CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03648_p0 (3930)

Formula C₃₈H₆₂N₈O₄

MW 694.96

InChIKey YFMXWONORHSZEM-FERJRKOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 113

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.74

logP 7.3086

PSA 192.5

MR 202.171

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.9261

PM7_Total_Energy_ev -8176.88906

PM7_Electronic_Energy_ev -104196.61465

PM7_Dipole_Debye 5.15596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 694.83

PM7_COSMO_Volue_cubic_ang 953.22

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.4498646209386283

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-5-amino-1-(phenylcarbamoyl)pentyl]-2-[[2-[(2~{S})-2-[[(1~{S})-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl]hexyl]hydrazino]methyl]hexanamide

SMILES c1ccc(cc1)NC(=O)C(CCCCN)NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCCN)CCCC

Canonical_SMILES CCCC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)CNNC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)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)/f/h43-46H

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)/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:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;11.2424,9.8764,0;-.8675,.4975,0;.8675,.4975,0;10.7449,9.0089,0;10.7449,10.7439,0;-.8675,1.5027,0;.8675,1.5027,0;9.7397,9.0089,0;9.7397,10.7439,0;0,2.0104,0;9.232,9.8764,0;2.366,5.3764,0;5.232,9.8764,0;.866,3.5104,0;7.732,9.0104,0;3.366,1.3764,0;4.232,13.8764,0;3.366,2.3764,0;4.232,12.8764,0;3.366,3.3764,0;4.232,11.8764,0;-.134,5.5104,0;6.732,7.0104,0;-1.134,5.5104,0;6.7321,6.0104,0;3.366,4.3764,0;4.232,10.8764,0;.866,5.5104,0;6.732,8.0104,0;-2.134,5.5104,0;6.7321,5.0104,0;3.366,6.3764,0;4.232,8.8764,0;3.366,5.3764,0;4.232,9.8764,0;.866,4.5104,0;6.732,9.0104,0;-3.134,5.5104,0;6.7321,4.0104,0;0,3.0104,0;8.232,9.8764,0;1.866,4.5104,0;5.732,9.0104,0;3.366,7.3764,0;4.232,7.8764,0;1.866,6.2425,0;5.732,10.7425,0;1.7321,3.0104,0;8.232,8.1444,0;0,-.5,0;11.7424,9.8764,0;-1.3001,.2469,0;1.3001,.2469,0;10.9956,8.5763,0;10.9956,11.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.491,8.5752,0;9.491,11.1777,0;2.866,1.3764,0;3.866,1.3764,0;3.366,.8764,0;4.732,13.8764,0;3.732,13.8764,0;4.232,14.3764,0;3.866,2.3764,0;2.866,2.3764,0;3.732,12.8764,0;4.732,12.8764,0;3.866,3.3764,0;2.866,3.3764,0;3.732,11.8764,0;4.732,11.8764,0;-.134,5.0104,0;-.134,6.0104,0;6.232,7.0104,0;7.232,7.0104,0;-1.134,6.0104,0;-1.134,5.0104,0;7.2321,6.0104,0;6.2321,6.0104,0;3.866,4.3764,0;2.866,4.3764,0;3.732,10.8764,0;4.732,10.8764,0;1.366,5.5104,0;.866,6.0104,0;6.232,8.0104,0;7.232,8.0104,0;-2.134,6.0104,0;-2.134,5.0104,0;7.2321,5.0104,0;6.2321,5.0104,0;3.866,6.3764,0;2.866,6.3764,0;3.732,8.8764,0;4.732,8.8764,0;3.866,5.3764,0;3.732,9.8764,0;.366,4.5104,0;6.732,9.5104,0;-3.384,5.9434,0;-3.384,5.0774,0;7.1651,3.7604,0;6.299,3.7604,0;-.433,3.2604,0;7.982,10.3094,0;2.116,4.0774,0;5.482,8.5774,0;2.933,7.6264,0;4.6651,7.6264,0;

