CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187565_p0 (2529488)

Formula C₂₄H₃₇N₇O₅

MW 503.6

InChIKey PGVPCYDMMKCMDT-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.8

logP -1.2125

PSA 179.53

MR 146.227

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.81711

PM7_Total_Energy_ev -6228.13921

PM7_Electronic_Energy_ev -59197.27771

PM7_Dipole_Debye 6.29162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 502.34

PM7_COSMO_Volue_cubic_ang 615.4

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 2.4627826086956524

OPENEYE_Name (3~{R})-4-[4-[(1~{R})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]piperazin-1-yl]-3-[4-[(2~{R})-2-amino-3-phenyl-propanoyl]piperazin-1-yl]-4-oxo-butanamide

SMILES c1ccc(cc1)CC(C(=O)N2CCN(CC2)C(C(=O)N3CCN(CC3)C(C(=O)N)CO)CC(=O)N)N

Canonical_SMILES OC[C@@H](N1CCN(CC1)C(=O)[C@H](N1CCN(CC1)C(=O)[C@@H](Cc1ccccc1)N)CC(=O)N)C(=O)N

InChI 1/C24H37N7O5/c25-18(14-17-4-2-1-3-5-17)23(35)30-10-6-28(7-11-30)19(15-21(26)33)24(36)31-12-8-29(9-13-31)20(16-32)22(27)34/h1-5,18-20,32H,6-16,25H2,(H2,26,33)(H2,27,34)/f/h26-27H2

InChI_3D 1S/C24H37N7O5/c25-18(14-17-4-2-1-3-5-17)23(35)30-10-6-28(7-11-30)19(15-21(26)33)24(36)31-12-8-29(9-13-31)20(16-32)22(27)34/h1-5,18-20,32H,6-16,25H2,(H2,26,33)(H2,27,34)/t18-,19-,20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,15,16,17,18,11,12,13,14,19,20,21,6,23,22,24,9,10,8,7,31,29,30,27,28,26,25,36,34,35,33,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s11;s12;s13;s14;s6;s9;;s7s20;s8s19;s10s21;s7s13s14;s8s11s12;s15s16s22;s17s18s24;s9;s10;s23;d7;d8;d9;d10;s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s29;s30;s30;s31;s31;s36;/rC:5.2065,-4.0028,0;5.2094,-3.0028,0;4.3419,-4.5053,0;4.3389,-2.5002,0;3.4714,-4.0027,0;3.4655,-2.9976,0;.8674,4.2626,0;.8674,-1.4976,0;2.8674,3.2626,0;-4.1211,7.1427,0;;1.7348,0,0;.0041,5.7626,0;-.8633,4.2602,0;0,1.0051,0;1.7348,1.0051,0;-.8663,6.2651,0;-1.7337,4.7628,0;2.5994,-2.4976,0;1.8674,3.2626,0;-3.7551,5.7767,0;.8674,3.2626,0;1.7334,-1.9976,0;-3.2551,6.6427,0;.0014,4.7626,0;.8674,-.4976,0;.8674,1.5126,0;-1.7395,5.7677,0;3.3674,4.1286,0;-4.1211,8.1427,0;1.2334,-2.8636,0;1.7334,4.7626,0;.0014,-1.9976,0;3.3674,2.3966,0;-4.9871,6.6427,0;-4.2551,4.9106,0;5.6395,-4.2528,0;5.6428,-2.7534,0;4.3427,-5.0053,0;4.3404,-2.0002,0;3.0391,-4.254,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;.4964,5.6749,0;.1756,6.2323,0;-1.1843,3.8769,0;-.5412,3.8778,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5442,6.6475,0;-1.1862,6.6494,0;-2.2264,4.8477,0;-1.9038,4.2926,0;2.8494,-2.0646,0;2.3494,-2.9306,0;1.8674,2.7626,0;1.8674,3.7626,0;-4.1881,6.0267,0;-3.322,5.5267,0;.3674,3.2626,0;1.9834,-1.5646,0;-3.0051,7.0757,0;3.1174,4.5616,0;3.8674,4.1286,0;-3.6881,8.3927,0;-4.5541,8.3927,0;.7334,-2.8636,0;1.4834,-3.2966,0;-4.7551,4.9106,0;

