CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187565_p7 (2529489)

Formula C₂₄H₄₀N₇O₅

MW 506.62

InChIKey PGVPCYDMMKCMDT-FLSJXXMXNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.8

logP -2.2012

PSA 183.55

MR 149.41

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 389.42431

PM7_Total_Energy_ev -6243.50042

PM7_Electronic_Energy_ev -60277.28465

PM7_Dipole_Debye 2.742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.008

PM7_LUMO_Energy_ev -8.593

PM7_COSMO_Area_square_ang 508.7

PM7_COSMO_Volue_cubic_ang 619.23

PM7_Electron_Affinity_ev 8.593

PM7_Ionization_Energy_ev 16.008

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -12.3005

PM7_Electronigativity_ev 12.3005

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 20.404895515846256

OPENEYE_Name [(1~{R})-2-[4-[(1~{R})-3-amino-1-[4-[(1~{R})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]-3-oxo-propyl]piperazin-4-ium-1-yl]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CC[NH+](CC2)C(C(=O)N3CC[NH+](CC3)C(C(=O)N)CO)CC(=O)N)[NH3+]

Canonical_SMILES OC[C@@H]([N@@H+]1CCN(CC1)C(=O)[C@H]([N@@H+]1CCN(CC1)C(=O)[C@@H](Cc1ccccc1)[NH3+])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)/p+3/fC24H40N7O5/h25,28-29H,26-27H2/q+3

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)/p+3/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:76cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s31;/rC:-.2718,-5.4707,0;.7282,-5.4736,0;-.7743,-4.6061,0;1.2309,-4.6031,0;-.2717,-3.7356,0;.7334,-3.7297,0;-.9043,3.6158,0;.8674,-1.4976,0;1.2696,4.1395,0;-5.8833,3.0964,0;;1.7348,0,0;-2.5309,4.2068,0;-2.2264,2.499,0;0,1.0051,0;1.7348,1.0051,0;-3.5204,4.0304,0;-3.2159,2.3225,0;1.2334,-2.8636,0;.5047,3.4953,0;-6.2493,4.4624,0;-.2601,2.851,0;1.7334,-1.9976,0;-5.3833,3.9624,0;-1.8888,3.4403,0;.8674,-.4976,0;.8674,1.5126,0;-3.8678,3.0874,0;1.094,5.124,0;-6.8833,3.0964,0;2.5994,-2.4976,0;-.5641,4.5562,0;.0014,-1.9976,0;2.2099,3.7993,0;-5.3833,2.2303,0;-7.1154,4.9624,0;-.5218,-5.9037,0;.9776,-5.907,0;-1.2743,-4.6068,0;1.7308,-4.6046,0;-.523,-3.3033,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.0979,4.4569,0;-2.7024,4.6765,0;-2.225,1.999,0;-1.7337,2.414,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.5204,4.5304,0;-4.0127,4.1182,0;-3.6475,2.07,0;-3.0431,1.8534,0;1.6664,-3.1136,0;.8004,-2.6136,0;.8269,3.1129,0;.1826,3.8777,0;-6.4993,4.0294,0;-5.9993,4.8954,0;-.6425,2.5289,0;1.9834,-1.5646,0;-5.1333,4.3954,0;.6238,5.2941,0;1.4764,5.4461,0;-7.1333,3.5294,0;-7.1333,2.6633,0;2.3494,-2.9306,0;2.8494,-2.0646,0;-7.5484,4.7124,0;1.1895,1.895,0;-4.1877,2.7031,0;3.0325,-2.7476,0;

Duplicates CHEMBL5187565_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p7.sdf

Formula	C₂₄H₄₀N₇O₅
MW	506.62
InChIKey	PGVPCYDMMKCMDT-FLSJXXMXNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.8
logP	-2.2012
PSA	183.55
MR	149.41
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	389.42431
PM7_Total_Energy_ev	-6243.50042
PM7_Electronic_Energy_ev	-60277.28465
PM7_Dipole_Debye	2.742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.008
PM7_LUMO_Energy_ev	-8.593
PM7_COSMO_Area_square_ang	508.7
PM7_COSMO_Volue_cubic_ang	619.23
PM7_Electron_Affinity_ev	8.593
PM7_Ionization_Energy_ev	16.008
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-12.3005
PM7_Electronigativity_ev	12.3005
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	20.404895515846256
OPENEYE_Name	[(1~{R})-2-[4-[(1~{R})-3-amino-1-[4-[(1~{R})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]-3-oxo-propyl]piperazin-4-ium-1-yl]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CC[NH+](CC2)C(C(=O)N3CC[NH+](CC3)C(C(=O)N)CO)CC(=O)N)[NH3+]
Canonical_SMILES	OC[C@@H]([N@@H+]1CCN(CC1)C(=O)[C@H]([N@@H+]1CCN(CC1)C(=O)[C@@H](Cc1ccccc1)[NH3+])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)/p+3/fC24H40N7O5/h25,28-29H,26-27H2/q+3
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)/p+3/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:76cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s31;/rC:-.2718,-5.4707,0;.7282,-5.4736,0;-.7743,-4.6061,0;1.2309,-4.6031,0;-.2717,-3.7356,0;.7334,-3.7297,0;-.9043,3.6158,0;.8674,-1.4976,0;1.2696,4.1395,0;-5.8833,3.0964,0;;1.7348,0,0;-2.5309,4.2068,0;-2.2264,2.499,0;0,1.0051,0;1.7348,1.0051,0;-3.5204,4.0304,0;-3.2159,2.3225,0;1.2334,-2.8636,0;.5047,3.4953,0;-6.2493,4.4624,0;-.2601,2.851,0;1.7334,-1.9976,0;-5.3833,3.9624,0;-1.8888,3.4403,0;.8674,-.4976,0;.8674,1.5126,0;-3.8678,3.0874,0;1.094,5.124,0;-6.8833,3.0964,0;2.5994,-2.4976,0;-.5641,4.5562,0;.0014,-1.9976,0;2.2099,3.7993,0;-5.3833,2.2303,0;-7.1154,4.9624,0;-.5218,-5.9037,0;.9776,-5.907,0;-1.2743,-4.6068,0;1.7308,-4.6046,0;-.523,-3.3033,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.0979,4.4569,0;-2.7024,4.6765,0;-2.225,1.999,0;-1.7337,2.414,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.5204,4.5304,0;-4.0127,4.1182,0;-3.6475,2.07,0;-3.0431,1.8534,0;1.6664,-3.1136,0;.8004,-2.6136,0;.8269,3.1129,0;.1826,3.8777,0;-6.4993,4.0294,0;-5.9993,4.8954,0;-.6425,2.5289,0;1.9834,-1.5646,0;-5.1333,4.3954,0;.6238,5.2941,0;1.4764,5.4461,0;-7.1333,3.5294,0;-7.1333,2.6633,0;2.3494,-2.9306,0;2.8494,-2.0646,0;-7.5484,4.7124,0;1.1895,1.895,0;-4.1877,2.7031,0;3.0325,-2.7476,0;
Duplicates	CHEMBL5187565_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187565_p7.sdf