CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194422_p0 (2537031)

Formula C₃₅H₆₂N₆O₄

MW 630.91

InChIKey BEFLHWKFRZPQGG-WGRCWIKGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 107

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.26

logP 6.9643

PSA 173.64

MR 183.426

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.45858

PM7_Total_Energy_ev -7437.93078

PM7_Electronic_Energy_ev -85262.77299

PM7_Dipole_Debye 5.40966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 693.35

PM7_COSMO_Volue_cubic_ang 868.75

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 2.166644058773424

OPENEYE_Name ~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[[(2-aminoacetyl)-(2-amino-2-oxo-ethyl)amino]methyl]-2-phenyl-ethyl]carbamoyl]pentyl]hexadecanamide

SMILES c1ccc(cc1)CC(CN(C(=O)CN)CC(=O)N)NC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](CN(C(=O)CN)CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCCCCCCCCCC

InChI 1/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/f/h39-40H,38H2

InChI_3D 1S/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/t30-,31-/m0/s1

AuxInfo 1/1/N:11,16,18,20,22,24,26,28,27,25,23,21,19,1,2,3,17,29,30,4,5,31,13,32,12,15,33,14,6,35,34,8,7,9,10,38,37,36,40,39,41,43,42,44,45/E:(15,16)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s11;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;s29;s29;s30;;s10s31;s12s33;s8;s15;s32;s7s34;s10s35;s9s14s33;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.366,6.3764,0;-4,1.2783,0;-3.5,3.8764,0;-.134,4.5104,0;16.366,6.3764,0;0,3.0104,0;2.366,6.3764,0;-3.5,2.1444,0;-4.5,3.8764,0;15.366,6.3764,0;3.366,6.3764,0;14.366,6.3764,0;4.366,6.3764,0;13.366,6.3764,0;5.366,6.3764,0;12.366,6.3764,0;6.366,6.3764,0;11.366,6.3764,0;7.366,6.3764,0;10.366,6.3764,0;8.366,6.3764,0;9.366,6.3764,0;-1.134,6.5104,0;-2.134,6.5104,0;-.134,6.5104,0;-3.134,6.5104,0;-2,3.0104,0;-.134,5.5104,0;-1,3.0104,0;-5,1.2783,0;-5.5,3.8764,0;-4.134,6.5104,0;.866,5.5104,0;-1,4.0104,0;-3,3.0104,0;.866,7.2425,0;-3.5,.4123,0;-3,4.7425,0;.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.366,6.8764,0;16.366,5.8764,0;16.866,6.3764,0;0,3.5104,0;.5,3.0104,0;2.366,6.8764,0;2.366,5.8764,0;-3.933,2.3944,0;-3.067,1.8944,0;-4.5,3.3764,0;-4.5,4.3764,0;15.366,5.8764,0;15.366,6.8764,0;3.366,6.8764,0;3.366,5.8764,0;14.366,5.8764,0;14.366,6.8764,0;4.366,6.8764,0;4.366,5.8764,0;13.366,5.8764,0;13.366,6.8764,0;5.366,6.8764,0;5.366,5.8764,0;12.366,5.8764,0;12.366,6.8764,0;6.366,6.8764,0;6.366,5.8764,0;11.366,5.8764,0;11.366,6.8764,0;7.366,6.8764,0;7.366,5.8764,0;10.366,5.8764,0;10.366,6.8764,0;8.366,6.8764,0;8.366,5.8764,0;9.366,5.8764,0;9.366,6.8764,0;-1.134,6.0104,0;-1.134,7.0104,0;-2.134,7.0104,0;-2.134,6.0104,0;.366,6.5104,0;-.134,7.0104,0;-3.134,7.0104,0;-3.134,6.0104,0;-2,3.5104,0;-2,2.5104,0;-.634,5.5104,0;-1,2.5104,0;-5.25,1.7114,0;-5.25,.8453,0;-5.75,4.3094,0;-5.75,3.4434,0;-4.384,6.9434,0;-4.384,6.0774,0;1.116,5.0774,0;-1.433,4.2604,0;

Duplicates CHEMBL5194422_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p0.sdf