Duplicates DB03648_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p0.sdf

Formula	C₃₈H₆₂N₈O₄
MW	694.96
InChIKey	YFMXWONORHSZEM-FERJRKOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	113
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.74
logP	7.3086
PSA	192.5
MR	202.171
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.9261
PM7_Total_Energy_ev	-8176.88906
PM7_Electronic_Energy_ev	-104196.61465
PM7_Dipole_Debye	5.15596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	694.83
PM7_COSMO_Volue_cubic_ang	953.22
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.4498646209386283
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-5-amino-1-(phenylcarbamoyl)pentyl]-2-[[2-[(2~{S})-2-[[(1~{S})-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl]hexyl]hydrazino]methyl]hexanamide
SMILES	c1ccc(cc1)NC(=O)C(CCCCN)NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCCN)CCCC
Canonical_SMILES	CCCC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)CNNC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)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)/f/h43-46H
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)/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:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;11.2424,9.8764,0;-.8675,.4975,0;.8675,.4975,0;10.7449,9.0089,0;10.7449,10.7439,0;-.8675,1.5027,0;.8675,1.5027,0;9.7397,9.0089,0;9.7397,10.7439,0;0,2.0104,0;9.232,9.8764,0;2.366,5.3764,0;5.232,9.8764,0;.866,3.5104,0;7.732,9.0104,0;3.366,1.3764,0;4.232,13.8764,0;3.366,2.3764,0;4.232,12.8764,0;3.366,3.3764,0;4.232,11.8764,0;-.134,5.5104,0;6.732,7.0104,0;-1.134,5.5104,0;6.7321,6.0104,0;3.366,4.3764,0;4.232,10.8764,0;.866,5.5104,0;6.732,8.0104,0;-2.134,5.5104,0;6.7321,5.0104,0;3.366,6.3764,0;4.232,8.8764,0;3.366,5.3764,0;4.232,9.8764,0;.866,4.5104,0;6.732,9.0104,0;-3.134,5.5104,0;6.7321,4.0104,0;0,3.0104,0;8.232,9.8764,0;1.866,4.5104,0;5.732,9.0104,0;3.366,7.3764,0;4.232,7.8764,0;1.866,6.2425,0;5.732,10.7425,0;1.7321,3.0104,0;8.232,8.1444,0;0,-.5,0;11.7424,9.8764,0;-1.3001,.2469,0;1.3001,.2469,0;10.9956,8.5763,0;10.9956,11.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.491,8.5752,0;9.491,11.1777,0;2.866,1.3764,0;3.866,1.3764,0;3.366,.8764,0;4.732,13.8764,0;3.732,13.8764,0;4.232,14.3764,0;3.866,2.3764,0;2.866,2.3764,0;3.732,12.8764,0;4.732,12.8764,0;3.866,3.3764,0;2.866,3.3764,0;3.732,11.8764,0;4.732,11.8764,0;-.134,5.0104,0;-.134,6.0104,0;6.232,7.0104,0;7.232,7.0104,0;-1.134,6.0104,0;-1.134,5.0104,0;7.2321,6.0104,0;6.2321,6.0104,0;3.866,4.3764,0;2.866,4.3764,0;3.732,10.8764,0;4.732,10.8764,0;1.366,5.5104,0;.866,6.0104,0;6.232,8.0104,0;7.232,8.0104,0;-2.134,6.0104,0;-2.134,5.0104,0;7.2321,5.0104,0;6.2321,5.0104,0;3.866,6.3764,0;2.866,6.3764,0;3.732,8.8764,0;4.732,8.8764,0;3.866,5.3764,0;3.732,9.8764,0;.366,4.5104,0;6.732,9.5104,0;-3.384,5.9434,0;-3.384,5.0774,0;7.1651,3.7604,0;6.299,3.7604,0;-.433,3.2604,0;7.982,10.3094,0;2.116,4.0774,0;5.482,8.5774,0;2.933,7.6264,0;4.6651,7.6264,0;
Duplicates	DB03648_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03648_p0.sdf