CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07299_p7 (6714)

Formula C₂₀H₃₇N₆O₃S

MW 441.61

InChIKey ZXELQWLUDMEUHS-MDGNPLGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.1146

PSA 185.05

MR 119.891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.58134

PM7_Total_Energy_ev -5130.48395

PM7_Electronic_Energy_ev -48923.32859

PM7_Dipole_Debye 4.48674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.003

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 458.22

PM7_COSMO_Volue_cubic_ang 561.49

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 12.003

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -7.888

PM7_Electronigativity_ev 7.888

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 7.560211907654921

OPENEYE_Name diaminomethyl-[(4~{S})-4-[[(2~{S})-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]ammonium

SMILES c1csc(n1)C(=O)C(CCC[NH2+]C(N)N)NC(=O)C(C(C)C)NC(=O)CCC(C)C

Canonical_SMILES CC(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCC[NH2+]C(N)N)C(C)C)C

InChI 1/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/p+1/fC20H37N6O3S/h24-26H/q+1

InChI_3D 1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:7,8,9,10,13,14,12,11,15,1,2,18,19,16,5,17,4,6,3,20,22,23,21,26,24,25,28,27,29,30/E:(1,2)(3,4)(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;s5;s11;;s13;s13;s4s14;s6;s7s8s12;s9s10s17;;s1d3;s20;s20;s6s16;s5s17;s15s20;d4;d5;d6;s2s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s25;s26;s26;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.9782,1.4905,0;.8781,4.7336,0;1.9018,3.629,0;-.6785,7.4862,0;-2.0909,7.4141,0;3.9842,4.4434,0;3.9121,5.8558,0;.1359,5.4038,0;-.6064,6.0739,0;5.1431,2.0499,0;4.1652,2.2591,0;6.121,1.8407,0;3.1874,2.4683,0;2.5719,4.3713,0;-1.3486,6.744,0;3.242,5.1135,0;8.0767,1.4223,0;1.0014,0,0;8.2859,2.4002,0;9.0546,1.2131,0;2.2095,2.6776,0;1.8296,5.0414,0;7.0989,1.6315,0;3.7204,.8204,0;.6689,3.7558,0;.9239,3.8382,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3074,7.1512,0;-1.0496,7.8213,0;-.3434,7.8574,0;-1.7558,7.7852,0;-2.4259,7.043,0;-2.462,7.7492,0;4.3193,4.8145,0;3.6492,4.0723,0;4.3554,4.1084,0;3.541,6.1908,0;4.2832,5.5207,0;4.2472,6.2269,0;-.1992,5.0326,0;.4709,5.7749,0;-.2713,6.445,0;-.9414,5.7027,0;5.2477,2.5389,0;5.0385,1.561,0;4.2699,2.7481,0;4.0606,1.7702,0;6.2256,2.3296,0;6.0164,1.3518,0;3.292,2.9573,0;2.943,4.0362,0;-1.6837,6.3729,0;2.8709,5.4486,0;7.9721,.9334,0;7.9148,2.7352,0;8.7617,2.554,0;9.3897,1.5842,0;9.2085,.7373,0;1.8744,2.3064,0;1.9342,5.5303,0;7.2035,2.1204,0;6.9943,1.1426,0;

Duplicates DB07299_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p7.sdf

Formula	C₂₀H₃₇N₆O₃S
MW	441.61
InChIKey	ZXELQWLUDMEUHS-MDGNPLGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.1146
PSA	185.05
MR	119.891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.58134
PM7_Total_Energy_ev	-5130.48395
PM7_Electronic_Energy_ev	-48923.32859
PM7_Dipole_Debye	4.48674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.003
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	458.22
PM7_COSMO_Volue_cubic_ang	561.49
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	12.003
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-7.888
PM7_Electronigativity_ev	7.888
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	7.560211907654921
OPENEYE_Name	diaminomethyl-[(4~{S})-4-[[(2~{S})-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]ammonium
SMILES	c1csc(n1)C(=O)C(CCC[NH2+]C(N)N)NC(=O)C(C(C)C)NC(=O)CCC(C)C
Canonical_SMILES	CC(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCC[NH2+]C(N)N)C(C)C)C
InChI	1/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/p+1/fC20H37N6O3S/h24-26H/q+1
InChI_3D	1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:7,8,9,10,13,14,12,11,15,1,2,18,19,16,5,17,4,6,3,20,22,23,21,26,24,25,28,27,29,30/E:(1,2)(3,4)(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;s5;s11;;s13;s13;s4s14;s6;s7s8s12;s9s10s17;;s1d3;s20;s20;s6s16;s5s17;s15s20;d4;d5;d6;s2s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s25;s26;s26;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.9782,1.4905,0;.8781,4.7336,0;1.9018,3.629,0;-.6785,7.4862,0;-2.0909,7.4141,0;3.9842,4.4434,0;3.9121,5.8558,0;.1359,5.4038,0;-.6064,6.0739,0;5.1431,2.0499,0;4.1652,2.2591,0;6.121,1.8407,0;3.1874,2.4683,0;2.5719,4.3713,0;-1.3486,6.744,0;3.242,5.1135,0;8.0767,1.4223,0;1.0014,0,0;8.2859,2.4002,0;9.0546,1.2131,0;2.2095,2.6776,0;1.8296,5.0414,0;7.0989,1.6315,0;3.7204,.8204,0;.6689,3.7558,0;.9239,3.8382,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3074,7.1512,0;-1.0496,7.8213,0;-.3434,7.8574,0;-1.7558,7.7852,0;-2.4259,7.043,0;-2.462,7.7492,0;4.3193,4.8145,0;3.6492,4.0723,0;4.3554,4.1084,0;3.541,6.1908,0;4.2832,5.5207,0;4.2472,6.2269,0;-.1992,5.0326,0;.4709,5.7749,0;-.2713,6.445,0;-.9414,5.7027,0;5.2477,2.5389,0;5.0385,1.561,0;4.2699,2.7481,0;4.0606,1.7702,0;6.2256,2.3296,0;6.0164,1.3518,0;3.292,2.9573,0;2.943,4.0362,0;-1.6837,6.3729,0;2.8709,5.4486,0;7.9721,.9334,0;7.9148,2.7352,0;8.7617,2.554,0;9.3897,1.5842,0;9.2085,.7373,0;1.8744,2.3064,0;1.9342,5.5303,0;7.2035,2.1204,0;6.9943,1.1426,0;
Duplicates	DB07299_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p7.sdf