CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191177_p0 (105038)

Formula C₁₈H₃₁N₅O₈

MW 445.47

InChIKey CJNCVBHTDXKTMJ-SWUAGMBONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -6.3

logP -0.9248

PSA 225.38

MR 109.661

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.39225

PM7_Total_Energy_ev -5925.03971

PM7_Electronic_Energy_ev -51523.82502

PM7_Dipole_Debye 5.634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 455.07

PM7_COSMO_Volue_cubic_ang 532.64

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 2.07813556458721

OPENEYE_Name (2~{S})-1-[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)N)O

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

InChI 1/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/f/h21-22,25,30H

InChI_3D 1S/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/t10-,11-,12-,13-/m0/s1

AuxInfo 1/1/N:11,12,6,13,7,14,8,10,15,18,16,17,9,5,4,3,2,1,20,21,22,23,19,31,28,30,27,26,25,24,29/E:(25,26)(30,31)/F:11,12,6,13,7,14,8,10,15,18,16,17,9,5,4,3,2,1,20,21,22,23,19,31,30,28,27,26,25,29,24/rA:62cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s5;;s11;s11;s12;;s2s13;s3s10;s4s15;s2s8s9;s14;s18;s3s16;s4s17;d1;d2;d3;d4;d5;s1;s5;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s23;s29;s30;s31;/rC:2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;1.6272,6.5084,0;-1.6051,6.6375,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7383,6.1388,0;-1.733,2.6732,0;-2.2317,1.8064,0;-1.2343,3.54,0;-2.7303,.9396,0;2.9926,6.8765,0;-.3675,3.0413,0;.1285,5.6401,0;2.1259,7.3752,0;.5008,1.5426,0;-3.229,.0728,0;2.6245,8.242,0;.1312,3.9081,0;.6272,6.5069,0;3.7208,.8236,0;1.3645,3.0439,0;-1.3702,4.7718,0;2.1285,5.6432,0;-1.6066,7.6375,0;3.0136,-.7575,0;-2.4703,6.1361,0;3.8594,6.3779,0;.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;-.4889,6.5722,0;-.9876,5.7054,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-2.6651,2.0557,0;-1.7983,1.557,0;-1.6677,3.7893,0;-.985,3.9733,0;-3.1637,1.1889,0;-2.2969,.6902,0;2.7433,6.4431,0;3.242,7.3099,0;-.6169,2.6079,0;.5619,5.3908,0;1.6925,7.6246,0;-3.729,.072,0;-2.9783,-.3598,0;3.1245,8.2428,0;2.3739,8.6746,0;.6312,3.9088,0;.3765,6.9395,0;3.47,-.9616,0;-2.9037,6.3855,0;3.8602,5.8779,0;

Duplicates ChEBI191177_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p0.sdf

Formula	C₁₈H₃₁N₅O₈
MW	445.47
InChIKey	CJNCVBHTDXKTMJ-SWUAGMBONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-6.3
logP	-0.9248
PSA	225.38
MR	109.661
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.39225
PM7_Total_Energy_ev	-5925.03971
PM7_Electronic_Energy_ev	-51523.82502
PM7_Dipole_Debye	5.634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	455.07
PM7_COSMO_Volue_cubic_ang	532.64
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	2.07813556458721
OPENEYE_Name	(2~{S})-1-[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)N)O
Canonical_SMILES	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(=O)O
InChI	1/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/f/h21-22,25,30H
InChI_3D	1S/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/t10-,11-,12-,13-/m0/s1
AuxInfo	1/1/N:11,12,6,13,7,14,8,10,15,18,16,17,9,5,4,3,2,1,20,21,22,23,19,31,28,30,27,26,25,24,29/E:(25,26)(30,31)/F:11,12,6,13,7,14,8,10,15,18,16,17,9,5,4,3,2,1,20,21,22,23,19,31,30,28,27,26,25,29,24/rA:62cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s5;;s11;s11;s12;;s2s13;s3s10;s4s15;s2s8s9;s14;s18;s3s16;s4s17;d1;d2;d3;d4;d5;s1;s5;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s23;s29;s30;s31;/rC:2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;1.6272,6.5084,0;-1.6051,6.6375,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7383,6.1388,0;-1.733,2.6732,0;-2.2317,1.8064,0;-1.2343,3.54,0;-2.7303,.9396,0;2.9926,6.8765,0;-.3675,3.0413,0;.1285,5.6401,0;2.1259,7.3752,0;.5008,1.5426,0;-3.229,.0728,0;2.6245,8.242,0;.1312,3.9081,0;.6272,6.5069,0;3.7208,.8236,0;1.3645,3.0439,0;-1.3702,4.7718,0;2.1285,5.6432,0;-1.6066,7.6375,0;3.0136,-.7575,0;-2.4703,6.1361,0;3.8594,6.3779,0;.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;-.4889,6.5722,0;-.9876,5.7054,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-2.6651,2.0557,0;-1.7983,1.557,0;-1.6677,3.7893,0;-.985,3.9733,0;-3.1637,1.1889,0;-2.2969,.6902,0;2.7433,6.4431,0;3.242,7.3099,0;-.6169,2.6079,0;.5619,5.3908,0;1.6925,7.6246,0;-3.729,.072,0;-2.9783,-.3598,0;3.1245,8.2428,0;2.3739,8.6746,0;.6312,3.9088,0;.3765,6.9395,0;3.47,-.9616,0;-2.9037,6.3855,0;3.8602,5.8779,0;
Duplicates	ChEBI191177_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p0.sdf