CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03417_p0 (3696)

Formula C₁₈H₃₃N₇O₅

MW 427.5

InChIKey BVNQCAHTTOIOEK-YLOZQFNXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.19

logP 1.2018

PSA 183.45

MR 118.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.53368

PM7_Total_Energy_ev -5437.29941

PM7_Electronic_Energy_ev -50800.9489

PM7_Dipole_Debye 9.44742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 404.41

PM7_COSMO_Volue_cubic_ang 527.26

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.058

PM7_Electronigativity_ev 4.058

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 1.8678951905626133

OPENEYE_Name (2~{S},3~{R})-2-[[4-(~{tert}-butylcarbamoyl)piperazine-1-carbonyl]amino]-3-formyl-6-guanidino-hexanoic acid

SMILES C(=O)C(CCCN=C(N)N)C(C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C

Canonical_SMILES O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCCN=C(N)N

InChI 1/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/f/h22-23,27H,19-20H2

InChI_3D 1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,6,7,8,9,1,16,17,2,3,4,5,18,22,23,19,24,25,20,21,26,27,30,28,29/E:(1,2,3)(7,8)(9,10)(19,20)(27,28)/F:10,11,12,13,14,15,6,7,8,9,1,16,17,2,3,4,5,18,22,23,19,24,25,20,21,26,30,27,28,29/E:(1,2,3)(7,8)(9,10)(19,20)/rA:63cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;;;s13;s13;s1s14;s2s16;s10s11s12;d3s15;s4s6s7;s5s8s9;s3;s3;s4s17;s5s18;d1;d2;d4;d5;s2;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s24;s25;s30;/rC:.7334,-3.9976,0;2.7334,-2.9976,0;2.5994,-8.4976,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;1.7334,-5.9976,0;1.7334,-4.9976,0;1.7334,-6.9976,0;1.7334,-3.9976,0;1.7334,-2.9976,0;1.7334,4.0126,0;1.7334,-7.9976,0;.8674,-.4976,0;.8674,1.5126,0;3.4655,-7.9976,0;2.5994,-9.4976,0;1.7334,-1.9976,0;1.7334,3.0126,0;.2334,-4.8636,0;3.2334,-3.8636,0;.0014,-1.9976,0;.0014,3.0126,0;3.2334,-2.1316,0;.4834,-3.5646,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;1.2334,-5.9976,0;2.2334,-5.9976,0;2.2334,-4.9976,0;1.2334,-4.9976,0;1.2334,-6.9976,0;2.2334,-6.9976,0;2.2334,-3.9976,0;1.2334,-2.9976,0;3.4655,-7.4976,0;3.8985,-8.2476,0;3.0325,-9.7476,0;2.1664,-9.7476,0;2.1664,-1.7476,0;2.1664,2.7626,0;3.7334,-2.1316,0;

Duplicates DB03417_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p0.sdf

Formula	C₁₈H₃₃N₇O₅
MW	427.5
InChIKey	BVNQCAHTTOIOEK-YLOZQFNXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.19
logP	1.2018
PSA	183.45
MR	118.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.53368
PM7_Total_Energy_ev	-5437.29941
PM7_Electronic_Energy_ev	-50800.9489
PM7_Dipole_Debye	9.44742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	404.41
PM7_COSMO_Volue_cubic_ang	527.26
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.058
PM7_Electronigativity_ev	4.058
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	1.8678951905626133
OPENEYE_Name	(2~{S},3~{R})-2-[[4-(~{tert}-butylcarbamoyl)piperazine-1-carbonyl]amino]-3-formyl-6-guanidino-hexanoic acid
SMILES	C(=O)C(CCCN=C(N)N)C(C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C
Canonical_SMILES	O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCCN=C(N)N
InChI	1/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/f/h22-23,27H,19-20H2
InChI_3D	1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,6,7,8,9,1,16,17,2,3,4,5,18,22,23,19,24,25,20,21,26,27,30,28,29/E:(1,2,3)(7,8)(9,10)(19,20)(27,28)/F:10,11,12,13,14,15,6,7,8,9,1,16,17,2,3,4,5,18,22,23,19,24,25,20,21,26,30,27,28,29/E:(1,2,3)(7,8)(9,10)(19,20)/rA:63cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;;;s13;s13;s1s14;s2s16;s10s11s12;d3s15;s4s6s7;s5s8s9;s3;s3;s4s17;s5s18;d1;d2;d4;d5;s2;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s24;s25;s30;/rC:.7334,-3.9976,0;2.7334,-2.9976,0;2.5994,-8.4976,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;1.7334,-5.9976,0;1.7334,-4.9976,0;1.7334,-6.9976,0;1.7334,-3.9976,0;1.7334,-2.9976,0;1.7334,4.0126,0;1.7334,-7.9976,0;.8674,-.4976,0;.8674,1.5126,0;3.4655,-7.9976,0;2.5994,-9.4976,0;1.7334,-1.9976,0;1.7334,3.0126,0;.2334,-4.8636,0;3.2334,-3.8636,0;.0014,-1.9976,0;.0014,3.0126,0;3.2334,-2.1316,0;.4834,-3.5646,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;1.2334,-5.9976,0;2.2334,-5.9976,0;2.2334,-4.9976,0;1.2334,-4.9976,0;1.2334,-6.9976,0;2.2334,-6.9976,0;2.2334,-3.9976,0;1.2334,-2.9976,0;3.4655,-7.4976,0;3.8985,-8.2476,0;3.0325,-9.7476,0;2.1664,-9.7476,0;2.1664,-1.7476,0;2.1664,2.7626,0;3.7334,-2.1316,0;
Duplicates	DB03417_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p0.sdf