CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05155_s0_p7 (5357)

Formula C₃₆H₅₁N₉O₄

MW 673.86

InChIKey DBOGGOVKHSCMNB-LOQJCPTBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 100

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.51

logP 3.6703

PSA 221

MR 190.737

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.71082

PM7_Total_Energy_ev -7954.95138

PM7_Electronic_Energy_ev -94478.96041

PM7_Dipole_Debye 28.85628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.156

PM7_LUMO_Energy_ev -5.386

PM7_COSMO_Area_square_ang 657.59

PM7_COSMO_Volue_cubic_ang 886.95

PM7_Electron_Affinity_ev 5.386

PM7_Ionization_Energy_ev 13.156

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -9.271

PM7_Electronigativity_ev 9.271

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 11.06196151866152

OPENEYE_Name [(1~{R})-2-[[(1~{R})-2-[[(1~{R})-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-(4-pyridylmethylcarbamoyl)butyl]carbamoyl]pentyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccncc2)CCCNC(=[NH2+])N)CCCC)Cc3ccccc3)[NH3+]

Canonical_SMILES CCCC[C@H](C(=O)N[C@@H](C(=O)NCc1ccncc1)CCCNC(=[NH2])N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])Cc1ccccc1

InChI 1/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/p+2/fC36H51N9O4/h37,41-45H,38-39H2/q+2

InChI_3D 1S/C36H50N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31,41H,2-3,10,15-16,19,22-24,37-39H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)/p+1/t28-,29-,30-,31-/m1/s1

AuxInfo 1/1/N:23,27,28,1,2,3,4,5,6,29,7,8,9,10,30,31,11,12,32,13,14,24,25,26,15,16,17,34,33,36,35,19,18,21,20,22,40,38,39,37,45,41,42,44,43,47,46,49,48/E:(6,7)(8,9)(11,12)(13,14)(17,18)(20,21)(38,39)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;;;;;;;s15;s16;s17;s23;s27;;s28;s29;s29;s18s31;s19s24;s20s25;s21s30;s13d14;d22;s22;s34;s18s26;s21s33;s19s35;s20s36;s22s32;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s38;s40;/rC:.634,-13.1264,0;-3.2425,-6.866,0;1.5015,-12.6289,0;-.2335,-12.6289,0;-2.745,-5.9985,0;-2.745,-7.7335,0;1.5015,-11.6237,0;-.2335,-11.6237,0;-1.7398,-5.9985,0;-1.7398,-7.7335,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.634,-11.116,0;-1.2321,-6.866,0;;-.866,-2.5,0;1.634,-8.366,0;.7679,-5.866,0;.634,-4.366,0;-5.366,-2.634,0;5.634,-4.366,0;.634,-9.366,0;-.2321,-6.866,0;0,-1,0;4.634,-4.366,0;3.634,-4.366,0;-2.866,-3.5,0;2.634,-4.366,0;-1.866,-3.5,0;-3.866,-3.5,0;-.866,-3.5,0;1.634,-9.366,0;.7679,-6.866,0;1.634,-4.366,0;0,2.0104,0;-4.866,-1.7679,0;-6.366,-2.634,0;2.634,-9.366,0;0,-2,0;.134,-3.5,0;.7679,-7.866,0;1.634,-5.366,0;-4.866,-3.5,0;-1.7321,-2,0;2.5,-7.866,0;-.0981,-5.366,0;.134,-5.2321,0;.634,-13.6264,0;-3.7425,-6.866,0;1.9341,-12.8796,0;-.6662,-12.8796,0;-2.9956,-5.5659,0;-2.9956,-8.1662,0;1.9352,-11.375,0;-.6673,-11.375,0;-1.491,-5.5648,0;-1.491,-8.1673,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.634,-4.866,0;5.634,-3.866,0;6.134,-4.366,0;.134,-9.366,0;.634,-8.866,0;-.2321,-6.366,0;-.2321,-7.366,0;-.5,-1,0;.5,-1,0;4.634,-3.866,0;4.634,-4.866,0;3.634,-3.866,0;3.634,-4.866,0;-2.866,-3,0;-2.866,-4,0;2.634,-4.866,0;2.634,-3.866,0;-1.866,-4,0;-1.866,-3,0;-3.866,-3,0;-3.866,-4,0;-.866,-4,0;1.634,-9.866,0;1.2679,-6.866,0;1.634,-3.866,0;-5.116,-1.3349,0;-6.616,-2.201,0;-6.616,-3.067,0;2.634,-9.866,0;2.634,-8.866,0;.433,-2.25,0;.384,-3.067,0;.3349,-8.116,0;2.067,-5.616,0;-5.116,-3.933,0;-4.366,-1.7679,0;3.134,-9.366,0;