Formula	C₃₅H₆₂N₆O₄
MW	630.91
InChIKey	BEFLHWKFRZPQGG-WGRCWIKGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	107
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.26
logP	6.9643
PSA	173.64
MR	183.426
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.45858
PM7_Total_Energy_ev	-7437.93078
PM7_Electronic_Energy_ev	-85262.77299
PM7_Dipole_Debye	5.40966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	693.35
PM7_COSMO_Volue_cubic_ang	868.75
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	2.166644058773424
OPENEYE_Name	~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[[(2-aminoacetyl)-(2-amino-2-oxo-ethyl)amino]methyl]-2-phenyl-ethyl]carbamoyl]pentyl]hexadecanamide
SMILES	c1ccc(cc1)CC(CN(C(=O)CN)CC(=O)N)NC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](CN(C(=O)CN)CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChI	1/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/f/h39-40H,38H2
InChI_3D	1S/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/t30-,31-/m0/s1
AuxInfo	1/1/N:11,16,18,20,22,24,26,28,27,25,23,21,19,1,2,3,17,29,30,4,5,31,13,32,12,15,33,14,6,35,34,8,7,9,10,38,37,36,40,39,41,43,42,44,45/E:(15,16)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s11;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;s29;s29;s30;;s10s31;s12s33;s8;s15;s32;s7s34;s10s35;s9s14s33;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.366,6.3764,0;-4,1.2783,0;-3.5,3.8764,0;-.134,4.5104,0;16.366,6.3764,0;0,3.0104,0;2.366,6.3764,0;-3.5,2.1444,0;-4.5,3.8764,0;15.366,6.3764,0;3.366,6.3764,0;14.366,6.3764,0;4.366,6.3764,0;13.366,6.3764,0;5.366,6.3764,0;12.366,6.3764,0;6.366,6.3764,0;11.366,6.3764,0;7.366,6.3764,0;10.366,6.3764,0;8.366,6.3764,0;9.366,6.3764,0;-1.134,6.5104,0;-2.134,6.5104,0;-.134,6.5104,0;-3.134,6.5104,0;-2,3.0104,0;-.134,5.5104,0;-1,3.0104,0;-5,1.2783,0;-5.5,3.8764,0;-4.134,6.5104,0;.866,5.5104,0;-1,4.0104,0;-3,3.0104,0;.866,7.2425,0;-3.5,.4123,0;-3,4.7425,0;.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.366,6.8764,0;16.366,5.8764,0;16.866,6.3764,0;0,3.5104,0;.5,3.0104,0;2.366,6.8764,0;2.366,5.8764,0;-3.933,2.3944,0;-3.067,1.8944,0;-4.5,3.3764,0;-4.5,4.3764,0;15.366,5.8764,0;15.366,6.8764,0;3.366,6.8764,0;3.366,5.8764,0;14.366,5.8764,0;14.366,6.8764,0;4.366,6.8764,0;4.366,5.8764,0;13.366,5.8764,0;13.366,6.8764,0;5.366,6.8764,0;5.366,5.8764,0;12.366,5.8764,0;12.366,6.8764,0;6.366,6.8764,0;6.366,5.8764,0;11.366,5.8764,0;11.366,6.8764,0;7.366,6.8764,0;7.366,5.8764,0;10.366,5.8764,0;10.366,6.8764,0;8.366,6.8764,0;8.366,5.8764,0;9.366,5.8764,0;9.366,6.8764,0;-1.134,6.0104,0;-1.134,7.0104,0;-2.134,7.0104,0;-2.134,6.0104,0;.366,6.5104,0;-.134,7.0104,0;-3.134,7.0104,0;-3.134,6.0104,0;-2,3.5104,0;-2,2.5104,0;-.634,5.5104,0;-1,2.5104,0;-5.25,1.7114,0;-5.25,.8453,0;-5.75,4.3094,0;-5.75,3.4434,0;-4.384,6.9434,0;-4.384,6.0774,0;1.116,5.0774,0;-1.433,4.2604,0;
Duplicates	CHEMBL5194422_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p0.sdf