CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177837 (94086)

Formula C₂₇H₄₈N₆O₆

MW 552.71

InChIKey DPUYCSDGMSDKKV-VQABPRIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.88

logP 1.9545

PSA 165.81

MR 151.809

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.92204

PM7_Total_Energy_ev -6857.20926

PM7_Electronic_Energy_ev -76874.68301

PM7_Dipole_Debye 4.15048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 536.31

PM7_COSMO_Volue_cubic_ang 720.92

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 10.096

PM7_Global_Hardness_ev 5.048

PM7_Global_Softness_ev 0.19809825673534073

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.262

PM7_Electrophilicity_ev 1.831418383518225

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[2-[[(2~{S},3~{S})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-~{N}-methyl-pyrrolidine-2-carboxamide

SMILES C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C)NC

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

InChI 1/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/f/h28-32H

InChI_3D 1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,17,11,18,20,7,8,9,21,19,25,26,27,3,24,10,4,22,23,6,1,5,2,29,30,32,31,33,28,36,37,39,34,38,35/E:(2,3)(4,5)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s3;;;;;;;;s4;s12;;s2;s5;s6s21;s13s14s21;s15s16s22;s17s20s23;s2s9s10;s1s18;s5s19;s4s22;s3s24;s6s23;d1;d2;d3;d4;d5;d6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:1.8142,1.8173,0;.4981,3.2926,0;-4.1269,-2.5446,0;-1.8673,2.923,0;-3.8647,1.1879,0;-3.495,-1.1776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.6256,-3.4114,0;-6.9637,1.8171,0;-1.3934,-3.5404,0;-.0279,-3.1723,0;-.7368,5.1567,0;.6287,5.5249,0;-5.7288,-.0471,0;3.3133,.9497,0;-2.366,2.0562,0;-6.0969,1.3184,0;-1.7615,-2.175,0;-.3687,3.7913,0;-4.3634,.3211,0;-2.6283,-1.6763,0;-.8947,-2.6736,0;.13,4.6581,0;-5.2302,.8197,0;.5008,1.5426,0;2.8142,1.8162,0;-2.8647,1.1894,0;-.8673,2.9245,0;-3.1269,-2.5431,0;-3.4966,-.1776,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.6283,-1.6793,0;-2.3687,3.7882,0;-4.366,2.0531,0;-4.3603,-1.6789,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-5.059,-3.1621,0;-4.8749,-3.8448,0;-4.1922,-3.6607,0;-6.7144,2.2505,0;-7.2131,1.3837,0;-7.3971,2.0664,0;-.96,-3.7898,0;-1.8268,-3.2911,0;-1.6427,-3.9738,0;.2214,-2.7389,0;-.2772,-3.6057,0;.4055,-3.4217,0;-.9861,4.7233,0;-.4874,5.5901,0;-1.1702,5.4061,0;.1953,5.7742,0;1.0621,5.2755,0;.878,5.9582,0;-5.2954,-.2964,0;-6.1622,.2023,0;-5.9782,-.4804,0;2.88,.7001,0;3.7466,1.1992,0;3.5628,.5164,0;-2.7994,2.3055,0;-1.9326,1.8068,0;-6.3463,.885,0;-5.8476,1.7518,0;-1.5121,-1.7416,0;-2.0108,-2.6084,0;-.8021,4.0406,0;-4.6127,-.1123,0;-2.3789,-1.2429,0;-.6453,-2.2402,0;.5634,4.4087,0;-4.9808,1.2531,0;3.0647,2.249,0;-2.614,.7567,0;-.6167,2.4919,0;-2.8763,-2.9757,0;-3.0639,.073,0;

Duplicates ChEBI177837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177837.sdf

Formula	C₂₇H₄₈N₆O₆
MW	552.71
InChIKey	DPUYCSDGMSDKKV-VQABPRIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.88
logP	1.9545
PSA	165.81
MR	151.809
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.92204
PM7_Total_Energy_ev	-6857.20926
PM7_Electronic_Energy_ev	-76874.68301
PM7_Dipole_Debye	4.15048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	536.31
PM7_COSMO_Volue_cubic_ang	720.92
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	10.096
PM7_Global_Hardness_ev	5.048
PM7_Global_Softness_ev	0.19809825673534073
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.262
PM7_Electrophilicity_ev	1.831418383518225
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[2-[[(2~{S},3~{S})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-~{N}-methyl-pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C)NC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC)C(C)C)NC(=O)[C@@H](NC(=O)C)CC(C)C)C
InChI	1/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/f/h28-32H
InChI_3D	1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,17,11,18,20,7,8,9,21,19,25,26,27,3,24,10,4,22,23,6,1,5,2,29,30,32,31,33,28,36,37,39,34,38,35/E:(2,3)(4,5)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s3;;;;;;;;s4;s12;;s2;s5;s6s21;s13s14s21;s15s16s22;s17s20s23;s2s9s10;s1s18;s5s19;s4s22;s3s24;s6s23;d1;d2;d3;d4;d5;d6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:1.8142,1.8173,0;.4981,3.2926,0;-4.1269,-2.5446,0;-1.8673,2.923,0;-3.8647,1.1879,0;-3.495,-1.1776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.6256,-3.4114,0;-6.9637,1.8171,0;-1.3934,-3.5404,0;-.0279,-3.1723,0;-.7368,5.1567,0;.6287,5.5249,0;-5.7288,-.0471,0;3.3133,.9497,0;-2.366,2.0562,0;-6.0969,1.3184,0;-1.7615,-2.175,0;-.3687,3.7913,0;-4.3634,.3211,0;-2.6283,-1.6763,0;-.8947,-2.6736,0;.13,4.6581,0;-5.2302,.8197,0;.5008,1.5426,0;2.8142,1.8162,0;-2.8647,1.1894,0;-.8673,2.9245,0;-3.1269,-2.5431,0;-3.4966,-.1776,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.6283,-1.6793,0;-2.3687,3.7882,0;-4.366,2.0531,0;-4.3603,-1.6789,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-5.059,-3.1621,0;-4.8749,-3.8448,0;-4.1922,-3.6607,0;-6.7144,2.2505,0;-7.2131,1.3837,0;-7.3971,2.0664,0;-.96,-3.7898,0;-1.8268,-3.2911,0;-1.6427,-3.9738,0;.2214,-2.7389,0;-.2772,-3.6057,0;.4055,-3.4217,0;-.9861,4.7233,0;-.4874,5.5901,0;-1.1702,5.4061,0;.1953,5.7742,0;1.0621,5.2755,0;.878,5.9582,0;-5.2954,-.2964,0;-6.1622,.2023,0;-5.9782,-.4804,0;2.88,.7001,0;3.7466,1.1992,0;3.5628,.5164,0;-2.7994,2.3055,0;-1.9326,1.8068,0;-6.3463,.885,0;-5.8476,1.7518,0;-1.5121,-1.7416,0;-2.0108,-2.6084,0;-.8021,4.0406,0;-4.6127,-.1123,0;-2.3789,-1.2429,0;-.6453,-2.2402,0;.5634,4.4087,0;-4.9808,1.2531,0;3.0647,2.249,0;-2.614,.7567,0;-.6167,2.4919,0;-2.8763,-2.9757,0;-3.0639,.073,0;
Duplicates	ChEBI177837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177837.sdf