CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11981_s0_p7 (9707)

Formula C₃₂H₅₂N₉O₅

MW 642.82

InChIKey SFVLTCAESLKEHH-YYRUUEQANA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 98

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 5

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.1

logP 1.298

PSA 269.97

MR 179.474

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 319.88964

PM7_Total_Energy_ev -7763.77714

PM7_Electronic_Energy_ev -90958.01693

PM7_Dipole_Debye 28.64858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.413

PM7_LUMO_Energy_ev -7.301

PM7_COSMO_Area_square_ang 617.92

PM7_COSMO_Volue_cubic_ang 837.42

PM7_Electron_Affinity_ev 7.301

PM7_Ionization_Energy_ev 14.413

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -10.857

PM7_Electronigativity_ev 10.857

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 16.574022637795277

OPENEYE_Name [amino-[[(4~{R})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]amino]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2c(cc(cc2C)O)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(=[NH2])N)[NH3+])Cc1c(C)cc(cc1C)O

InChI 1/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/p+3/fC32H52N9O5/h33-34,38-41H,35-37H2/q+3

InChI_3D 1S/C32H50N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,38,42H,6-8,11-14,17-18,33-34,36-37H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)/p+2/t24-,25+,26+,27+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,22,23,24,4,5,26,25,27,28,6,7,20,21,9,10,8,12,11,31,32,29,30,13,15,16,14,17,36,37,34,33,35,41,40,38,39,46,42,44,45,43/E:(1,2)(4,5)(9,10)(15,16)(19,20)(36,37)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;s8;s11;;s22;;s22;s24;s23;s24;s13s20;s14s21;s15s26;s16s25;d17;s13;s17;s27;s31;s16s29;s15s30;s14s32;s17s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s46;s33;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1325,1.5077,0;-6.8675,1.5077,0;0,2.0104,0;-5.1325,2.5129,0;-6.8675,2.5129,0;-6,3.0104,0;-6,1,0;1,4.7604,0;-4,4.7604,0;-5.866,6.2604,0;-1.5,5.6264,0;-10.366,8.1264,0;-4.2672,3.0142,0;-7.7328,3.0142,0;0,3.7604,0;-6,4.7604,0;-2.5,7.6264,0;-2.5,8.6264,0;-7.866,7.2604,0;-2.5,6.6264,0;-6.866,7.2604,0;-2.5,9.6264,0;-8.866,7.2604,0;0,4.7604,0;-5,4.7604,0;-5.866,7.2604,0;-2.5,5.6264,0;-9.866,8.9924,0;1.5,5.6264,0;-11.366,8.1264,0;-2.5,10.6264,0;-4.866,7.2604,0;-1,4.7604,0;-5,5.7604,0;-3.5,5.6264,0;-9.866,7.2604,0;1.5,3.8944,0;-3.5,3.8944,0;-6.7321,5.7604,0;-1,6.4925,0;-6,0,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6988,1.259,0;-7.3012,1.259,0;-4.0166,2.5815,0;-4.5178,3.4468,0;-3.8346,3.2648,0;-7.9834,2.5815,0;-7.4822,3.4468,0;-8.1654,3.2648,0;.5,3.7604,0;-.5,3.7604,0;-6,5.2604,0;-6.5,4.7604,0;-3,7.6264,0;-2,7.6264,0;-2,8.6264,0;-3,8.6264,0;-7.866,6.7604,0;-7.866,7.7604,0;-3,6.6264,0;-2,6.6264,0;-6.866,7.7604,0;-6.866,6.7604,0;-2,9.6264,0;-3,9.6264,0;-8.866,6.7604,0;-8.866,7.7604,0;0,5.2604,0;-5,4.2604,0;-5.866,7.7604,0;-2.5,5.1264,0;-9.366,8.9924,0;1.25,6.0594,0;2,5.6264,0;-11.616,8.5594,0;-11.616,7.6934,0;-2,10.6264,0;-3,10.6264,0;-4.866,7.7604,0;-4.866,6.7604,0;-1.25,4.3274,0;-4.567,6.0104,0;-3.75,6.0594,0;-10.116,6.8274,0;-5.567,-.25,0;-10.116,9.4255,0;-2.5,11.1264,0;-4.366,7.2604,0;