Duplicates DB05155_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p7.sdf

Formula	C₃₆H₅₁N₉O₄
MW	673.86
InChIKey	DBOGGOVKHSCMNB-LOQJCPTBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	100
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.51
logP	3.6703
PSA	221
MR	190.737
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.71082
PM7_Total_Energy_ev	-7954.95138
PM7_Electronic_Energy_ev	-94478.96041
PM7_Dipole_Debye	28.85628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.156
PM7_LUMO_Energy_ev	-5.386
PM7_COSMO_Area_square_ang	657.59
PM7_COSMO_Volue_cubic_ang	886.95
PM7_Electron_Affinity_ev	5.386
PM7_Ionization_Energy_ev	13.156
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-9.271
PM7_Electronigativity_ev	9.271
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	11.06196151866152
OPENEYE_Name	[(1~{R})-2-[[(1~{R})-2-[[(1~{R})-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-(4-pyridylmethylcarbamoyl)butyl]carbamoyl]pentyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccncc2)CCCNC(=[NH2+])N)CCCC)Cc3ccccc3)[NH3+]
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)NCc1ccncc1)CCCNC(=[NH2])N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])Cc1ccccc1
InChI	1/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/p+2/fC36H51N9O4/h37,41-45H,38-39H2/q+2
InChI_3D	1S/C36H50N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31,41H,2-3,10,15-16,19,22-24,37-39H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)/p+1/t28-,29-,30-,31-/m1/s1
AuxInfo	1/1/N:23,27,28,1,2,3,4,5,6,29,7,8,9,10,30,31,11,12,32,13,14,24,25,26,15,16,17,34,33,36,35,19,18,21,20,22,40,38,39,37,45,41,42,44,43,47,46,49,48/E:(6,7)(8,9)(11,12)(13,14)(17,18)(20,21)(38,39)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;;;;;;;s15;s16;s17;s23;s27;;s28;s29;s29;s18s31;s19s24;s20s25;s21s30;s13d14;d22;s22;s34;s18s26;s21s33;s19s35;s20s36;s22s32;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s38;s40;/rC:.634,-13.1264,0;-3.2425,-6.866,0;1.5015,-12.6289,0;-.2335,-12.6289,0;-2.745,-5.9985,0;-2.745,-7.7335,0;1.5015,-11.6237,0;-.2335,-11.6237,0;-1.7398,-5.9985,0;-1.7398,-7.7335,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.634,-11.116,0;-1.2321,-6.866,0;;-.866,-2.5,0;1.634,-8.366,0;.7679,-5.866,0;.634,-4.366,0;-5.366,-2.634,0;5.634,-4.366,0;.634,-9.366,0;-.2321,-6.866,0;0,-1,0;4.634,-4.366,0;3.634,-4.366,0;-2.866,-3.5,0;2.634,-4.366,0;-1.866,-3.5,0;-3.866,-3.5,0;-.866,-3.5,0;1.634,-9.366,0;.7679,-6.866,0;1.634,-4.366,0;0,2.0104,0;-4.866,-1.7679,0;-6.366,-2.634,0;2.634,-9.366,0;0,-2,0;.134,-3.5,0;.7679,-7.866,0;1.634,-5.366,0;-4.866,-3.5,0;-1.7321,-2,0;2.5,-7.866,0;-.0981,-5.366,0;.134,-5.2321,0;.634,-13.6264,0;-3.7425,-6.866,0;1.9341,-12.8796,0;-.6662,-12.8796,0;-2.9956,-5.5659,0;-2.9956,-8.1662,0;1.9352,-11.375,0;-.6673,-11.375,0;-1.491,-5.5648,0;-1.491,-8.1673,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.634,-4.866,0;5.634,-3.866,0;6.134,-4.366,0;.134,-9.366,0;.634,-8.866,0;-.2321,-6.366,0;-.2321,-7.366,0;-.5,-1,0;.5,-1,0;4.634,-3.866,0;4.634,-4.866,0;3.634,-3.866,0;3.634,-4.866,0;-2.866,-3,0;-2.866,-4,0;2.634,-4.866,0;2.634,-3.866,0;-1.866,-4,0;-1.866,-3,0;-3.866,-3,0;-3.866,-4,0;-.866,-4,0;1.634,-9.866,0;1.2679,-6.866,0;1.634,-3.866,0;-5.116,-1.3349,0;-6.616,-2.201,0;-6.616,-3.067,0;2.634,-9.866,0;2.634,-8.866,0;.433,-2.25,0;.384,-3.067,0;.3349,-8.116,0;2.067,-5.616,0;-5.116,-3.933,0;-4.366,-1.7679,0;3.134,-9.366,0;
Duplicates	DB05155_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p7.sdf