CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05460_p7 (5451)

Formula C₂₇H₃₆N₃O₆S

MW 530.66

InChIKey GWEJFLVSOGNLSS-MJSGQYFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 2.5608

PSA 163.74

MR 143.323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.60563

PM7_Total_Energy_ev -6304.05779

PM7_Electronic_Energy_ev -64972.48156

PM7_Dipole_Debye 15.18802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.052

PM7_LUMO_Energy_ev -3.523

PM7_COSMO_Area_square_ang 484.28

PM7_COSMO_Volue_cubic_ang 668.77

PM7_Electron_Affinity_ev 3.523

PM7_Ionization_Energy_ev 11.052

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -7.2875

PM7_Electronigativity_ev 7.2875

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 7.053746347456501

OPENEYE_Name [(1~{S})-4-[[(1~{R})-1-(benzylsulfanylmethyl)-2-[[(1~{R})-2-ethoxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-1-ethoxycarbonyl-4-oxo-butyl]ammonium

SMILES c1ccc(cc1)CSCC(C(=O)NC(c2ccccc2)C(=O)OCC)NC(=O)CCC(C(=O)OCC)[NH3+]

Canonical_SMILES CCOC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)OCC)CSCc1ccccc1)[NH3+]

InChI 1/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/p+1/fC27H36N3O6S/h28-30H/q+1

InChI_3D 1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/p+1/t21-,22-,24+/m0/s1

AuxInfo 1/1/N:18,17,23,22,1,2,3,4,5,6,7,8,9,10,21,20,19,24,11,12,27,26,13,25,14,16,15,28,30,29,31,32,34,33,36,35,37/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s13;s20;s17;s18;;s12s15;s14s24;s16s21;s27;s14s25;s13s26;d13;d14;d15;d16;s15s22;s16s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;s28;/rC:;-4.6264,8.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.1289,7.6429,0;-4.1289,9.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1237,7.6429,0;-3.1237,9.3779,0;0,2.0104,0;-2.616,8.5104,0;1.5,5.1444,0;0,7.0104,0;.134,8.5104,0;4.5,6.1444,0;2.634,9.3764,0;5.366,8.6444,0;0,3.0104,0;2.5,5.1444,0;3.5,5.1444,0;1.634,9.3764,0;5.366,7.6444,0;0,5.0104,0;-.866,8.5104,0;0,6.0104,0;4.5,5.1444,0;5.5,5.1444,0;-.866,7.5104,0;1,6.0104,0;1,4.2783,0;.866,7.5104,0;.634,7.6444,0;3.634,6.6444,0;.634,9.3764,0;5.366,6.6444,0;0,4.0104,0;0,-.5,0;-5.1264,8.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3796,7.2103,0;-4.3796,9.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.875,7.2092,0;-2.875,9.8116,0;2.634,9.8764,0;2.634,8.8764,0;3.134,9.3764,0;5.866,8.6444,0;4.866,8.6444,0;5.366,9.1444,0;-.5,3.0104,0;.5,3.0104,0;2.5,4.6444,0;2.5,5.6444,0;3.5,4.6444,0;3.5,5.6444,0;1.634,8.8764,0;1.634,9.8764,0;4.866,7.6444,0;5.866,7.6444,0;.5,5.0104,0;-.5,5.0104,0;-.866,9.0104,0;-.5,6.0104,0;4.5,4.6444,0;5.5,4.6444,0;5.5,5.6444,0;-1.299,7.2604,0;1.25,6.4434,0;6,5.1444,0;

Duplicates DB05460_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p7.sdf

Formula	C₂₇H₃₆N₃O₆S
MW	530.66
InChIKey	GWEJFLVSOGNLSS-MJSGQYFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	2.5608
PSA	163.74
MR	143.323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.60563
PM7_Total_Energy_ev	-6304.05779
PM7_Electronic_Energy_ev	-64972.48156
PM7_Dipole_Debye	15.18802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.052
PM7_LUMO_Energy_ev	-3.523
PM7_COSMO_Area_square_ang	484.28
PM7_COSMO_Volue_cubic_ang	668.77
PM7_Electron_Affinity_ev	3.523
PM7_Ionization_Energy_ev	11.052
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-7.2875
PM7_Electronigativity_ev	7.2875
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	7.053746347456501
OPENEYE_Name	[(1~{S})-4-[[(1~{R})-1-(benzylsulfanylmethyl)-2-[[(1~{R})-2-ethoxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-1-ethoxycarbonyl-4-oxo-butyl]ammonium
SMILES	c1ccc(cc1)CSCC(C(=O)NC(c2ccccc2)C(=O)OCC)NC(=O)CCC(C(=O)OCC)[NH3+]
Canonical_SMILES	CCOC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)OCC)CSCc1ccccc1)[NH3+]
InChI	1/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/p+1/fC27H36N3O6S/h28-30H/q+1
InChI_3D	1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/p+1/t21-,22-,24+/m0/s1
AuxInfo	1/1/N:18,17,23,22,1,2,3,4,5,6,7,8,9,10,21,20,19,24,11,12,27,26,13,25,14,16,15,28,30,29,31,32,34,33,36,35,37/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s13;s20;s17;s18;;s12s15;s14s24;s16s21;s27;s14s25;s13s26;d13;d14;d15;d16;s15s22;s16s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;s28;/rC:;-4.6264,8.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.1289,7.6429,0;-4.1289,9.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1237,7.6429,0;-3.1237,9.3779,0;0,2.0104,0;-2.616,8.5104,0;1.5,5.1444,0;0,7.0104,0;.134,8.5104,0;4.5,6.1444,0;2.634,9.3764,0;5.366,8.6444,0;0,3.0104,0;2.5,5.1444,0;3.5,5.1444,0;1.634,9.3764,0;5.366,7.6444,0;0,5.0104,0;-.866,8.5104,0;0,6.0104,0;4.5,5.1444,0;5.5,5.1444,0;-.866,7.5104,0;1,6.0104,0;1,4.2783,0;.866,7.5104,0;.634,7.6444,0;3.634,6.6444,0;.634,9.3764,0;5.366,6.6444,0;0,4.0104,0;0,-.5,0;-5.1264,8.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3796,7.2103,0;-4.3796,9.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.875,7.2092,0;-2.875,9.8116,0;2.634,9.8764,0;2.634,8.8764,0;3.134,9.3764,0;5.866,8.6444,0;4.866,8.6444,0;5.366,9.1444,0;-.5,3.0104,0;.5,3.0104,0;2.5,4.6444,0;2.5,5.6444,0;3.5,4.6444,0;3.5,5.6444,0;1.634,8.8764,0;1.634,9.8764,0;4.866,7.6444,0;5.866,7.6444,0;.5,5.0104,0;-.5,5.0104,0;-.866,9.0104,0;-.5,6.0104,0;4.5,4.6444,0;5.5,4.6444,0;5.5,5.6444,0;-1.299,7.2604,0;1.25,6.4434,0;6,5.1444,0;
Duplicates	DB05460_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p7.sdf