CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10097 (4650)

Formula C₂₈H₃₉N₅O₈

MW 573.65

InChIKey DGRDYZZPQWDRBB-UNMCNUAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.19

logP 1.675

PSA 174.45

MR 154.4

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.76141

PM7_Total_Energy_ev -7261.23532

PM7_Electronic_Energy_ev -70723.60267

PM7_Dipole_Debye 5.51752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 581.84

PM7_COSMO_Volue_cubic_ang 691.58

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 2.3461214285714287

OPENEYE_Name (2~{S})-1-[2-[[(2~{S})-2-[[(2~{S})-1-[2-(benzyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C

InChI 1/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/f/h29-31,38H

InChI_3D 1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,13,14,4,5,15,16,17,18,26,25,24,23,28,6,27,19,20,10,9,11,7,8,12,32,33,31,29,30,37,36,38,34,35,40,39,41/E:(1,2)(4,5)(8,9)(38,39)/F:21,22,1,2,3,13,14,4,5,15,16,17,18,26,25,24,23,28,6,27,19,20,10,9,11,7,8,12,32,33,31,29,30,37,36,38,34,40,35,39,41/E:(1,2)(4,5)(8,9)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;;;s6;s9;s10;;s11s26;s21s22s26;s9s17s19;s10s18s20;s7s27;s11s25;s12s24;d7;d8;d9;d10;d11;d12;s8;s12s23;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;s40;/rC:-2.1088,9.049,0;-1.2405,8.5528,0;-2.9755,8.5502,0;-1.239,7.5476,0;-2.974,7.545,0;-2.1057,7.0386,0;2.9108,.2372,0;9.0465,-3.9281,0;.4993,2.5426,0;6.5022,-1.7702,0;4.3347,-.253,0;-1.2358,4.5399,0;;8.9788,-1.0084,0;1.0015,0,0;9.0833,-2.0045,0;-.3065,.9518,0;8.0002,-.8029,0;1.3133,.9518,0;8.1692,-2.4139,0;4.0226,-3.3998,0;2.7014,-3.9043,0;-2.1042,6.0386,0;-.3675,3.0413,0;5.9158,-.9602,0;3.5181,-2.0786,0;3.9264,-1.1658,0;3.1098,-2.9915,0;.5008,1.5426,0;7.4969,-1.6674,0;3.0136,-.7575,0;5.3294,-.1502,0;-1.2343,3.54,0;3.7208,.8236,0;8.5479,-4.7949,0;1.3645,3.0439,0;6.0939,-2.6831,0;3.7483,.5571,0;-.3706,5.0413,0;10.0465,-3.9265,0;-2.1026,5.0386,0;-2.1095,9.549,0;-.8082,8.8041,0;-3.4085,8.8002,0;-.8048,7.2996,0;-3.4073,7.2956,0;.0518,-.4973,0;-.4893,-.1031,0;9.4788,-1.0081,0;9.0303,-.5111,0;1.4904,-.1047,0;.9488,-.4972,0;9.2385,-2.4798,0;9.5723,-1.9002,0;-.7634,.7487,0;-.5571,1.3845,0;8.1546,-.3273,0;7.5438,-.5988,0;1.5638,1.3845,0;7.765,-2.7081,0;3.8184,-3.8562,0;4.2268,-2.9434,0;4.479,-3.604,0;2.245,-3.7001,0;3.1578,-4.1085,0;2.4973,-4.3607,0;-1.6042,6.0394,0;-2.6042,6.0379,0;-.6169,2.6079,0;-.1182,3.4747,0;5.5108,-1.2534,0;6.3208,-.667,0;3.0617,-1.8745,0;3.9745,-2.2828,0;4.3828,-1.37,0;2.6533,-2.7873,0;2.6085,-1.0507,0;5.5336,.3063,0;-1.6669,3.2893,0;10.2972,-4.3592,0;

