CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16737_p0 (13086)

Formula C₃₁H₃₉N₉O₆S

MW 665.77

InChIKey ZEPMYXYJCBQSLH-QGXMJDHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.17

logP 3.2958

PSA 282.09

MR 175.228

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.97911

PM7_Total_Energy_ev -7959.72274

PM7_Electronic_Energy_ev -83420.53215

PM7_Dipole_Debye 6.69813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 652.07

PM7_COSMO_Volue_cubic_ang 816.44

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.765963983628922

OPENEYE_Name (2~{S})-2-[(2-acetamidoacetyl)amino]-~{N}-[(1~{S})-2-[[(1~{S})-1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]pentanediamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)c2nc3ccccc3s2)CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)CCCN=C(N)N)Cc1ccccc1)NC(=O)CNC(=O)C

InChI 1/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/f/h36-39H,32-34H2

InChI_3D 1S/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,26,6,7,8,27,9,25,23,28,22,24,15,10,11,29,31,30,12,16,17,14,19,18,13,20,34,35,36,33,37,39,38,40,32,42,43,44,41,46,45,47/E:(3,4)(8,9)(33,34)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;;;s15;s10;s16;s17;s23;;s26;s26;s14s27;s18s22;s19s25;s11d13;d20s28;s16;s20;s20;s15s24;s18s29;s17s31;s19s30;d14;d15;d16;d17;d18;d19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;/rC:7.2682,-5.3739,0;6.4007,-4.8764,0;8.1357,-4.8763,0;;0,1.0058,0;6.4006,-3.8712,0;8.1356,-3.8711,0;.868,-.4978,0;.868,1.5138,0;7.2681,-3.3635,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;13.7679,-.4971,0;9.7677,2.5027,0;11.268,-1.3633,0;7.2679,-.3635,0;8.7679,-.4974,0;2.0719,-3.3638,0;13.2679,.3689,0;7.268,-2.3635,0;9.7678,1.5027,0;12.268,-1.3632,0;9.7678,.5027,0;3.8039,-1.3637,0;4.6699,-.8636,0;2.9379,-1.8637,0;5.5358,-.3636,0;7.268,-1.3635,0;9.7679,-.4973,0;2.6938,-.3125,0;2.0719,-2.3638,0;8.9017,3.0026,0;1.2059,-3.8638,0;2.938,-3.8637,0;13.268,-1.3631,0;6.4018,.1365,0;10.7679,-.4973,0;8.268,-1.3634,0;5.5357,1.3685,0;14.7679,-.497,0;10.6337,3.0027,0;10.768,-2.2293,0;8.1339,.1366,0;8.2679,.3686,0;2.6938,1.3169,0;7.2682,-5.8739,0;5.968,-5.1271,0;8.5683,-5.1269,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9668,-3.6225,0;8.5693,-3.6224,0;.8677,-.9978,0;.868,2.0138,0;13.7009,.6189,0;12.8349,.1189,0;13.0178,.8019,0;6.768,-2.3635,0;7.768,-2.3635,0;10.2678,1.5027,0;9.2678,1.5026,0;12.268,-1.8632,0;12.2679,-.8632,0;10.2678,.5027,0;9.2678,.5026,0;4.0539,-1.7967,0;3.5538,-.9307,0;4.9199,-1.2966,0;4.4198,-.4306,0;2.6878,-1.4307,0;3.1879,-2.2967,0;5.7859,-.7966,0;6.768,-1.3635,0;9.7679,-.9973,0;8.4687,2.7526,0;8.9016,3.5026,0;.7729,-3.6139,0;1.206,-4.3638,0;2.938,-4.3637,0;3.371,-3.6137,0;13.518,-1.7961,0;6.4018,.6365,0;11.0179,-.0642,0;8.518,-1.7964,0;

Duplicates DB16737_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16737_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16737_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16737_p0.sdf

Formula	C₃₁H₃₉N₉O₆S
MW	665.77
InChIKey	ZEPMYXYJCBQSLH-QGXMJDHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.17
logP	3.2958
PSA	282.09
MR	175.228
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.97911
PM7_Total_Energy_ev	-7959.72274
PM7_Electronic_Energy_ev	-83420.53215
PM7_Dipole_Debye	6.69813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	652.07
PM7_COSMO_Volue_cubic_ang	816.44
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.765963983628922
OPENEYE_Name	(2~{S})-2-[(2-acetamidoacetyl)amino]-~{N}-[(1~{S})-2-[[(1~{S})-1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)c2nc3ccccc3s2)CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)CCCN=C(N)N)Cc1ccccc1)NC(=O)CNC(=O)C
InChI	1/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/f/h36-39H,32-34H2
InChI_3D	1S/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,26,6,7,8,27,9,25,23,28,22,24,15,10,11,29,31,30,12,16,17,14,19,18,13,20,34,35,36,33,37,39,38,40,32,42,43,44,41,46,45,47/E:(3,4)(8,9)(33,34)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;;;s15;s10;s16;s17;s23;;s26;s26;s14s27;s18s22;s19s25;s11d13;d20s28;s16;s20;s20;s15s24;s18s29;s17s31;s19s30;d14;d15;d16;d17;d18;d19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;/rC:7.2682,-5.3739,0;6.4007,-4.8764,0;8.1357,-4.8763,0;;0,1.0058,0;6.4006,-3.8712,0;8.1356,-3.8711,0;.868,-.4978,0;.868,1.5138,0;7.2681,-3.3635,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;13.7679,-.4971,0;9.7677,2.5027,0;11.268,-1.3633,0;7.2679,-.3635,0;8.7679,-.4974,0;2.0719,-3.3638,0;13.2679,.3689,0;7.268,-2.3635,0;9.7678,1.5027,0;12.268,-1.3632,0;9.7678,.5027,0;3.8039,-1.3637,0;4.6699,-.8636,0;2.9379,-1.8637,0;5.5358,-.3636,0;7.268,-1.3635,0;9.7679,-.4973,0;2.6938,-.3125,0;2.0719,-2.3638,0;8.9017,3.0026,0;1.2059,-3.8638,0;2.938,-3.8637,0;13.268,-1.3631,0;6.4018,.1365,0;10.7679,-.4973,0;8.268,-1.3634,0;5.5357,1.3685,0;14.7679,-.497,0;10.6337,3.0027,0;10.768,-2.2293,0;8.1339,.1366,0;8.2679,.3686,0;2.6938,1.3169,0;7.2682,-5.8739,0;5.968,-5.1271,0;8.5683,-5.1269,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9668,-3.6225,0;8.5693,-3.6224,0;.8677,-.9978,0;.868,2.0138,0;13.7009,.6189,0;12.8349,.1189,0;13.0178,.8019,0;6.768,-2.3635,0;7.768,-2.3635,0;10.2678,1.5027,0;9.2678,1.5026,0;12.268,-1.8632,0;12.2679,-.8632,0;10.2678,.5027,0;9.2678,.5026,0;4.0539,-1.7967,0;3.5538,-.9307,0;4.9199,-1.2966,0;4.4198,-.4306,0;2.6878,-1.4307,0;3.1879,-2.2967,0;5.7859,-.7966,0;6.768,-1.3635,0;9.7679,-.9973,0;8.4687,2.7526,0;8.9016,3.5026,0;.7729,-3.6139,0;1.206,-4.3638,0;2.938,-4.3637,0;3.371,-3.6137,0;13.518,-1.7961,0;6.4018,.6365,0;11.0179,-.0642,0;8.518,-1.7964,0;
Duplicates	DB16737_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16737_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16737_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16737_p0.sdf