CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7281_s0 (3269)

Formula C₂₃H₃₅N₃O₅

MW 433.55

InChIKey CMDJMPUKVKXWBI-CHHPPJJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.5312

PSA 113.6

MR 118.999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.32767

PM7_Total_Energy_ev -5334.44317

PM7_Electronic_Energy_ev -49356.06024

PM7_Dipole_Debye 5.52406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 463.79

PM7_COSMO_Volue_cubic_ang 572.99

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.423512425549394

OPENEYE_Name methyl (2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-formamidohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(CCCC)NC=O

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)CC(C)C)NC=O

InChI 1/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/f/h24-26H

InChI_3D 1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t18-,19-,20+/m0/s1

AuxInfo 1/1/N:11,12,13,14,16,17,1,2,3,4,5,18,19,15,7,23,6,20,21,22,8,9,10,24,25,26,27,28,29,30,31/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s11;s16;s17;;s8s18;s9s19;s10s15;s12s13s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;s10s14;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,8.8764,0;-3.366,6.3764,0;-1.5,4.8764,0;0,5.0104,0;-7.366,7.3764,0;-4.5,3.8764,0;-5.5,4.8764,0;1.732,5.0104,0;0,3.0104,0;-6.366,7.3764,0;-5.366,7.3764,0;-4.366,7.3764,0;-3.5,4.8764,0;-3.366,7.3764,0;-2.5,4.8764,0;0,4.0104,0;-4.5,4.8764,0;-3.366,8.3764,0;-2.5,5.8764,0;-1,4.0104,0;-2.5,9.8764,0;-4.2321,5.8764,0;-1,5.7425,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.067,8.6264,0;-7.366,7.8764,0;-7.366,6.8764,0;-7.866,7.3764,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-6.366,6.8764,0;-6.366,7.8764,0;-5.366,6.8764,0;-5.366,7.8764,0;-4.366,6.8764,0;-4.366,7.8764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.866,7.3764,0;-2.5,4.3764,0;.5,4.0104,0;-4.5,5.3764,0;-3.799,8.6264,0;-2.067,6.1264,0;-1.25,3.5774,0;

Duplicates ChEBI7281_s0;ChEBI177447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7281_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7281_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7281_s0.sdf

Formula	C₂₃H₃₅N₃O₅
MW	433.55
InChIKey	CMDJMPUKVKXWBI-CHHPPJJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.5312
PSA	113.6
MR	118.999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.32767
PM7_Total_Energy_ev	-5334.44317
PM7_Electronic_Energy_ev	-49356.06024
PM7_Dipole_Debye	5.52406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	463.79
PM7_COSMO_Volue_cubic_ang	572.99
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.423512425549394
OPENEYE_Name	methyl (2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-formamidohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(CCCC)NC=O
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)CC(C)C)NC=O
InChI	1/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/f/h24-26H
InChI_3D	1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t18-,19-,20+/m0/s1
AuxInfo	1/1/N:11,12,13,14,16,17,1,2,3,4,5,18,19,15,7,23,6,20,21,22,8,9,10,24,25,26,27,28,29,30,31/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s11;s16;s17;;s8s18;s9s19;s10s15;s12s13s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;s10s14;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,8.8764,0;-3.366,6.3764,0;-1.5,4.8764,0;0,5.0104,0;-7.366,7.3764,0;-4.5,3.8764,0;-5.5,4.8764,0;1.732,5.0104,0;0,3.0104,0;-6.366,7.3764,0;-5.366,7.3764,0;-4.366,7.3764,0;-3.5,4.8764,0;-3.366,7.3764,0;-2.5,4.8764,0;0,4.0104,0;-4.5,4.8764,0;-3.366,8.3764,0;-2.5,5.8764,0;-1,4.0104,0;-2.5,9.8764,0;-4.2321,5.8764,0;-1,5.7425,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.067,8.6264,0;-7.366,7.8764,0;-7.366,6.8764,0;-7.866,7.3764,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-6.366,6.8764,0;-6.366,7.8764,0;-5.366,6.8764,0;-5.366,7.8764,0;-4.366,6.8764,0;-4.366,7.8764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.866,7.3764,0;-2.5,4.3764,0;.5,4.0104,0;-4.5,5.3764,0;-3.799,8.6264,0;-2.067,6.1264,0;-1.25,3.5774,0;
Duplicates	ChEBI7281_s0;ChEBI177447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7281_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7281_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7281_s0.sdf