CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189279_p0 (103527)

Formula C₃₀H₅₁N₅O₄

MW 545.76

InChIKey KTLIZGDBRJCHFU-JFCGNQDTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.65

logP 3.9175

PSA 119.64

MR 156.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.38425

PM7_Total_Energy_ev -6487.95908

PM7_Electronic_Energy_ev -71173.15418

PM7_Dipole_Debye 3.45169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 561.41

PM7_COSMO_Volue_cubic_ang 748.97

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 2.079726216099871

OPENEYE_Name (2~{S})-3-methyl-2-(methylamino)-~{N}-[(1~{S})-2-methyl-1-[[(1~{S})-2-methyl-1-[methyl-[(1~{S})-2-methyl-1-(2-phenylethylcarbamoyl)propyl]carbamoyl]propyl]carbamoyl]propyl]butanamide

SMILES c1ccc(cc1)CCNC(=O)C(C(C)C)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC)C

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NCCc1ccccc1)C(C)C)C)C(C)C)C(C)C)C(C)C

InChI 1/C30H51N5O4/c1-18(2)23(31-9)27(36)33-24(19(3)4)28(37)34-25(20(5)6)30(39)35(10)26(21(7)8)29(38)32-17-16-22-14-12-11-13-15-22/h11-15,18-21,23-26,31H,16-17H2,1-10H3,(H,32,38)(H,33,36)(H,34,37)/f/h32-34H

InChI_3D 1S/C30H51N5O4/c1-18(2)23(31-9)27(36)33-24(19(3)4)28(37)34-25(20(5)6)30(39)35(10)26(21(7)8)29(38)32-17-16-22-14-12-11-13-15-22/h11-15,18-21,23-26,31H,16-17H2,1-10H3,(H,32,38)(H,33,36)(H,34,37)/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:15,16,13,14,17,18,11,12,19,20,1,2,3,4,5,21,22,29,28,30,27,6,25,24,26,23,9,8,7,10,34,31,32,33,35,38,37,36,39/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;s6;s21;s7;s8;s9;s10;s11s12s23;s13s14s24;s15s16s25;s17s18s26;s7s22;s9s24;s8s26;s19s25;s10s20s23;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.5,7.6085,0;.366,9.8405,0;-1.7321,6.7425,0;-2.0981,3.6444,0;-3.4641,4.0104,0;1.7321,7.7425,0;2.0981,9.1085,0;.2321,12.0726,0;-1.134,12.4386,0;-3.5981,7.9745,0;-3.2321,9.3405,0;-1.866,10.7066,0;-3.2321,5.8764,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;.366,8.1085,0;-.134,10.7066,0;-2.2321,7.6085,0;-2.5981,4.5104,0;1.2321,8.6085,0;-.634,11.5726,0;-2.7321,8.4745,0;0,5.0104,0;-.134,8.9745,0;-1.366,8.1085,0;-1,10.2066,0;-2.2321,5.8764,0;-.866,6.5104,0;-.5,6.6085,0;1.366,9.8405,0;-.7321,6.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6651,3.8944,0;-2.5311,3.3944,0;-1.8481,3.2114,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-3.8971,3.7604,0;1.299,7.4925,0;2.1651,7.9925,0;1.9821,7.3094,0;2.3481,8.6755,0;2.5311,9.3585,0;1.8481,9.5415,0;.4821,11.6396,0;-.0179,12.5056,0;.6651,12.3226,0;-.701,12.6886,0;-1.567,12.1886,0;-1.384,12.8716,0;-3.3481,7.5415,0;-3.8481,8.4075,0;-4.0311,7.7245,0;-3.6651,9.0905,0;-2.799,9.5905,0;-3.4821,9.7735,0;-1.616,11.1396,0;-2.116,10.2735,0;-2.299,10.9566,0;-3.2321,6.3764,0;-3.2321,5.3764,0;-3.7321,5.8764,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.4821,4.5774,0;.616,7.6755,0;.299,10.9566,0;-2.6651,7.3585,0;-2.8481,4.9434,0;.9821,9.0415,0;-1.067,11.3226,0;-2.299,8.7245,0;.433,5.2604,0;-.634,8.9745,0;-1.366,8.6085,0;-1,9.7066,0;

Duplicates ChEBI189279_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p0.sdf