Duplicates ChEBI10097

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10097.sdf

Formula	C₂₈H₃₉N₅O₈
MW	573.65
InChIKey	DGRDYZZPQWDRBB-UNMCNUAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.19
logP	1.675
PSA	174.45
MR	154.4
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.76141
PM7_Total_Energy_ev	-7261.23532
PM7_Electronic_Energy_ev	-70723.60267
PM7_Dipole_Debye	5.51752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	581.84
PM7_COSMO_Volue_cubic_ang	691.58
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	2.3461214285714287
OPENEYE_Name	(2~{S})-1-[2-[[(2~{S})-2-[[(2~{S})-1-[2-(benzyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C
InChI	1/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/f/h29-31,38H
InChI_3D	1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,13,14,4,5,15,16,17,18,26,25,24,23,28,6,27,19,20,10,9,11,7,8,12,32,33,31,29,30,37,36,38,34,35,40,39,41/E:(1,2)(4,5)(8,9)(38,39)/F:21,22,1,2,3,13,14,4,5,15,16,17,18,26,25,24,23,28,6,27,19,20,10,9,11,7,8,12,32,33,31,29,30,37,36,38,34,40,35,39,41/E:(1,2)(4,5)(8,9)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;;;s6;s9;s10;;s11s26;s21s22s26;s9s17s19;s10s18s20;s7s27;s11s25;s12s24;d7;d8;d9;d10;d11;d12;s8;s12s23;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;s40;/rC:-2.1088,9.049,0;-1.2405,8.5528,0;-2.9755,8.5502,0;-1.239,7.5476,0;-2.974,7.545,0;-2.1057,7.0386,0;2.9108,.2372,0;9.0465,-3.9281,0;.4993,2.5426,0;6.5022,-1.7702,0;4.3347,-.253,0;-1.2358,4.5399,0;;8.9788,-1.0084,0;1.0015,0,0;9.0833,-2.0045,0;-.3065,.9518,0;8.0002,-.8029,0;1.3133,.9518,0;8.1692,-2.4139,0;4.0226,-3.3998,0;2.7014,-3.9043,0;-2.1042,6.0386,0;-.3675,3.0413,0;5.9158,-.9602,0;3.5181,-2.0786,0;3.9264,-1.1658,0;3.1098,-2.9915,0;.5008,1.5426,0;7.4969,-1.6674,0;3.0136,-.7575,0;5.3294,-.1502,0;-1.2343,3.54,0;3.7208,.8236,0;8.5479,-4.7949,0;1.3645,3.0439,0;6.0939,-2.6831,0;3.7483,.5571,0;-.3706,5.0413,0;10.0465,-3.9265,0;-2.1026,5.0386,0;-2.1095,9.549,0;-.8082,8.8041,0;-3.4085,8.8002,0;-.8048,7.2996,0;-3.4073,7.2956,0;.0518,-.4973,0;-.4893,-.1031,0;9.4788,-1.0081,0;9.0303,-.5111,0;1.4904,-.1047,0;.9488,-.4972,0;9.2385,-2.4798,0;9.5723,-1.9002,0;-.7634,.7487,0;-.5571,1.3845,0;8.1546,-.3273,0;7.5438,-.5988,0;1.5638,1.3845,0;7.765,-2.7081,0;3.8184,-3.8562,0;4.2268,-2.9434,0;4.479,-3.604,0;2.245,-3.7001,0;3.1578,-4.1085,0;2.4973,-4.3607,0;-1.6042,6.0394,0;-2.6042,6.0379,0;-.6169,2.6079,0;-.1182,3.4747,0;5.5108,-1.2534,0;6.3208,-.667,0;3.0617,-1.8745,0;3.9745,-2.2828,0;4.3828,-1.37,0;2.6533,-2.7873,0;2.6085,-1.0507,0;5.5336,.3063,0;-1.6669,3.2893,0;10.2972,-4.3592,0;
Duplicates	ChEBI10097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10097.sdf