CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184295 (99037)

Formula C₂₁H₃₈N₂O₄

MW 382.54

InChIKey RTYOSBVPVOEYFN-QXRWYRRWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 5.1698

PSA 109.49

MR 110.268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.14007

PM7_Total_Energy_ev -4648.58951

PM7_Electronic_Energy_ev -40835.86442

PM7_Dipole_Debye 7.23569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 433.14

PM7_COSMO_Volue_cubic_ang 541.93

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 10.042

PM7_Global_Hardness_ev 5.021

PM7_Global_Softness_ev 0.19916351324437362

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.25525

PM7_Electrophilicity_ev 2.2848137821151164

OPENEYE_Name (2~{S})-5-amino-2-[[(~{Z})-hexadec-9-enoyl]amino]-5-oxo-pentanoic acid

SMILES C(=CCCCCCCCC(=O)NC(C(=O)O)CCC(=O)N)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)N

InChI 1/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/f/h23,26H,22H2

InChI_3D 1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/b8-7-/t18-/m0/s1

AuxInfo 1/1/N:6,11,16,17,12,7,1,2,8,13,18,20,19,15,10,14,9,21,3,4,5,22,23,24,25,26,27/E:(26,27)/F:6,11,16,17,12,7,1,2,8,13,18,20,19,15,10,14,9,21,3,4,5,22,23,24,25,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12s16;s13;s15;s18s19;s5s14;s3;s4s21;d3;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s27;/rC:;-.5,-.866,0;5.134,-10.8923,0;3.5,-7.7942,0;5.866,-8.1603,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4.634,-10.0263,0;3,-6.9282,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;4.134,-9.1603,0;2.5,-6.0622,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;5,-8.6603,0;4.634,-11.7583,0;4.5,-7.7942,0;6.134,-10.8923,0;3,-8.6603,0;5.866,-7.1603,0;6.732,-8.6603,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.067,-9.7763,0;4.201,-10.2763,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.884,-8.7272,0;3.701,-9.4103,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;5.25,-9.0933,0;4.134,-11.7583,0;4.884,-12.1913,0;4.75,-7.3612,0;7.1651,-8.4103,0;

Duplicates ChEBI184295

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184295.sdf

Formula	C₂₁H₃₈N₂O₄
MW	382.54
InChIKey	RTYOSBVPVOEYFN-QXRWYRRWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	5.1698
PSA	109.49
MR	110.268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.14007
PM7_Total_Energy_ev	-4648.58951
PM7_Electronic_Energy_ev	-40835.86442
PM7_Dipole_Debye	7.23569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	433.14
PM7_COSMO_Volue_cubic_ang	541.93
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	10.042
PM7_Global_Hardness_ev	5.021
PM7_Global_Softness_ev	0.19916351324437362
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.25525
PM7_Electrophilicity_ev	2.2848137821151164
OPENEYE_Name	(2~{S})-5-amino-2-[[(~{Z})-hexadec-9-enoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=CCCCCCCCC(=O)NC(C(=O)O)CCC(=O)N)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)N
InChI	1/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/f/h23,26H,22H2
InChI_3D	1S/C21H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h7-8,18H,2-6,9-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/b8-7-/t18-/m0/s1
AuxInfo	1/1/N:6,11,16,17,12,7,1,2,8,13,18,20,19,15,10,14,9,21,3,4,5,22,23,24,25,26,27/E:(26,27)/F:6,11,16,17,12,7,1,2,8,13,18,20,19,15,10,14,9,21,3,4,5,22,23,24,25,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12s16;s13;s15;s18s19;s5s14;s3;s4s21;d3;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s27;/rC:;-.5,-.866,0;5.134,-10.8923,0;3.5,-7.7942,0;5.866,-8.1603,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4.634,-10.0263,0;3,-6.9282,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;4.134,-9.1603,0;2.5,-6.0622,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;5,-8.6603,0;4.634,-11.7583,0;4.5,-7.7942,0;6.134,-10.8923,0;3,-8.6603,0;5.866,-7.1603,0;6.732,-8.6603,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.067,-9.7763,0;4.201,-10.2763,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.884,-8.7272,0;3.701,-9.4103,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;5.25,-9.0933,0;4.134,-11.7583,0;4.884,-12.1913,0;4.75,-7.3612,0;7.1651,-8.4103,0;
Duplicates	ChEBI184295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184295.sdf