CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04772_p7 (5106)

Formula C₂₃H₃₉N₆O₄S

MW 495.66

InChIKey DSVCYWOHJLRGMK-ZRFNGTQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 4.0968

PSA 179.85

MR 138.047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75545

PM7_Total_Energy_ev -5822.77947

PM7_Electronic_Energy_ev -59863.92577

PM7_Dipole_Debye 8.31551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -2.493

PM7_COSMO_Area_square_ang 482.95

PM7_COSMO_Volue_cubic_ang 612.13

PM7_Electron_Affinity_ev 2.493

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -7.048

PM7_Electronigativity_ev 7.048

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 5.452722722283205

OPENEYE_Name 4-[[(2~{S})-1-[(2~{S})-2-(benzylsulfonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]butyl-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CS(=O)(=O)NC(C(=O)N2CCCC2C(=O)NCCCC[NH+]=C(N)N)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCC[NH]=C(N)N)NS(=O)(=O)Cc1ccccc1)C

InChI 1/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/p+1/fC23H39N6O4S/h26-27H,24-25H2/q+1

InChI_3D 1S/C23H39N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,27-28H,6-8,11-16,24-25H2,1-2H3,(H,26,30)/t19-,20-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,18,17,10,4,5,11,21,20,12,19,16,23,6,22,13,7,8,9,26,27,28,24,29,25,30,31,32,33,34/E:(1,2)(4,5)(9,10)(24,25)(32,33)/F:m/E:m/CRV:34.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;;s6;;s17;;s17;s18;s8s19;s14s15s19;d9s20;s8s12s13;s9;s9;s7s21;s22;d7;d8;;;s16s29d32d33;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;s24;/rC:-5.8777,2.9168,0;-5.3789,2.0501,0;-5.3816,3.7851,0;-4.3737,2.0516,0;-4.3764,3.7866,0;-3.8673,2.9199,0;1.8142,1.8173,0;.4981,3.2926,0;4.8087,-3.382,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.2381,6.0235,0;1.1274,6.3916,0;-2.8673,2.9214,0;4.3115,-.7834,0;3.8124,.0831,0;.13,4.6581,0;4.8105,-1.65,0;3.3133,.9497,0;-.3687,3.7913,0;.6287,5.5249,0;5.3096,-2.5166,0;.5008,1.5426,0;5.3078,-4.2486,0;3.8087,-3.381,0;2.8142,1.8162,0;-.8673,2.9245,0;1.3151,2.6838,0;1.3634,3.7939,0;-1.8658,1.923,0;-1.8689,3.923,0;-1.8673,2.923,0;-6.3777,2.9161,0;-5.6289,1.6171,0;-5.6328,4.2174,0;-4.1243,1.6183,0;-4.1283,4.2208,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4874,5.5901,0;.0112,6.4569,0;-.6715,6.2729,0;.694,6.641,0;1.3767,6.825,0;1.5608,6.1423,0;-2.8666,2.4214,0;-2.8681,3.4214,0;4.7447,-.5339,0;3.8782,-1.033,0;4.2457,.3327,0;3.3791,-.1664,0;-.3034,4.9074,0;.5634,4.4087,0;5.2438,-1.4005,0;4.3773,-1.8995,0;2.88,.7001,0;3.7466,1.1992,0;-.8021,4.0406,0;1.0621,5.2755,0;5.8078,-4.2491,0;5.0573,-4.6814,0;3.5582,-3.8137,0;3.5592,-2.9477,0;3.0647,2.249,0;-.6167,2.4919,0;5.8096,-2.5171,0;

Duplicates DB04772_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04772_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04772_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04772_p7.sdf

Formula	C₂₃H₃₉N₆O₄S
MW	495.66
InChIKey	DSVCYWOHJLRGMK-ZRFNGTQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	4.0968
PSA	179.85
MR	138.047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75545
PM7_Total_Energy_ev	-5822.77947
PM7_Electronic_Energy_ev	-59863.92577
PM7_Dipole_Debye	8.31551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-2.493
PM7_COSMO_Area_square_ang	482.95
PM7_COSMO_Volue_cubic_ang	612.13
PM7_Electron_Affinity_ev	2.493
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-7.048
PM7_Electronigativity_ev	7.048
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	5.452722722283205
OPENEYE_Name	4-[[(2~{S})-1-[(2~{S})-2-(benzylsulfonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]butyl-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CS(=O)(=O)NC(C(=O)N2CCCC2C(=O)NCCCC[NH+]=C(N)N)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCC[NH]=C(N)N)NS(=O)(=O)Cc1ccccc1)C
InChI	1/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/p+1/fC23H39N6O4S/h26-27H,24-25H2/q+1
InChI_3D	1S/C23H39N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,27-28H,6-8,11-16,24-25H2,1-2H3,(H,26,30)/t19-,20-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,18,17,10,4,5,11,21,20,12,19,16,23,6,22,13,7,8,9,26,27,28,24,29,25,30,31,32,33,34/E:(1,2)(4,5)(9,10)(24,25)(32,33)/F:m/E:m/CRV:34.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;;s6;;s17;;s17;s18;s8s19;s14s15s19;d9s20;s8s12s13;s9;s9;s7s21;s22;d7;d8;;;s16s29d32d33;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;s24;/rC:-5.8777,2.9168,0;-5.3789,2.0501,0;-5.3816,3.7851,0;-4.3737,2.0516,0;-4.3764,3.7866,0;-3.8673,2.9199,0;1.8142,1.8173,0;.4981,3.2926,0;4.8087,-3.382,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.2381,6.0235,0;1.1274,6.3916,0;-2.8673,2.9214,0;4.3115,-.7834,0;3.8124,.0831,0;.13,4.6581,0;4.8105,-1.65,0;3.3133,.9497,0;-.3687,3.7913,0;.6287,5.5249,0;5.3096,-2.5166,0;.5008,1.5426,0;5.3078,-4.2486,0;3.8087,-3.381,0;2.8142,1.8162,0;-.8673,2.9245,0;1.3151,2.6838,0;1.3634,3.7939,0;-1.8658,1.923,0;-1.8689,3.923,0;-1.8673,2.923,0;-6.3777,2.9161,0;-5.6289,1.6171,0;-5.6328,4.2174,0;-4.1243,1.6183,0;-4.1283,4.2208,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4874,5.5901,0;.0112,6.4569,0;-.6715,6.2729,0;.694,6.641,0;1.3767,6.825,0;1.5608,6.1423,0;-2.8666,2.4214,0;-2.8681,3.4214,0;4.7447,-.5339,0;3.8782,-1.033,0;4.2457,.3327,0;3.3791,-.1664,0;-.3034,4.9074,0;.5634,4.4087,0;5.2438,-1.4005,0;4.3773,-1.8995,0;2.88,.7001,0;3.7466,1.1992,0;-.8021,4.0406,0;1.0621,5.2755,0;5.8078,-4.2491,0;5.0573,-4.6814,0;3.5582,-3.8137,0;3.5592,-2.9477,0;3.0647,2.249,0;-.6167,2.4919,0;5.8096,-2.5171,0;
Duplicates	DB04772_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04772_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04772_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04772_p7.sdf