CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03648_p7 (3931)

Formula C₃₈H₆₄N₈O₄

MW 696.98

InChIKey YFMXWONORHSZEM-ZDMBVWJYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 114

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 115

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.74

logP 4.4744

PSA 195.74

MR 204.686

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.44419

PM7_Total_Energy_ev -8189.86037

PM7_Electronic_Energy_ev -104324.06474

PM7_Dipole_Debye 18.73799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.054

PM7_LUMO_Energy_ev -4.864

PM7_COSMO_Area_square_ang 707.63

PM7_COSMO_Volue_cubic_ang 955.44

PM7_Electron_Affinity_ev 4.864

PM7_Ionization_Energy_ev 12.054

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -8.459

PM7_Electronigativity_ev 8.459

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 9.951972322670375

OPENEYE_Name [(5~{S})-6-anilino-5-[[(2~{R})-2-[[2-[(2~{S})-2-[[(1~{S})-5-azaniumyl-1-(phenylcarbamoyl)pentyl]carbamoyl]hexyl]hydrazino]methyl]hexanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCC[NH3+])CCCC

Canonical_SMILES CCCC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCC[NH3+])CNNC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCC[NH3+])CCCC

InChI 1/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/p+2/fC38H64N8O4/h39-40,43-46H/q+2

InChI_3D 1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/p+2/t29-,30+,33-,34-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,27,28,7,8,9,10,29,30,31,32,33,34,35,36,11,12,37,38,13,14,15,16,39,40,45,46,41,42,43,44,47,48,49,50/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/gE:(1,2)(3,4)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s17;s18;s19;s20;;;s23;s24;s21;s22;s23;s24;s25;s26;;;s13s27s33;s14s28s34;s15s29;s16s30;s31;s32;s11s15;s12s16;s13s37;s14s38;s33;s34s45;d13;d14;d15;d16;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s39;s40;/rC:;-11.2425,.8764,0;-.8675,.4975,0;.8675,.4975,0;-10.745,1.7439,0;-10.745,.0089,0;-.8675,1.5027,0;.8675,1.5027,0;-9.7398,1.7439,0;-9.7397,.0089,0;0,2.0104,0;-9.2321,.8764,0;-2.366,5.3764,0;-5.2321,.8764,0;-.866,3.5104,0;-7.7321,1.7424,0;-3.366,9.3764,0;-4.232,-3.1236,0;-3.366,8.3764,0;-4.232,-2.1236,0;-3.366,7.3764,0;-4.232,-1.1236,0;1.134,4.5104,0;-6.7321,3.7424,0;2.134,4.5104,0;-6.7321,4.7424,0;-3.366,6.3764,0;-4.232,-.1236,0;.134,4.5104,0;-6.7321,2.7424,0;3.134,4.5104,0;-6.7321,5.7424,0;-3.366,4.3764,0;-4.2321,1.8764,0;-3.366,5.3764,0;-4.2321,.8764,0;-.866,4.5104,0;-6.7321,1.7424,0;4.134,4.5104,0;-6.7321,6.7424,0;0,3.0104,0;-8.2321,.8764,0;-1.866,4.5104,0;-5.7321,1.7424,0;-3.366,3.3764,0;-4.2321,2.8764,0;-1.866,6.2425,0;-5.7321,.0104,0;-1.7321,3.0104,0;-8.2321,2.6085,0;0,-.5,0;-11.7425,.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-10.9956,2.1766,0;-10.9956,-.4237,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.491,2.1777,0;-9.491,-.4248,0;-2.866,9.3764,0;-3.866,9.3764,0;-3.366,9.8764,0;-4.732,-3.1236,0;-3.732,-3.1236,0;-4.232,-3.6236,0;-3.866,8.3764,0;-2.866,8.3764,0;-3.732,-2.1236,0;-4.732,-2.1236,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.732,-1.1236,0;-4.732,-1.1236,0;1.134,5.0104,0;1.134,4.0104,0;-7.2321,3.7424,0;-6.2321,3.7424,0;2.134,5.0104,0;2.134,4.0104,0;-6.2321,4.7424,0;-7.2321,4.7424,0;-3.866,6.3764,0;-2.866,6.3764,0;-3.732,-.1236,0;-4.732,-.1236,0;.134,4.0104,0;.134,5.0104,0;-7.2321,2.7424,0;-6.2321,2.7424,0;3.134,5.0104,0;3.134,4.0104,0;-6.2321,5.7424,0;-7.2321,5.7424,0;-3.866,4.3764,0;-2.866,4.3764,0;-3.7321,1.8764,0;-4.7321,1.8764,0;-3.866,5.3764,0;-3.7321,.8764,0;-.866,5.0104,0;-6.7321,1.2424,0;4.134,5.0104,0;4.134,4.0104,0;-6.2321,6.7424,0;-7.2321,6.7424,0;.433,3.2604,0;-7.9821,.4434,0;-2.116,4.0774,0;-5.4821,2.1755,0;-2.933,3.1264,0;-4.6651,3.1264,0;4.634,4.5104,0;-6.7321,7.2424,0;

