CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11879_s0_p0 (9600)

Formula C₂₅H₄₇N₉O₅

MW 553.7

InChIKey ZUJBBVJXXYRPFS-JVVZZIMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.89

logP 1.9318

PSA 238.62

MR 150.906

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.73445

PM7_Total_Energy_ev -6859.96459

PM7_Electronic_Energy_ev -70530.90403

PM7_Dipole_Debye 9.34252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 574.91

PM7_COSMO_Volue_cubic_ang 714.51

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 1.6848777478224803

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[(2~{R},3~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]-~{N}-[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide

SMILES C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)N)NC(C(=O)N)C

Canonical_SMILES CC[C@@H]([C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C)C(C)C)NC(=O)[C@H](CCCNC(=N)N)N)C

InChI 1/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/f/h28,30-33H,27,29H2

InChI_3D 1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19+/m0/s1

AuxInfo 1/1/N:11,13,14,15,12,16,17,7,18,8,19,9,24,25,21,23,10,20,22,3,5,1,4,2,6,30,28,26,29,34,31,32,33,27,37,39,35,38,36/E:(2,3)(28,29)/F:m/E:(2,3)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;;;;;;s11;;s17;s17;s2;s3s12;s4;s5s18;s13s14s20;s15s16s22;w6;s2s9s10;s3;s6;s23;s1s21;s4s20;s5s22;s6s19;d1;d2;d3;d4;d5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:1.8142,1.8173,0;.4981,3.2926,0;4.1799,1.4487,0;-1.8673,2.923,0;-4.0981,2.0535,0;-9.2973,4.0456,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.862,-.5442,0;3.8124,.0831,0;-.7368,5.1567,0;-2.1022,4.7886,0;-1.9979,.6907,0;-3.3634,.3226,0;-6.6984,3.5495,0;-5.8316,3.0509,0;-7.5652,4.0482,0;-.3687,3.7913,0;3.3133,.9497,0;-2.366,2.0562,0;-4.9649,2.5522,0;-1.2355,4.2899,0;-2.8647,1.1894,0;-10.1641,4.5443,0;.5008,1.5426,0;4.1809,2.4487,0;-9.2957,3.0456,0;-5.4635,1.6854,0;2.8142,1.8162,0;-.8673,2.9245,0;-3.2328,2.5548,0;-8.432,4.5469,0;1.3151,2.6838,0;1.3634,3.7939,0;5.0453,.9478,0;-2.3687,3.7882,0;-4.0965,1.0535,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.2954,-.2949,0;-3.4286,-.7935,0;-4.1114,-.9776,0;3.3791,-.1664,0;4.2457,.3327,0;4.0619,-.3502,0;-.3034,4.9074,0;-1.1702,5.4061,0;-.4874,5.5901,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;-1.7486,1.1241,0;-2.2472,.2573,0;-1.5645,.4414,0;-3.7968,.5719,0;-2.93,.0733,0;-6.9478,3.1162,0;-6.4491,3.9829,0;-5.5823,3.4843,0;-6.081,2.6175,0;-7.8146,3.6148,0;-7.3159,4.4816,0;-.1193,4.2247,0;2.88,.7001,0;-1.9326,1.8068,0;-4.7155,2.9856,0;-1.4848,3.8566,0;-3.2981,1.4387,0;-10.1648,5.0443,0;3.7482,2.6992,0;4.6142,2.6983,0;-9.7284,2.7949,0;-8.8623,2.7962,0;-5.9635,1.6846,0;-5.2129,1.2528,0;3.0647,2.249,0;-.6167,2.4919,0;-3.2336,3.0548,0;-8.4328,5.0469,0;

Duplicates DB11879_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p0.sdf

Formula	C₂₅H₄₇N₉O₅
MW	553.7
InChIKey	ZUJBBVJXXYRPFS-JVVZZIMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.89
logP	1.9318
PSA	238.62
MR	150.906
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.73445
PM7_Total_Energy_ev	-6859.96459
PM7_Electronic_Energy_ev	-70530.90403
PM7_Dipole_Debye	9.34252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	574.91
PM7_COSMO_Volue_cubic_ang	714.51
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	1.6848777478224803
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(2~{R},3~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]-~{N}-[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)N)NC(C(=O)N)C
Canonical_SMILES	CC[C@@H]([C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C)C(C)C)NC(=O)[C@H](CCCNC(=N)N)N)C
InChI	1/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/f/h28,30-33H,27,29H2
InChI_3D	1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19+/m0/s1
AuxInfo	1/1/N:11,13,14,15,12,16,17,7,18,8,19,9,24,25,21,23,10,20,22,3,5,1,4,2,6,30,28,26,29,34,31,32,33,27,37,39,35,38,36/E:(2,3)(28,29)/F:m/E:(2,3)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;;;;;;s11;;s17;s17;s2;s3s12;s4;s5s18;s13s14s20;s15s16s22;w6;s2s9s10;s3;s6;s23;s1s21;s4s20;s5s22;s6s19;d1;d2;d3;d4;d5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:1.8142,1.8173,0;.4981,3.2926,0;4.1799,1.4487,0;-1.8673,2.923,0;-4.0981,2.0535,0;-9.2973,4.0456,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.862,-.5442,0;3.8124,.0831,0;-.7368,5.1567,0;-2.1022,4.7886,0;-1.9979,.6907,0;-3.3634,.3226,0;-6.6984,3.5495,0;-5.8316,3.0509,0;-7.5652,4.0482,0;-.3687,3.7913,0;3.3133,.9497,0;-2.366,2.0562,0;-4.9649,2.5522,0;-1.2355,4.2899,0;-2.8647,1.1894,0;-10.1641,4.5443,0;.5008,1.5426,0;4.1809,2.4487,0;-9.2957,3.0456,0;-5.4635,1.6854,0;2.8142,1.8162,0;-.8673,2.9245,0;-3.2328,2.5548,0;-8.432,4.5469,0;1.3151,2.6838,0;1.3634,3.7939,0;5.0453,.9478,0;-2.3687,3.7882,0;-4.0965,1.0535,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.2954,-.2949,0;-3.4286,-.7935,0;-4.1114,-.9776,0;3.3791,-.1664,0;4.2457,.3327,0;4.0619,-.3502,0;-.3034,4.9074,0;-1.1702,5.4061,0;-.4874,5.5901,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;-1.7486,1.1241,0;-2.2472,.2573,0;-1.5645,.4414,0;-3.7968,.5719,0;-2.93,.0733,0;-6.9478,3.1162,0;-6.4491,3.9829,0;-5.5823,3.4843,0;-6.081,2.6175,0;-7.8146,3.6148,0;-7.3159,4.4816,0;-.1193,4.2247,0;2.88,.7001,0;-1.9326,1.8068,0;-4.7155,2.9856,0;-1.4848,3.8566,0;-3.2981,1.4387,0;-10.1648,5.0443,0;3.7482,2.6992,0;4.6142,2.6983,0;-9.7284,2.7949,0;-8.8623,2.7962,0;-5.9635,1.6846,0;-5.2129,1.2528,0;3.0647,2.249,0;-.6167,2.4919,0;-3.2336,3.0548,0;-8.4328,5.0469,0;
Duplicates	DB11879_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p0.sdf