CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111968_s0_p7 (13089)

Formula C₃₁H₄₁N₄O₄

MW 533.69

InChIKey PNKULEYXNOVYIS-QZFLECLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 3.5261

PSA 129.41

MR 167.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.57481

PM7_Total_Energy_ev -6281.30433

PM7_Electronic_Energy_ev -69971.87135

PM7_Dipole_Debye 11.656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.302

PM7_LUMO_Energy_ev -4.42

PM7_COSMO_Area_square_ang 497.74

PM7_COSMO_Volue_cubic_ang 672.58

PM7_Electron_Affinity_ev 4.42

PM7_Ionization_Energy_ev 11.302

PM7_Energy_Gap_ev 6.882

PM7_Global_Hardness_ev 3.441

PM7_Global_Softness_ev 0.2906131938390003

PM7_Chemical_Potential_ev -7.861

PM7_Electronigativity_ev 7.861

PM7_Back_Donation_Energy_ev -0.86025

PM7_Electrophilicity_ev 8.979267800058123

OPENEYE_Name 2-[4-[[8-[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]-2-butyl-4-oxo-3,8-diaza-1-azoniaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoate

SMILES c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCN(CC4)C(=O)C(C(C)CC)[NH3+])[NH+]=C3CCCC)C(=O)[O-]

Canonical_SMILES CCCCC1=[NH][C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CCN(CC2)C(=O)[C@H]([C@@H](CC)C)[NH3+]

InChI 1/C31H40N4O4/c1-4-6-11-26-33-31(16-18-34(19-17-31)28(36)27(32)21(3)5-2)30(39)35(26)20-22-12-14-23(15-13-22)24-9-7-8-10-25(24)29(37)38/h7-10,12-15,21,27H,4-6,11,16-20,32H2,1-3H3,(H,37,38)/p+1/fC31H41N4O4/h32-33H/q+1

InChI_3D 1S/C31H41N4O4/c1-4-6-11-26-33-31(16-18-34(19-17-31)28(36)27(32)21(3)5-2)30(39)35(26)20-22-12-14-23(15-13-22)24-9-7-8-10-25(24)29(37)38/h7-10,12-15,21,27,33H,4-6,11,16-20,32H2,1-3H3,(H,37,38)/p+1/t21-,27+/m1/s1

AuxInfo 1/1/N:22,23,24,27,28,29,1,2,3,6,26,7,8,4,5,17,18,19,20,25,31,12,9,10,11,14,30,16,15,13,21,35,32,34,33,38,37,39,36/E:(12,13)(14,15)(16,17)(18,19)(37,38)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s11;;;;s17;s18;s13s17s18;;;;s12;s14;s22;s23;s26s27;s16;s24s28s30;d14s21;s13s14s25;s16s19s20;s30;d13;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s35;s32;s35;/rC:8.9064,5.5071,0;9.8243,5.1103,0;8.1003,4.9153,0;6.9151,1.8871,0;5.8883,3.2856,0;9.9373,4.1115,0;6.1048,1.2922,0;5.078,2.6908,0;6.8027,2.8808,0;8.2133,3.9165,0;9.1324,3.5095,0;5.1822,1.691,0;2.6088,.8144,0;3.575,-.5016,0;9.2448,2.5158,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;-4.099,.6283,0;-2.8643,-1.2361,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-3.2322,.1295,0;5.1989,-1.6691,0;-1.4988,-.8681,0;-2.3655,-.3693,0;2.617,-.8182,0;3.57,.5074,0;;-.6321,-1.3669,0;2.2951,1.7639,0;8.4405,1.9216,0;-1.5012,.8639,0;10.1616,2.1163,0;8.8502,6.004,0;10.2261,5.408,0;7.6423,5.1157,0;7.3731,1.6867,0;5.8343,3.7827,0;10.3963,3.9131,0;6.161,.7954,0;4.6208,2.8932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;7.1146,-2.4306,0;6.5309,-3.2425,0;7.2287,-3.1284,0;-4.3484,.1949,0;-3.8496,1.0616,0;-4.5323,.8776,0;-3.2977,-.9867,0;-2.4309,-1.4854,0;-3.1137,-1.6694,0;4.672,.6962,0;4.0802,1.5022,0;4.6788,-.6794,0;4.0951,-1.4913,0;5.7189,-2.6588,0;6.3027,-1.8469,0;-2.9828,.5628,0;-3.4816,-.3039,0;5.4907,-1.2631,0;4.907,-2.0751,0;-1.7482,-1.3015,0;-2.1161,.064,0;-.8815,-1.8003,0;-.3827,-.9335,0;2.4649,-1.2945,0;-.1987,-1.6163,0;

Duplicates CHEMBL111968_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p7.sdf

