H₃₄N₆O₅S

MW 434.55

InChIKey NEDQLXHBVHSKNV-RHEIIXNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 22

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.09

logP 0.5083

PSA 227.47

MR 110.755

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.07105

PM7_Total_Energy_ev -5319.57821

PM7_Electronic_Energy_ev -47593.68427

PM7_Dipole_Debye 4.66839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 419.24

PM7_COSMO_Volue_cubic_ang 546.94

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.7601632749645053

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)NCCCNCCCCN)CS

Canonical_SMILES NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS

InChI 1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/f/h21-23,27H

InChI_3D 1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1

AuxInfo 1/1/N:8,9,10,7,5,11,12,14,13,6,15,17,16,1,2,3,4,18,19,23,21,20,22,24,25,26,27,28,29/E:(27,28)/F:8,9,10,7,5,11,12,14,13,6,15,17,16,1,2,3,4,18,19,23,21,20,22,24,25,26,28,27,29/rA:63cCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;;s8;s9;s10;s10;;s3s15;s4s7;s11;s17;s3s6;s2s13;s1s16;s12s14;d1;d2;d3;d4;s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s29;/rC:;-2.5981,4.2321,0;-.866,2.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;-8.6603,5.7321,0;-7.7942,6.2321,0;-4.3301,6.2321,0;-9.5263,5.2321,0;-6.9282,6.7321,0;-3.4641,5.7321,0;-5.1962,6.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-10.3923,4.7321,0;-2,-3.4641,0;-.866,3.2321,0;-2.5981,5.2321,0;-.5,.866,0;-6.0622,7.2321,0;1,0,0;-3.4641,3.7321,0;-1.7321,1.7321,0;-.634,-4.0981,0;.2321,-2.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.9103,6.1651,0;-8.4103,5.299,0;-7.5442,5.799,0;-8.0442,6.6651,0;-4.0801,6.6651,0;-4.5801,5.799,0;-9.7763,5.6651,0;-9.2763,4.799,0;-6.6782,6.299,0;-7.1782,7.1651,0;-3.7141,5.299,0;-3.2141,6.1651,0;-4.9462,7.1651,0;-5.4462,6.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-10.8253,4.9821,0;-10.3923,4.2321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-2.1651,5.4821,0;-1,.866,0;-6.0622,7.7321,0;.6651,-2.8481,0;2.1651,.9821,0;

Duplicates DB03295_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p0.sdf

Formula	C₁₇H₃₄N₆O₅S
MW	434.55
InChIKey	NEDQLXHBVHSKNV-RHEIIXNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	22
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.09
logP	0.5083
PSA	227.47
MR	110.755
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.07105
PM7_Total_Energy_ev	-5319.57821
PM7_Electronic_Energy_ev	-47593.68427
PM7_Dipole_Debye	4.66839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	419.24
PM7_COSMO_Volue_cubic_ang	546.94
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.7601632749645053
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)NCCCNCCCCN)CS
Canonical_SMILES	NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS
InChI	1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/f/h21-23,27H
InChI_3D	1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
AuxInfo	1/1/N:8,9,10,7,5,11,12,14,13,6,15,17,16,1,2,3,4,18,19,23,21,20,22,24,25,26,27,28,29/E:(27,28)/F:8,9,10,7,5,11,12,14,13,6,15,17,16,1,2,3,4,18,19,23,21,20,22,24,25,26,28,27,29/rA:63cCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;;s8;s9;s10;s10;;s3s15;s4s7;s11;s17;s3s6;s2s13;s1s16;s12s14;d1;d2;d3;d4;s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s29;/rC:;-2.5981,4.2321,0;-.866,2.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;-8.6603,5.7321,0;-7.7942,6.2321,0;-4.3301,6.2321,0;-9.5263,5.2321,0;-6.9282,6.7321,0;-3.4641,5.7321,0;-5.1962,6.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-10.3923,4.7321,0;-2,-3.4641,0;-.866,3.2321,0;-2.5981,5.2321,0;-.5,.866,0;-6.0622,7.2321,0;1,0,0;-3.4641,3.7321,0;-1.7321,1.7321,0;-.634,-4.0981,0;.2321,-2.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.9103,6.1651,0;-8.4103,5.299,0;-7.5442,5.799,0;-8.0442,6.6651,0;-4.0801,6.6651,0;-4.5801,5.799,0;-9.7763,5.6651,0;-9.2763,4.799,0;-6.6782,6.299,0;-7.1782,7.1651,0;-3.7141,5.299,0;-3.2141,6.1651,0;-4.9462,7.1651,0;-5.4462,6.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-10.8253,4.9821,0;-10.3923,4.2321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-2.1651,5.4821,0;-1,.866,0;-6.0622,7.7321,0;.6651,-2.8481,0;2.1651,.9821,0;
Duplicates	DB03295_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p0.sdf