CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111968_s0_p0 (13088)

Formula C₃₁H₄₀N₄O₄

MW 532.68

InChIKey PNKULEYXNOVYIS-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 4.729

PSA 116.3

MR 165.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.09232

PM7_Total_Energy_ev -6274.41434

PM7_Electronic_Energy_ev -64211.61448

PM7_Dipole_Debye 9.27324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 550.91

PM7_COSMO_Volue_cubic_ang 679.6

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.9983271407924845

OPENEYE_Name 2-[4-[[8-[(2~{S},3~{R})-2-amino-3-methyl-pentanoyl]-2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCN(CC4)C(=O)C(C(C)CC)N)N=C3CCCC)C(=O)O

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

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)/f/h37H

InChI_3D 1S/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)/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:22,23,24,27,28,29,1,2,3,6,26,7,8,4,5,17,18,19,20,25,31,12,9,10,11,14,30,16,15,13,21,35,32,34,33,38,39,37,36/E:(12,13)(14,15)(16,17)(18,19)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;-3.0048,3.4599,0;-1.1371,2.2305,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-2.5036,2.5946,0;5.1989,-1.6691,0;-1.5012,.8639,0;-2.0024,1.7293,0;2.617,-.8182,0;3.57,.5074,0;;-2.3665,.3627,0;2.2951,1.7639,0;8.4405,1.9216,0;-1.4988,-.8681,0;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;-2.5722,3.7105,0;-3.4375,3.2093,0;-3.2554,3.8926,0;-.8865,1.7978,0;-1.3877,2.6631,0;-.7044,2.4811,0;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;-2.9363,2.344,0;-2.071,2.8452,0;5.4907,-1.2631,0;4.907,-2.0751,0;-1.0685,1.1145,0;-2.4351,1.4787,0;-2.3658,-.1373,0;-2.7999,.6121,0;10.2178,1.6195,0;

Duplicates CHEMBL111968_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p0.sdf

Formula	C₃₁H₄₀N₄O₄
MW	532.68
InChIKey	PNKULEYXNOVYIS-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	4.729
PSA	116.3
MR	165.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.09232
PM7_Total_Energy_ev	-6274.41434
PM7_Electronic_Energy_ev	-64211.61448
PM7_Dipole_Debye	9.27324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	550.91
PM7_COSMO_Volue_cubic_ang	679.6
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.9983271407924845
OPENEYE_Name	2-[4-[[8-[(2~{S},3~{R})-2-amino-3-methyl-pentanoyl]-2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCN(CC4)C(=O)C(C(C)CC)N)N=C3CCCC)C(=O)O
Canonical_SMILES	CCCCC1=N[C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CCN(CC2)C(=O)[C@H]([C@@H](CC)C)N
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)/f/h37H
InChI_3D	1S/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)/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:22,23,24,27,28,29,1,2,3,6,26,7,8,4,5,17,18,19,20,25,31,12,9,10,11,14,30,16,15,13,21,35,32,34,33,38,39,37,36/E:(12,13)(14,15)(16,17)(18,19)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;-3.0048,3.4599,0;-1.1371,2.2305,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-2.5036,2.5946,0;5.1989,-1.6691,0;-1.5012,.8639,0;-2.0024,1.7293,0;2.617,-.8182,0;3.57,.5074,0;;-2.3665,.3627,0;2.2951,1.7639,0;8.4405,1.9216,0;-1.4988,-.8681,0;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;-2.5722,3.7105,0;-3.4375,3.2093,0;-3.2554,3.8926,0;-.8865,1.7978,0;-1.3877,2.6631,0;-.7044,2.4811,0;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;-2.9363,2.344,0;-2.071,2.8452,0;5.4907,-1.2631,0;4.907,-2.0751,0;-1.0685,1.1145,0;-2.4351,1.4787,0;-2.3658,-.1373,0;-2.7999,.6121,0;10.2178,1.6195,0;
Duplicates	CHEMBL111968_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111968_s0_p0.sdf