CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6419_s0_p0 (2818)

Formula C₁₈H₃₅N₃O₄

MW 357.49

InChIKey YBCFQECBCPDLII-OOPQEEFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 3.1324

PSA 121.52

MR 99.1226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.13992

PM7_Total_Energy_ev -4425.83456

PM7_Electronic_Energy_ev -37462.19394

PM7_Dipole_Debye 1.5357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 425.52

PM7_COSMO_Volue_cubic_ang 489.8

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.951

PM7_Global_Hardness_ev 4.9755

PM7_Global_Softness_ev 0.20098482564566375

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.243875

PM7_Electrophilicity_ev 2.1278064767360063

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid

SMILES C(=O)(C(CC(C)C)N)NC(C(=O)NC(C(=O)O)CCCC)CC(C)C

Canonical_SMILES CCCC[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N)CC(C)C

InChI 1/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/f/h20-21,24H

InChI_3D 1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14-,15+/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,17,18,14,16,15,1,2,3,19,21,20,22,23,24,25/E:(2,3)(4,5)(24,25)/F:4,5,6,7,8,9,10,11,12,13,17,18,14,16,15,1,2,3,19,21,20,22,23,25,24/E:(2,3)(4,5)/rA:60cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s10;;;s1s12;s2s13;s3s11;s5s6s12;s7s8s13;s14;s1s15;s2s16;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s25;/rC:;.5,2.5981,0;-1,4.4641,0;-5,3.4641,0;-2.366,-2.0981,0;-2,-3.4641,0;2.2321,1.5981,0;2.5981,.232,0;-4,3.4641,0;-3,3.4641,0;-2,3.4641,0;-1,-1.7321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1,3.4641,0;-1.5,-2.5981,0;1.7321,.7321,0;.366,-1.366,0;-.5,.866,0;0,3.4641,0;1,0,0;1.5,2.5981,0;-1.866,4.9641,0;-.134,4.9641,0;-5,2.9641,0;-5,3.9641,0;-5.5,3.4641,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.018,0;-4,3.9641,0;-4,2.9641,0;-3,3.9641,0;-3,2.9641,0;-2,2.9641,0;-2,3.9641,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;-.933,-.616,0;-.433,1.9821,0;-1,2.9641,0;-1.067,-2.8481,0;1.4821,.299,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.8971,0;-.134,5.4641,0;

Duplicates ChEBI6419_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6419_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6419_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6419_s0_p0.sdf

Formula	C₁₈H₃₅N₃O₄
MW	357.49
InChIKey	YBCFQECBCPDLII-OOPQEEFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	3.1324
PSA	121.52
MR	99.1226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.13992
PM7_Total_Energy_ev	-4425.83456
PM7_Electronic_Energy_ev	-37462.19394
PM7_Dipole_Debye	1.5357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	425.52
PM7_COSMO_Volue_cubic_ang	489.8
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.951
PM7_Global_Hardness_ev	4.9755
PM7_Global_Softness_ev	0.20098482564566375
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.243875
PM7_Electrophilicity_ev	2.1278064767360063
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid
SMILES	C(=O)(C(CC(C)C)N)NC(C(=O)NC(C(=O)O)CCCC)CC(C)C
Canonical_SMILES	CCCC[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N)CC(C)C
InChI	1/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/f/h20-21,24H
InChI_3D	1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14-,15+/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,17,18,14,16,15,1,2,3,19,21,20,22,23,24,25/E:(2,3)(4,5)(24,25)/F:4,5,6,7,8,9,10,11,12,13,17,18,14,16,15,1,2,3,19,21,20,22,23,25,24/E:(2,3)(4,5)/rA:60cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s10;;;s1s12;s2s13;s3s11;s5s6s12;s7s8s13;s14;s1s15;s2s16;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s25;/rC:;.5,2.5981,0;-1,4.4641,0;-5,3.4641,0;-2.366,-2.0981,0;-2,-3.4641,0;2.2321,1.5981,0;2.5981,.232,0;-4,3.4641,0;-3,3.4641,0;-2,3.4641,0;-1,-1.7321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1,3.4641,0;-1.5,-2.5981,0;1.7321,.7321,0;.366,-1.366,0;-.5,.866,0;0,3.4641,0;1,0,0;1.5,2.5981,0;-1.866,4.9641,0;-.134,4.9641,0;-5,2.9641,0;-5,3.9641,0;-5.5,3.4641,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.018,0;-4,3.9641,0;-4,2.9641,0;-3,3.9641,0;-3,2.9641,0;-2,2.9641,0;-2,3.9641,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;-.933,-.616,0;-.433,1.9821,0;-1,2.9641,0;-1.067,-2.8481,0;1.4821,.299,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.8971,0;-.134,5.4641,0;
Duplicates	ChEBI6419_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6419_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6419_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6419_s0_p0.sdf