Formula	C₃₀H₅₁N₅O₄
MW	545.76
InChIKey	KTLIZGDBRJCHFU-JFCGNQDTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.65
logP	3.9175
PSA	119.64
MR	156.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.38425
PM7_Total_Energy_ev	-6487.95908
PM7_Electronic_Energy_ev	-71173.15418
PM7_Dipole_Debye	3.45169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	561.41
PM7_COSMO_Volue_cubic_ang	748.97
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	2.079726216099871
OPENEYE_Name	(2~{S})-3-methyl-2-(methylamino)-~{N}-[(1~{S})-2-methyl-1-[[(1~{S})-2-methyl-1-[methyl-[(1~{S})-2-methyl-1-(2-phenylethylcarbamoyl)propyl]carbamoyl]propyl]carbamoyl]propyl]butanamide
SMILES	c1ccc(cc1)CCNC(=O)C(C(C)C)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC)C
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NCCc1ccccc1)C(C)C)C)C(C)C)C(C)C)C(C)C
InChI	1/C30H51N5O4/c1-18(2)23(31-9)27(36)33-24(19(3)4)28(37)34-25(20(5)6)30(39)35(10)26(21(7)8)29(38)32-17-16-22-14-12-11-13-15-22/h11-15,18-21,23-26,31H,16-17H2,1-10H3,(H,32,38)(H,33,36)(H,34,37)/f/h32-34H
InChI_3D	1S/C30H51N5O4/c1-18(2)23(31-9)27(36)33-24(19(3)4)28(37)34-25(20(5)6)30(39)35(10)26(21(7)8)29(38)32-17-16-22-14-12-11-13-15-22/h11-15,18-21,23-26,31H,16-17H2,1-10H3,(H,32,38)(H,33,36)(H,34,37)/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:15,16,13,14,17,18,11,12,19,20,1,2,3,4,5,21,22,29,28,30,27,6,25,24,26,23,9,8,7,10,34,31,32,33,35,38,37,36,39/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;s6;s21;s7;s8;s9;s10;s11s12s23;s13s14s24;s15s16s25;s17s18s26;s7s22;s9s24;s8s26;s19s25;s10s20s23;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.5,7.6085,0;.366,9.8405,0;-1.7321,6.7425,0;-2.0981,3.6444,0;-3.4641,4.0104,0;1.7321,7.7425,0;2.0981,9.1085,0;.2321,12.0726,0;-1.134,12.4386,0;-3.5981,7.9745,0;-3.2321,9.3405,0;-1.866,10.7066,0;-3.2321,5.8764,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;.366,8.1085,0;-.134,10.7066,0;-2.2321,7.6085,0;-2.5981,4.5104,0;1.2321,8.6085,0;-.634,11.5726,0;-2.7321,8.4745,0;0,5.0104,0;-.134,8.9745,0;-1.366,8.1085,0;-1,10.2066,0;-2.2321,5.8764,0;-.866,6.5104,0;-.5,6.6085,0;1.366,9.8405,0;-.7321,6.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6651,3.8944,0;-2.5311,3.3944,0;-1.8481,3.2114,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-3.8971,3.7604,0;1.299,7.4925,0;2.1651,7.9925,0;1.9821,7.3094,0;2.3481,8.6755,0;2.5311,9.3585,0;1.8481,9.5415,0;.4821,11.6396,0;-.0179,12.5056,0;.6651,12.3226,0;-.701,12.6886,0;-1.567,12.1886,0;-1.384,12.8716,0;-3.3481,7.5415,0;-3.8481,8.4075,0;-4.0311,7.7245,0;-3.6651,9.0905,0;-2.799,9.5905,0;-3.4821,9.7735,0;-1.616,11.1396,0;-2.116,10.2735,0;-2.299,10.9566,0;-3.2321,6.3764,0;-3.2321,5.3764,0;-3.7321,5.8764,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.4821,4.5774,0;.616,7.6755,0;.299,10.9566,0;-2.6651,7.3585,0;-2.8481,4.9434,0;.9821,9.0415,0;-1.067,11.3226,0;-2.299,8.7245,0;.433,5.2604,0;-.634,8.9745,0;-1.366,8.6085,0;-1,9.7066,0;
Duplicates	ChEBI189279_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p0.sdf