Duplicates DB11981_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p7.sdf

Formula	C₃₂H₅₂N₉O₅
MW	642.82
InChIKey	SFVLTCAESLKEHH-YYRUUEQANA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	98
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	5
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.1
logP	1.298
PSA	269.97
MR	179.474
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	319.88964
PM7_Total_Energy_ev	-7763.77714
PM7_Electronic_Energy_ev	-90958.01693
PM7_Dipole_Debye	28.64858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.413
PM7_LUMO_Energy_ev	-7.301
PM7_COSMO_Area_square_ang	617.92
PM7_COSMO_Volue_cubic_ang	837.42
PM7_Electron_Affinity_ev	7.301
PM7_Ionization_Energy_ev	14.413
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-10.857
PM7_Electronigativity_ev	10.857
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	16.574022637795277
OPENEYE_Name	[amino-[[(4~{R})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]amino]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2c(cc(cc2C)O)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(=[NH2])N)[NH3+])Cc1c(C)cc(cc1C)O
InChI	1/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/p+3/fC32H52N9O5/h33-34,38-41H,35-37H2/q+3
InChI_3D	1S/C32H50N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,38,42H,6-8,11-14,17-18,33-34,36-37H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)/p+2/t24-,25+,26+,27+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,22,23,24,4,5,26,25,27,28,6,7,20,21,9,10,8,12,11,31,32,29,30,13,15,16,14,17,36,37,34,33,35,41,40,38,39,46,42,44,45,43/E:(1,2)(4,5)(9,10)(15,16)(19,20)(36,37)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;s8;s11;;s22;;s22;s24;s23;s24;s13s20;s14s21;s15s26;s16s25;d17;s13;s17;s27;s31;s16s29;s15s30;s14s32;s17s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s46;s33;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1325,1.5077,0;-6.8675,1.5077,0;0,2.0104,0;-5.1325,2.5129,0;-6.8675,2.5129,0;-6,3.0104,0;-6,1,0;1,4.7604,0;-4,4.7604,0;-5.866,6.2604,0;-1.5,5.6264,0;-10.366,8.1264,0;-4.2672,3.0142,0;-7.7328,3.0142,0;0,3.7604,0;-6,4.7604,0;-2.5,7.6264,0;-2.5,8.6264,0;-7.866,7.2604,0;-2.5,6.6264,0;-6.866,7.2604,0;-2.5,9.6264,0;-8.866,7.2604,0;0,4.7604,0;-5,4.7604,0;-5.866,7.2604,0;-2.5,5.6264,0;-9.866,8.9924,0;1.5,5.6264,0;-11.366,8.1264,0;-2.5,10.6264,0;-4.866,7.2604,0;-1,4.7604,0;-5,5.7604,0;-3.5,5.6264,0;-9.866,7.2604,0;1.5,3.8944,0;-3.5,3.8944,0;-6.7321,5.7604,0;-1,6.4925,0;-6,0,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6988,1.259,0;-7.3012,1.259,0;-4.0166,2.5815,0;-4.5178,3.4468,0;-3.8346,3.2648,0;-7.9834,2.5815,0;-7.4822,3.4468,0;-8.1654,3.2648,0;.5,3.7604,0;-.5,3.7604,0;-6,5.2604,0;-6.5,4.7604,0;-3,7.6264,0;-2,7.6264,0;-2,8.6264,0;-3,8.6264,0;-7.866,6.7604,0;-7.866,7.7604,0;-3,6.6264,0;-2,6.6264,0;-6.866,7.7604,0;-6.866,6.7604,0;-2,9.6264,0;-3,9.6264,0;-8.866,6.7604,0;-8.866,7.7604,0;0,5.2604,0;-5,4.2604,0;-5.866,7.7604,0;-2.5,5.1264,0;-9.366,8.9924,0;1.25,6.0594,0;2,5.6264,0;-11.616,8.5594,0;-11.616,7.6934,0;-2,10.6264,0;-3,10.6264,0;-4.866,7.7604,0;-4.866,6.7604,0;-1.25,4.3274,0;-4.567,6.0104,0;-3.75,6.0594,0;-10.116,6.8274,0;-5.567,-.25,0;-10.116,9.4255,0;-2.5,11.1264,0;-4.366,7.2604,0;
Duplicates	DB11981_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p7.sdf