CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11879_s0_p7 (9601)

Formula C₂₅H₄₉N₉O₅

MW 555.72

InChIKey ZUJBBVJXXYRPFS-QIVFJBLRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.89

logP 0.7289

PSA 242.41

MR 153.126

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.08315

PM7_Total_Energy_ev -6873.48055

PM7_Electronic_Energy_ev -74883.08282

PM7_Dipole_Debye 31.19271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.43

PM7_LUMO_Energy_ev -6.004

PM7_COSMO_Area_square_ang 572.26

PM7_COSMO_Volue_cubic_ang 712.78

PM7_Electron_Affinity_ev 6.004

PM7_Ionization_Energy_ev 13.43

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -9.717

PM7_Electronigativity_ev 9.717

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 12.714797872340425

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{R},2~{S})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium

SMILES C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=[NH2+])N)[NH3+])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(=[NH2])N)[NH3+])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)/p+2/fC25H49N9O5/h26,30-33H,27-29H2/q+2

InChI_3D 1S/C25H48N9O5/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/h13-19,30H,6-12,26,28-29H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)/p+1/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:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;;;;;;s11;;s17;s17;s2;s3s12;s4;s5s18;s13s14s20;s15s16s22;d6;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;s26;s30;/rC:2.9108,.2372,0;.4981,3.2926,0;4.8392,-1.5741,0;-.1379,4.6577,0;-1.5049,5.2895,0;.623,9.2569,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1326,1.1905,0;3.5181,-2.0786,0;2.73,3.43,0;3.0939,4.7966,0;-2.0021,3.4228,0;-1.634,2.0573,0;-1.3744,7.5218,0;-1.873,6.655,0;-.8757,8.3886,0;1.3634,3.7939,0;3.9264,-1.1658,0;-.6366,3.7909,0;-2.3717,5.7882,0;2.2286,4.2952,0;-1.1353,2.9241,0;1.1243,8.3916,0;.5008,1.5426,0;5.6493,-.9877,0;1.1217,10.1237,0;-2.8704,4.9214,0;3.0136,-.7575,0;.8621,4.6592,0;-1.5034,4.2895,0;-.377,9.2554,0;3.7208,.8236,0;-.3687,3.7913,0;4.942,-2.5688,0;-.6393,5.5229,0;-.6397,5.7909,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;3.9745,-2.2828,0;3.0617,-1.8745,0;3.3139,-2.535,0;2.2973,3.1793,0;3.1626,3.6806,0;2.9806,2.9974,0;3.3446,4.3639,0;2.8432,5.2292,0;3.5265,5.0472,0;-1.7527,3.8561,0;-2.2514,2.9894,0;-2.4355,3.6721,0;-2.0674,2.3066,0;-1.2006,1.8079,0;-.941,7.2725,0;-1.8078,7.7711,0;-2.3064,6.9043,0;-1.4396,6.4057,0;-.4423,8.1392,0;-1.3091,8.6379,0;1.614,3.3613,0;4.1306,-.7094,0;-.2032,3.5415,0;-2.8051,6.0376,0;1.978,4.7279,0;-.7019,2.6747,0;.875,7.9582,0;6.1057,-1.1919,0;5.5979,-.4904,0;.871,10.5563,0;1.6217,10.1244,0;-3.3038,5.1708,0;-2.437,4.6721,0;2.6085,-1.0507,0;1.1114,5.0926,0;-1.936,4.0389,0;-.6277,9.688,0;1.6243,8.3924,0;-3.1197,4.488,0;

Duplicates DB11879_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p7.sdf

Formula	C₂₅H₄₉N₉O₅
MW	555.72
InChIKey	ZUJBBVJXXYRPFS-QIVFJBLRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.89
logP	0.7289
PSA	242.41
MR	153.126
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.08315
PM7_Total_Energy_ev	-6873.48055
PM7_Electronic_Energy_ev	-74883.08282
PM7_Dipole_Debye	31.19271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.43
PM7_LUMO_Energy_ev	-6.004
PM7_COSMO_Area_square_ang	572.26
PM7_COSMO_Volue_cubic_ang	712.78
PM7_Electron_Affinity_ev	6.004
PM7_Ionization_Energy_ev	13.43
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-9.717
PM7_Electronigativity_ev	9.717
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	12.714797872340425
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{R},2~{S})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=[NH2+])N)[NH3+])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(=[NH2])N)[NH3+])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)/p+2/fC25H49N9O5/h26,30-33H,27-29H2/q+2
InChI_3D	1S/C25H48N9O5/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/h13-19,30H,6-12,26,28-29H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)/p+1/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:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;;;;;;s11;;s17;s17;s2;s3s12;s4;s5s18;s13s14s20;s15s16s22;d6;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;s26;s30;/rC:2.9108,.2372,0;.4981,3.2926,0;4.8392,-1.5741,0;-.1379,4.6577,0;-1.5049,5.2895,0;.623,9.2569,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1326,1.1905,0;3.5181,-2.0786,0;2.73,3.43,0;3.0939,4.7966,0;-2.0021,3.4228,0;-1.634,2.0573,0;-1.3744,7.5218,0;-1.873,6.655,0;-.8757,8.3886,0;1.3634,3.7939,0;3.9264,-1.1658,0;-.6366,3.7909,0;-2.3717,5.7882,0;2.2286,4.2952,0;-1.1353,2.9241,0;1.1243,8.3916,0;.5008,1.5426,0;5.6493,-.9877,0;1.1217,10.1237,0;-2.8704,4.9214,0;3.0136,-.7575,0;.8621,4.6592,0;-1.5034,4.2895,0;-.377,9.2554,0;3.7208,.8236,0;-.3687,3.7913,0;4.942,-2.5688,0;-.6393,5.5229,0;-.6397,5.7909,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;3.9745,-2.2828,0;3.0617,-1.8745,0;3.3139,-2.535,0;2.2973,3.1793,0;3.1626,3.6806,0;2.9806,2.9974,0;3.3446,4.3639,0;2.8432,5.2292,0;3.5265,5.0472,0;-1.7527,3.8561,0;-2.2514,2.9894,0;-2.4355,3.6721,0;-2.0674,2.3066,0;-1.2006,1.8079,0;-.941,7.2725,0;-1.8078,7.7711,0;-2.3064,6.9043,0;-1.4396,6.4057,0;-.4423,8.1392,0;-1.3091,8.6379,0;1.614,3.3613,0;4.1306,-.7094,0;-.2032,3.5415,0;-2.8051,6.0376,0;1.978,4.7279,0;-.7019,2.6747,0;.875,7.9582,0;6.1057,-1.1919,0;5.5979,-.4904,0;.871,10.5563,0;1.6217,10.1244,0;-3.3038,5.1708,0;-2.437,4.6721,0;2.6085,-1.0507,0;1.1114,5.0926,0;-1.936,4.0389,0;-.6277,9.688,0;1.6243,8.3924,0;-3.1197,4.488,0;
Duplicates	DB11879_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11879_s0_p7.sdf