CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04278_p7 (4593)

Formula C₁₇H₃₃N₆O₃S

MW 401.55

InChIKey YLLNYDDZOMCFDE-NJKKVVCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.27

logP 2.0532

PSA 201.99

MR 108.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.01985

PM7_Total_Energy_ev -4709.74336

PM7_Electronic_Energy_ev -44895.04651

PM7_Dipole_Debye 8.35685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.968

PM7_LUMO_Energy_ev -3.331

PM7_COSMO_Area_square_ang 372.01

PM7_COSMO_Volue_cubic_ang 505.68

PM7_Electron_Affinity_ev 3.331

PM7_Ionization_Energy_ev 10.968

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -7.1495

PM7_Electronigativity_ev 7.1495

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 6.693119058530836

OPENEYE_Name [(1~{R})-1-cyclohexyl-2-[[2-[[(1~{S})-1-methyl-2-oxo-2-(3-sulfanylpropylamino)ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium

SMILES C(=O)(CNC(=O)C(C1CCCCC1)[NH+]=C(N)N)NC(C(=O)NCCCS)C

Canonical_SMILES SCCCNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C1CCCCC1)[NH]=C(N)N)C

InChI 1/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/p+1/fC17H33N6O3S/h20-23H,18-19H2/q+1

InChI_3D 1S/C17H33N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,23,27H,2-10,18-19H2,1H3,(H,20,25)(H,21,26)(H,22,24)/t11-,14+/m0/s1

AuxInfo 1/1/N:11,5,6,7,13,8,9,14,15,12,17,10,1,16,3,2,4,19,20,22,21,23,18,24,26,25,27/E:(3,4)(6,7)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCN+NNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s1;;s13;s13;s2s10;s3s11;d4s16;s4;s4;s2s12;s3s14;s1s17;d1;d2;d3;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s23;s27;s18;/rC:-3.4366,2.0572,0;-1.7718,4.1135,0;-5.7016,1.2815,0;-.5383,4.9775,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8209,.6011,0;-3.0964,2.9976,0;-8.3471,1.3175,0;-7.4068,.9773,0;-9.2875,1.6577,0;-1.1275,3.3488,0;-4.7612,.9413,0;-.3627,3.9931,0;-1.4787,5.3177,0;.2265,5.6218,0;-2.7563,3.938,0;-6.4664,.6372,0;-4.4211,1.8816,0;-2.7923,1.2925,0;-1.4316,5.0539,0;-5.8772,2.2659,0;-10.2278,1.9978,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.6508,1.0713,0;-3.991,.1309,0;-3.3507,.431,0;-2.6263,2.8275,0;-3.5666,3.1677,0;-8.5172,.8473,0;-8.177,1.7877,0;-7.2367,1.4475,0;-7.5768,.5071,0;-9.4576,1.1875,0;-9.1174,2.1279,0;-1.5099,3.0266,0;-4.9313,.4711,0;-1.8611,4.9955,0;-1.5665,5.8099,0;.6966,5.4517,0;.1387,6.114,0;-3.0784,4.3203,0;-6.3786,.1449,0;-4.7432,2.264,0;-10.6102,1.6757,0;.1074,3.823,0;

Duplicates DB04278_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04278_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04278_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04278_p7.sdf

Formula	C₁₇H₃₃N₆O₃S
MW	401.55
InChIKey	YLLNYDDZOMCFDE-NJKKVVCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.27
logP	2.0532
PSA	201.99
MR	108.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.01985
PM7_Total_Energy_ev	-4709.74336
PM7_Electronic_Energy_ev	-44895.04651
PM7_Dipole_Debye	8.35685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.968
PM7_LUMO_Energy_ev	-3.331
PM7_COSMO_Area_square_ang	372.01
PM7_COSMO_Volue_cubic_ang	505.68
PM7_Electron_Affinity_ev	3.331
PM7_Ionization_Energy_ev	10.968
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-7.1495
PM7_Electronigativity_ev	7.1495
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	6.693119058530836
OPENEYE_Name	[(1~{R})-1-cyclohexyl-2-[[2-[[(1~{S})-1-methyl-2-oxo-2-(3-sulfanylpropylamino)ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	C(=O)(CNC(=O)C(C1CCCCC1)[NH+]=C(N)N)NC(C(=O)NCCCS)C
Canonical_SMILES	SCCCNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C1CCCCC1)[NH]=C(N)N)C
InChI	1/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/p+1/fC17H33N6O3S/h20-23H,18-19H2/q+1
InChI_3D	1S/C17H33N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,23,27H,2-10,18-19H2,1H3,(H,20,25)(H,21,26)(H,22,24)/t11-,14+/m0/s1
AuxInfo	1/1/N:11,5,6,7,13,8,9,14,15,12,17,10,1,16,3,2,4,19,20,22,21,23,18,24,26,25,27/E:(3,4)(6,7)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCN+NNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s1;;s13;s13;s2s10;s3s11;d4s16;s4;s4;s2s12;s3s14;s1s17;d1;d2;d3;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s23;s27;s18;/rC:-3.4366,2.0572,0;-1.7718,4.1135,0;-5.7016,1.2815,0;-.5383,4.9775,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8209,.6011,0;-3.0964,2.9976,0;-8.3471,1.3175,0;-7.4068,.9773,0;-9.2875,1.6577,0;-1.1275,3.3488,0;-4.7612,.9413,0;-.3627,3.9931,0;-1.4787,5.3177,0;.2265,5.6218,0;-2.7563,3.938,0;-6.4664,.6372,0;-4.4211,1.8816,0;-2.7923,1.2925,0;-1.4316,5.0539,0;-5.8772,2.2659,0;-10.2278,1.9978,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.6508,1.0713,0;-3.991,.1309,0;-3.3507,.431,0;-2.6263,2.8275,0;-3.5666,3.1677,0;-8.5172,.8473,0;-8.177,1.7877,0;-7.2367,1.4475,0;-7.5768,.5071,0;-9.4576,1.1875,0;-9.1174,2.1279,0;-1.5099,3.0266,0;-4.9313,.4711,0;-1.8611,4.9955,0;-1.5665,5.8099,0;.6966,5.4517,0;.1387,6.114,0;-3.0784,4.3203,0;-6.3786,.1449,0;-4.7432,2.264,0;-10.6102,1.6757,0;.1074,3.823,0;
Duplicates	DB04278_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04278_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04278_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04278_p7.sdf