Formula	C₃₁H₄₁N₄O₄
MW	533.69
InChIKey	PNKULEYXNOVYIS-QZFLECLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	3.5261
PSA	129.41
MR	167.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.57481
PM7_Total_Energy_ev	-6281.30433
PM7_Electronic_Energy_ev	-69971.87135
PM7_Dipole_Debye	11.656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.302
PM7_LUMO_Energy_ev	-4.42
PM7_COSMO_Area_square_ang	497.74
PM7_COSMO_Volue_cubic_ang	672.58
PM7_Electron_Affinity_ev	4.42
PM7_Ionization_Energy_ev	11.302
PM7_Energy_Gap_ev	6.882
PM7_Global_Hardness_ev	3.441
PM7_Global_Softness_ev	0.2906131938390003
PM7_Chemical_Potential_ev	-7.861
PM7_Electronigativity_ev	7.861
PM7_Back_Donation_Energy_ev	-0.86025
PM7_Electrophilicity_ev	8.979267800058123
OPENEYE_Name	2-[4-[[8-[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]-2-butyl-4-oxo-3,8-diaza-1-azoniaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoate
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCN(CC4)C(=O)C(C(C)CC)[NH3+])[NH+]=C3CCCC)C(=O)[O-]
Canonical_SMILES	CCCCC1=[NH][C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CCN(CC2)C(=O)[C@H]([C@@H](CC)C)[NH3+]
InChI	1/C31H40N4O4/c1-4-6-11-26-33-31(16-18-34(19-17-31)28(36)27(32)21(3)5-2)30(39)35(26)20-22-12-14-23(15-13-22)24-9-7-8-10-25(24)29(37)38/h7-10,12-15,21,27H,4-6,11,16-20,32H2,1-3H3,(H,37,38)/p+1/fC31H41N4O4/h32-33H/q+1
InChI_3D	1S/C31H41N4O4/c1-4-6-11-26-33-31(16-18-34(19-17-31)28(36)27(32)21(3)5-2)30(39)35(26)20-22-12-14-23(15-13-22)24-9-7-8-10-25(24)29(37)38/h7-10,12-15,21,27,33H,4-6,11,16-20,32H2,1-3H3,(H,37,38)/p+1/t21-,27+/m1/s1
AuxInfo	1/1/N:22,23,24,27,28,29,1,2,3,6,26,7,8,4,5,17,18,19,20,25,31,12,9,10,11,14,30,16,15,13,21,35,32,34,33,38,37,39,36/E:(12,13)(14,15)(16,17)(18,19)(37,38)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s11;;;;s17;s18;s13s17s18;;;;s12;s14;s22;s23;s26s27;s16;s24s28s30;d14s21;s13s14s25;s16s19s20;s30;d13;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s35;s32;s35;/rC:8.9064,5.5071,0;9.8243,5.1103,0;8.1003,4.9153,0;6.9151,1.8871,0;5.8883,3.2856,0;9.9373,4.1115,0;6.1048,1.2922,0;5.078,2.6908,0;6.8027,2.8808,0;8.2133,3.9165,0;9.1324,3.5095,0;5.1822,1.691,0;2.6088,.8144,0;3.575,-.5016,0;9.2448,2.5158,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;-4.099,.6283,0;-2.8643,-1.2361,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-3.2322,.1295,0;5.1989,-1.6691,0;-1.4988,-.8681,0;-2.3655,-.3693,0;2.617,-.8182,0;3.57,.5074,0;;-.6321,-1.3669,0;2.2951,1.7639,0;8.4405,1.9216,0;-1.5012,.8639,0;10.1616,2.1163,0;8.8502,6.004,0;10.2261,5.408,0;7.6423,5.1157,0;7.3731,1.6867,0;5.8343,3.7827,0;10.3963,3.9131,0;6.161,.7954,0;4.6208,2.8932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;7.1146,-2.4306,0;6.5309,-3.2425,0;7.2287,-3.1284,0;-4.3484,.1949,0;-3.8496,1.0616,0;-4.5323,.8776,0;-3.2977,-.9867,0;-2.4309,-1.4854,0;-3.1137,-1.6694,0;4.672,.6962,0;4.0802,1.5022,0;4.6788,-.6794,0;4.0951,-1.4913,0;5.7189,-2.6588,0;6.3027,-1.8469,0;-2.9828,.5628,0;-3.4816,-.3039,0;5.4907,-1.2631,0;4.907,-2.0751,0;-1.7482,-1.3015,0;-2.1161,.064,0;-.8815,-1.8003,0;-.3827,-.9335,0;2.4649,-1.2945,0;-.1987,-1.6163,0;
Duplicates	CHEMBL111968_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p7.sdf