Duplicates CHEMBL5187565_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p0.sdf

Formula	C₂₄H₃₇N₇O₅
MW	503.6
InChIKey	PGVPCYDMMKCMDT-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.8
logP	-1.2125
PSA	179.53
MR	146.227
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.81711
PM7_Total_Energy_ev	-6228.13921
PM7_Electronic_Energy_ev	-59197.27771
PM7_Dipole_Debye	6.29162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	502.34
PM7_COSMO_Volue_cubic_ang	615.4
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	2.4627826086956524
OPENEYE_Name	(3~{R})-4-[4-[(1~{R})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]piperazin-1-yl]-3-[4-[(2~{R})-2-amino-3-phenyl-propanoyl]piperazin-1-yl]-4-oxo-butanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCN(CC2)C(C(=O)N3CCN(CC3)C(C(=O)N)CO)CC(=O)N)N
Canonical_SMILES	OC[C@@H](N1CCN(CC1)C(=O)[C@H](N1CCN(CC1)C(=O)[C@@H](Cc1ccccc1)N)CC(=O)N)C(=O)N
InChI	1/C24H37N7O5/c25-18(14-17-4-2-1-3-5-17)23(35)30-10-6-28(7-11-30)19(15-21(26)33)24(36)31-12-8-29(9-13-31)20(16-32)22(27)34/h1-5,18-20,32H,6-16,25H2,(H2,26,33)(H2,27,34)/f/h26-27H2
InChI_3D	1S/C24H37N7O5/c25-18(14-17-4-2-1-3-5-17)23(35)30-10-6-28(7-11-30)19(15-21(26)33)24(36)31-12-8-29(9-13-31)20(16-32)22(27)34/h1-5,18-20,32H,6-16,25H2,(H2,26,33)(H2,27,34)/t18-,19-,20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,15,16,17,18,11,12,13,14,19,20,21,6,23,22,24,9,10,8,7,31,29,30,27,28,26,25,36,34,35,33,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s11;s12;s13;s14;s6;s9;;s7s20;s8s19;s10s21;s7s13s14;s8s11s12;s15s16s22;s17s18s24;s9;s10;s23;d7;d8;d9;d10;s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s29;s30;s30;s31;s31;s36;/rC:5.2065,-4.0028,0;5.2094,-3.0028,0;4.3419,-4.5053,0;4.3389,-2.5002,0;3.4714,-4.0027,0;3.4655,-2.9976,0;.8674,4.2626,0;.8674,-1.4976,0;2.8674,3.2626,0;-4.1211,7.1427,0;;1.7348,0,0;.0041,5.7626,0;-.8633,4.2602,0;0,1.0051,0;1.7348,1.0051,0;-.8663,6.2651,0;-1.7337,4.7628,0;2.5994,-2.4976,0;1.8674,3.2626,0;-3.7551,5.7767,0;.8674,3.2626,0;1.7334,-1.9976,0;-3.2551,6.6427,0;.0014,4.7626,0;.8674,-.4976,0;.8674,1.5126,0;-1.7395,5.7677,0;3.3674,4.1286,0;-4.1211,8.1427,0;1.2334,-2.8636,0;1.7334,4.7626,0;.0014,-1.9976,0;3.3674,2.3966,0;-4.9871,6.6427,0;-4.2551,4.9106,0;5.6395,-4.2528,0;5.6428,-2.7534,0;4.3427,-5.0053,0;4.3404,-2.0002,0;3.0391,-4.254,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;.4964,5.6749,0;.1756,6.2323,0;-1.1843,3.8769,0;-.5412,3.8778,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5442,6.6475,0;-1.1862,6.6494,0;-2.2264,4.8477,0;-1.9038,4.2926,0;2.8494,-2.0646,0;2.3494,-2.9306,0;1.8674,2.7626,0;1.8674,3.7626,0;-4.1881,6.0267,0;-3.322,5.5267,0;.3674,3.2626,0;1.9834,-1.5646,0;-3.0051,7.0757,0;3.1174,4.5616,0;3.8674,4.1286,0;-3.6881,8.3927,0;-4.5541,8.3927,0;.7334,-2.8636,0;1.4834,-3.2966,0;-4.7551,4.9106,0;
Duplicates	CHEMBL5187565_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p0.sdf