Duplicates DB03648_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p7.sdf

Formula	C₃₈H₆₄N₈O₄
MW	696.98
InChIKey	YFMXWONORHSZEM-ZDMBVWJYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	114
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	115
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.74
logP	4.4744
PSA	195.74
MR	204.686
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.44419
PM7_Total_Energy_ev	-8189.86037
PM7_Electronic_Energy_ev	-104324.06474
PM7_Dipole_Debye	18.73799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.054
PM7_LUMO_Energy_ev	-4.864
PM7_COSMO_Area_square_ang	707.63
PM7_COSMO_Volue_cubic_ang	955.44
PM7_Electron_Affinity_ev	4.864
PM7_Ionization_Energy_ev	12.054
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-8.459
PM7_Electronigativity_ev	8.459
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	9.951972322670375
OPENEYE_Name	[(5~{S})-6-anilino-5-[[(2~{R})-2-[[2-[(2~{S})-2-[[(1~{S})-5-azaniumyl-1-(phenylcarbamoyl)pentyl]carbamoyl]hexyl]hydrazino]methyl]hexanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCC[NH3+])CCCC
Canonical_SMILES	CCCC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCC[NH3+])CNNC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCC[NH3+])CCCC
InChI	1/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/p+2/fC38H64N8O4/h39-40,43-46H/q+2
InChI_3D	1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/p+2/t29-,30+,33-,34-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,27,28,7,8,9,10,29,30,31,32,33,34,35,36,11,12,37,38,13,14,15,16,39,40,45,46,41,42,43,44,47,48,49,50/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/gE:(1,2)(3,4)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s17;s18;s19;s20;;;s23;s24;s21;s22;s23;s24;s25;s26;;;s13s27s33;s14s28s34;s15s29;s16s30;s31;s32;s11s15;s12s16;s13s37;s14s38;s33;s34s45;d13;d14;d15;d16;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s39;s40;/rC:;-11.2425,.8764,0;-.8675,.4975,0;.8675,.4975,0;-10.745,1.7439,0;-10.745,.0089,0;-.8675,1.5027,0;.8675,1.5027,0;-9.7398,1.7439,0;-9.7397,.0089,0;0,2.0104,0;-9.2321,.8764,0;-2.366,5.3764,0;-5.2321,.8764,0;-.866,3.5104,0;-7.7321,1.7424,0;-3.366,9.3764,0;-4.232,-3.1236,0;-3.366,8.3764,0;-4.232,-2.1236,0;-3.366,7.3764,0;-4.232,-1.1236,0;1.134,4.5104,0;-6.7321,3.7424,0;2.134,4.5104,0;-6.7321,4.7424,0;-3.366,6.3764,0;-4.232,-.1236,0;.134,4.5104,0;-6.7321,2.7424,0;3.134,4.5104,0;-6.7321,5.7424,0;-3.366,4.3764,0;-4.2321,1.8764,0;-3.366,5.3764,0;-4.2321,.8764,0;-.866,4.5104,0;-6.7321,1.7424,0;4.134,4.5104,0;-6.7321,6.7424,0;0,3.0104,0;-8.2321,.8764,0;-1.866,4.5104,0;-5.7321,1.7424,0;-3.366,3.3764,0;-4.2321,2.8764,0;-1.866,6.2425,0;-5.7321,.0104,0;-1.7321,3.0104,0;-8.2321,2.6085,0;0,-.5,0;-11.7425,.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-10.9956,2.1766,0;-10.9956,-.4237,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.491,2.1777,0;-9.491,-.4248,0;-2.866,9.3764,0;-3.866,9.3764,0;-3.366,9.8764,0;-4.732,-3.1236,0;-3.732,-3.1236,0;-4.232,-3.6236,0;-3.866,8.3764,0;-2.866,8.3764,0;-3.732,-2.1236,0;-4.732,-2.1236,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.732,-1.1236,0;-4.732,-1.1236,0;1.134,5.0104,0;1.134,4.0104,0;-7.2321,3.7424,0;-6.2321,3.7424,0;2.134,5.0104,0;2.134,4.0104,0;-6.2321,4.7424,0;-7.2321,4.7424,0;-3.866,6.3764,0;-2.866,6.3764,0;-3.732,-.1236,0;-4.732,-.1236,0;.134,4.0104,0;.134,5.0104,0;-7.2321,2.7424,0;-6.2321,2.7424,0;3.134,5.0104,0;3.134,4.0104,0;-6.2321,5.7424,0;-7.2321,5.7424,0;-3.866,4.3764,0;-2.866,4.3764,0;-3.7321,1.8764,0;-4.7321,1.8764,0;-3.866,5.3764,0;-3.7321,.8764,0;-.866,5.0104,0;-6.7321,1.2424,0;4.134,5.0104,0;4.134,4.0104,0;-6.2321,6.7424,0;-7.2321,6.7424,0;.433,3.2604,0;-7.9821,.4434,0;-2.116,4.0774,0;-5.4821,2.1755,0;-2.933,3.1264,0;-4.6651,3.1264,0;4.634,4.5104,0;-6.7321,7.2424,0;
Duplicates	DB03648_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p7.sdf