CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190844_s0_p7 (2533102)

Formula C₂₆H₃₁N₆O₆

MW 523.57

InChIKey KDXSNTRMMVKZHK-NCCYIVQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.71

logP 4.6747

PSA 190.06

MR 144.37

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.46116

PM7_Total_Energy_ev -6495.00643

PM7_Electronic_Energy_ev -56387.88462

PM7_Dipole_Debye 29.96839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 554.27

PM7_COSMO_Volue_cubic_ang 607.69

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 6.009

PM7_Global_Hardness_ev 3.0045

PM7_Global_Softness_ev 0.3328340822100183

PM7_Chemical_Potential_ev -7.1345

PM7_Electronigativity_ev 7.1345

PM7_Back_Donation_Energy_ev -0.751125

PM7_Electrophilicity_ev 8.470808828424031

OPENEYE_Name [amino-[[(4~{S})-5-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)amino]-4-[(4-methoxyphenyl)carbamoylamino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)Nc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)N[C@H](C(=O)Nc1ccc2c(c1)c(O)cc(c2)C(=O)OC)CCCNC(=[NH2])N

InChI 1/C26H30N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,33H,3-4,11H2,1-2H3,(H,30,34)(H4,27,28,29)(H2,31,32,36)/p+1/fC26H31N6O6/h29-32H,27-28H2/q+1

InChI_3D 1S/C26H31N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,29,33H,3-4,11,27-28H2,1-2H3,(H,30,34)(H2,31,32,36)/t21-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,25,7,9,8,10,12,13,14,15,11,26,16,18,17,19,20,27,28,31,29,30,32,36,34,33,35,37,38/E:(7,8)(9,10)(27,28)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s8s10;s7d9;s3d4;s2d8;s5d6;s9d11;s12;;;;;;;s23;s23;s18s24;d19;s19;s14s18;s13s20;s19s25;s20s26;d17;d18;d20;s16;s15s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s31;s32;s36;s27;/rC:2.6038,-.4989,0;3.4748,.0022,0;8.352,2.9809,0;9.8548,2.1138,0;8.8544,3.8515,0;10.3572,2.9844,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;8.8548,2.1164,0;3.4735,1.0079,0;9.8595,3.8577,0;.8679,1.5135,0;-.8653,-.5012,0;5.855,1.3835,0;6.7225,-4.1162,0;7.355,1.25,0;9.859,5.5898,0;-1.7292,-2.0025,0;5.8558,-1.6165,0;5.8555,-.6165,0;5.856,-2.6165,0;5.8552,.3835,0;7.5884,-3.616,0;6.7227,-5.1162,0;4.9888,1.8833,0;8.355,1.2502,0;5.8563,-3.6165,0;6.8552,.3838,0;-1.732,-.0025,0;6.7209,1.8838,0;6.8548,2.1159,0;.8679,2.5135,0;10.3593,4.7239,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;7.852,2.98,0;10.1043,1.6805,0;8.603,4.2837,0;10.8572,2.9831,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;9.4261,5.3397,0;10.292,5.8399,0;9.6089,6.0227,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;6.3558,-1.6163,0;5.3558,-1.6166,0;5.3555,-.6166,0;6.3555,-.6163,0;6.356,-2.6163,0;5.356,-2.6166,0;5.3552,.3834,0;7.5882,-3.116,0;7.1558,-5.3661,0;6.2898,-5.3663,0;4.9887,2.3833,0;8.6051,.8173,0;5.4234,-3.8666,0;7.1054,-.0491,0;.4349,2.7635,0;8.0214,-3.8659,0;

Duplicates CHEMBL5190844_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p7.sdf

Formula	C₂₆H₃₁N₆O₆
MW	523.57
InChIKey	KDXSNTRMMVKZHK-NCCYIVQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.71
logP	4.6747
PSA	190.06
MR	144.37
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.46116
PM7_Total_Energy_ev	-6495.00643
PM7_Electronic_Energy_ev	-56387.88462
PM7_Dipole_Debye	29.96839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	554.27
PM7_COSMO_Volue_cubic_ang	607.69
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	6.009
PM7_Global_Hardness_ev	3.0045
PM7_Global_Softness_ev	0.3328340822100183
PM7_Chemical_Potential_ev	-7.1345
PM7_Electronigativity_ev	7.1345
PM7_Back_Donation_Energy_ev	-0.751125
PM7_Electrophilicity_ev	8.470808828424031
OPENEYE_Name	[amino-[[(4~{S})-5-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)amino]-4-[(4-methoxyphenyl)carbamoylamino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)Nc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)N[C@H](C(=O)Nc1ccc2c(c1)c(O)cc(c2)C(=O)OC)CCCNC(=[NH2])N
InChI	1/C26H30N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,33H,3-4,11H2,1-2H3,(H,30,34)(H4,27,28,29)(H2,31,32,36)/p+1/fC26H31N6O6/h29-32H,27-28H2/q+1
InChI_3D	1S/C26H31N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,29,33H,3-4,11,27-28H2,1-2H3,(H,30,34)(H2,31,32,36)/t21-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,25,7,9,8,10,12,13,14,15,11,26,16,18,17,19,20,27,28,31,29,30,32,36,34,33,35,37,38/E:(7,8)(9,10)(27,28)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s8s10;s7d9;s3d4;s2d8;s5d6;s9d11;s12;;;;;;;s23;s23;s18s24;d19;s19;s14s18;s13s20;s19s25;s20s26;d17;d18;d20;s16;s15s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s31;s32;s36;s27;/rC:2.6038,-.4989,0;3.4748,.0022,0;8.352,2.9809,0;9.8548,2.1138,0;8.8544,3.8515,0;10.3572,2.9844,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;8.8548,2.1164,0;3.4735,1.0079,0;9.8595,3.8577,0;.8679,1.5135,0;-.8653,-.5012,0;5.855,1.3835,0;6.7225,-4.1162,0;7.355,1.25,0;9.859,5.5898,0;-1.7292,-2.0025,0;5.8558,-1.6165,0;5.8555,-.6165,0;5.856,-2.6165,0;5.8552,.3835,0;7.5884,-3.616,0;6.7227,-5.1162,0;4.9888,1.8833,0;8.355,1.2502,0;5.8563,-3.6165,0;6.8552,.3838,0;-1.732,-.0025,0;6.7209,1.8838,0;6.8548,2.1159,0;.8679,2.5135,0;10.3593,4.7239,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;7.852,2.98,0;10.1043,1.6805,0;8.603,4.2837,0;10.8572,2.9831,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;9.4261,5.3397,0;10.292,5.8399,0;9.6089,6.0227,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;6.3558,-1.6163,0;5.3558,-1.6166,0;5.3555,-.6166,0;6.3555,-.6163,0;6.356,-2.6163,0;5.356,-2.6166,0;5.3552,.3834,0;7.5882,-3.116,0;7.1558,-5.3661,0;6.2898,-5.3663,0;4.9887,2.3833,0;8.6051,.8173,0;5.4234,-3.8666,0;7.1054,-.0491,0;.4349,2.7635,0;8.0214,-3.8659,0;
Duplicates	CHEMBL5190844_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p7.sdf