CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189279_p7 (103528)

Formula C₃₀H₅₂N₅O₄

MW 546.77

InChIKey KTLIZGDBRJCHFU-IMQPFLSONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.65

logP 2.5004

PSA 124.22

MR 158.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.67831

PM7_Total_Energy_ev -6495.45875

PM7_Electronic_Energy_ev -71811.04534

PM7_Dipole_Debye 32.85442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev -3.731

PM7_COSMO_Area_square_ang 571.09

PM7_COSMO_Volue_cubic_ang 759.9

PM7_Electron_Affinity_ev 3.731

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -7.173

PM7_Electronigativity_ev 7.173

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 7.474132626380012

OPENEYE_Name methyl-[(1~{S})-2-methyl-1-[[(1~{S})-2-methyl-1-[[(1~{S})-2-methyl-1-[methyl-[(1~{S})-2-methyl-1-(2-phenylethylcarbamoyl)propyl]carbamoyl]propyl]carbamoyl]propyl]carbamoyl]propyl]ammonium

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)[NH2+]C)C

Canonical_SMILES C[NH2+][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)/p+1/fC30H52N5O4/h31-34H/q+1

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)/p+1/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:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-1.5981,8.2425,0;-4.1962,7.7425,0;-1.7321,6.7425,0;-2.0981,3.6444,0;-3.4641,4.0104,0;-2.0981,9.1085,0;-3.4641,9.4745,0;-5.4282,5.8764,0;-6.7942,6.2425,0;.2679,7.7425,0;1.2679,6.7425,0;-6.0622,8.9745,0;-3.2321,5.8764,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-2.4641,7.7425,0;-5.0622,7.2425,0;-.7321,6.7425,0;-2.5981,4.5104,0;-2.9641,8.6085,0;-5.9282,6.7425,0;.2679,6.7425,0;0,5.0104,0;-3.3301,7.2425,0;-.7321,7.7425,0;-5.5622,8.1085,0;-2.2321,5.8764,0;-.866,6.5104,0;-1.5981,9.2425,0;-4.1962,8.7425,0;-2.2321,7.6085,0;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;-1.8481,8.6755,0;-2.3481,9.5415,0;-1.6651,9.3585,0;-3.0311,9.7245,0;-3.8971,9.2245,0;-3.7141,9.9075,0;-4.9952,6.1264,0;-5.8612,5.6264,0;-5.1782,5.4434,0;-6.5442,5.8094,0;-7.0442,6.6755,0;-7.2272,5.9925,0;-.2321,7.7425,0;.7679,7.7425,0;.2679,8.2425,0;1.2679,7.2425,0;1.2679,6.2425,0;1.7679,6.7425,0;-6.4952,8.7245,0;-5.6292,9.2245,0;-6.3122,9.4075,0;-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;-2.2141,7.3094,0;-4.8122,6.8094,0;-.7321,6.2425,0;-2.8481,4.9434,0;-3.3971,8.3585,0;-6.1782,7.1755,0;.2679,6.2425,0;.433,5.2604,0;-3.3301,6.7425,0;-.299,7.9925,0;-5.9952,7.8585,0;-5.1292,8.3585,0;

Duplicates ChEBI189279_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p7.sdf

Formula	C₃₀H₅₂N₅O₄
MW	546.77
InChIKey	KTLIZGDBRJCHFU-IMQPFLSONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.65
logP	2.5004
PSA	124.22
MR	158.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.67831
PM7_Total_Energy_ev	-6495.45875
PM7_Electronic_Energy_ev	-71811.04534
PM7_Dipole_Debye	32.85442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	-3.731
PM7_COSMO_Area_square_ang	571.09
PM7_COSMO_Volue_cubic_ang	759.9
PM7_Electron_Affinity_ev	3.731
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-7.173
PM7_Electronigativity_ev	7.173
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	7.474132626380012
OPENEYE_Name	methyl-[(1~{S})-2-methyl-1-[[(1~{S})-2-methyl-1-[[(1~{S})-2-methyl-1-[methyl-[(1~{S})-2-methyl-1-(2-phenylethylcarbamoyl)propyl]carbamoyl]propyl]carbamoyl]propyl]carbamoyl]propyl]ammonium
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)[NH2+]C)C
Canonical_SMILES	C[NH2+][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)/p+1/fC30H52N5O4/h31-34H/q+1
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)/p+1/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:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-1.5981,8.2425,0;-4.1962,7.7425,0;-1.7321,6.7425,0;-2.0981,3.6444,0;-3.4641,4.0104,0;-2.0981,9.1085,0;-3.4641,9.4745,0;-5.4282,5.8764,0;-6.7942,6.2425,0;.2679,7.7425,0;1.2679,6.7425,0;-6.0622,8.9745,0;-3.2321,5.8764,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-2.4641,7.7425,0;-5.0622,7.2425,0;-.7321,6.7425,0;-2.5981,4.5104,0;-2.9641,8.6085,0;-5.9282,6.7425,0;.2679,6.7425,0;0,5.0104,0;-3.3301,7.2425,0;-.7321,7.7425,0;-5.5622,8.1085,0;-2.2321,5.8764,0;-.866,6.5104,0;-1.5981,9.2425,0;-4.1962,8.7425,0;-2.2321,7.6085,0;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;-1.8481,8.6755,0;-2.3481,9.5415,0;-1.6651,9.3585,0;-3.0311,9.7245,0;-3.8971,9.2245,0;-3.7141,9.9075,0;-4.9952,6.1264,0;-5.8612,5.6264,0;-5.1782,5.4434,0;-6.5442,5.8094,0;-7.0442,6.6755,0;-7.2272,5.9925,0;-.2321,7.7425,0;.7679,7.7425,0;.2679,8.2425,0;1.2679,7.2425,0;1.2679,6.2425,0;1.7679,6.7425,0;-6.4952,8.7245,0;-5.6292,9.2245,0;-6.3122,9.4075,0;-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;-2.2141,7.3094,0;-4.8122,6.8094,0;-.7321,6.2425,0;-2.8481,4.9434,0;-3.3971,8.3585,0;-6.1782,7.1755,0;.2679,6.2425,0;.433,5.2604,0;-3.3301,6.7425,0;-.299,7.9925,0;-5.9952,7.8585,0;-5.1292,8.3585,0;
Duplicates	ChEBI189279_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189279_p7.sdf