CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110974_s0_p0 (11885)

Formula C₃₁H₄₁N₇O₄

MW 575.71

InChIKey ZRTZOFLISQZDAV-UXCRDHMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.86

logP 4.1371

PSA 180.7

MR 174.173

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.88615

PM7_Total_Energy_ev -6845.68737

PM7_Electronic_Energy_ev -69583.09254

PM7_Dipole_Debye 5.82249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 595.36

PM7_COSMO_Volue_cubic_ang 717.01

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.820789378705852

OPENEYE_Name 2-[4-[[8-[(2~{S})-2-amino-5-guanidino-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(CCCN=C(N)N)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](CCCN=C(N)N)N

InChI 1/C31H41N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25H,2-3,6,9-10,15-20,32H2,1H3,(H,40,41)(H4,33,34,35)/f/h40H,33-34H2

InChI_3D 1S/C31H41N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25H,2-3,6,9-10,15-20,32H2,1H3,(H,40,41)(H4,33,34,35)/t25-/m0/s1

AuxInfo 1/1/N:23,26,27,1,2,28,3,6,29,25,7,8,4,5,18,19,30,20,21,24,12,9,10,11,31,14,16,15,13,17,22,38,36,37,33,32,35,34,41,40,42,39/E:(11,12)(13,14)(15,16)(18,19)(33,34)(40,41)/F:23,26,27,1,2,28,3,6,29,25,7,8,4,5,18,19,30,20,21,24,12,9,10,11,31,14,16,15,13,17,22,38,36,37,33,32,35,34,41,42,40,39/E:(11,12)(13,14)(15,16)(18,19)(33,34)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s11;;;;;s18;s19;s13s18s19;;s12;s14;s23;s25s26;;s28;s28;s16s29;d14s22;d17s30;s13s14s24;s16s20s21;s17;s17;s31;d13;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s36;s37;s37;s38;s38;s42;/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;-3.0073,5.192,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;5.1989,-1.6691,0;-2.5036,2.5946,0;-2.0024,1.7293,0;-3.0048,3.4599,0;-1.5012,.8639,0;2.617,-.8182,0;-3.506,4.3252,0;3.57,.5074,0;;-3.5085,6.0573,0;-2.0073,5.1934,0;-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;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;5.4907,-1.2631,0;4.907,-2.0751,0;-2.9363,2.344,0;-2.071,2.8452,0;-1.5698,1.9799,0;-2.4351,1.4787,0;-3.4375,3.2093,0;-2.5722,3.7105,0;-1.0685,1.1145,0;-4.0085,6.0566,0;-3.2591,6.4906,0;-1.7566,4.7607,0;-1.7579,5.6267,0;-2.3658,-.1373,0;-2.7999,.6121,0;10.2178,1.6195,0;

Duplicates CHEMBL110974_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p0.sdf

Formula	C₃₁H₄₁N₇O₄
MW	575.71
InChIKey	ZRTZOFLISQZDAV-UXCRDHMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.86
logP	4.1371
PSA	180.7
MR	174.173
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.88615
PM7_Total_Energy_ev	-6845.68737
PM7_Electronic_Energy_ev	-69583.09254
PM7_Dipole_Debye	5.82249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	595.36
PM7_COSMO_Volue_cubic_ang	717.01
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.820789378705852
OPENEYE_Name	2-[4-[[8-[(2~{S})-2-amino-5-guanidino-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(CCCN=C(N)N)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](CCCN=C(N)N)N
InChI	1/C31H41N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25H,2-3,6,9-10,15-20,32H2,1H3,(H,40,41)(H4,33,34,35)/f/h40H,33-34H2
InChI_3D	1S/C31H41N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25H,2-3,6,9-10,15-20,32H2,1H3,(H,40,41)(H4,33,34,35)/t25-/m0/s1
AuxInfo	1/1/N:23,26,27,1,2,28,3,6,29,25,7,8,4,5,18,19,30,20,21,24,12,9,10,11,31,14,16,15,13,17,22,38,36,37,33,32,35,34,41,40,42,39/E:(11,12)(13,14)(15,16)(18,19)(33,34)(40,41)/F:23,26,27,1,2,28,3,6,29,25,7,8,4,5,18,19,30,20,21,24,12,9,10,11,31,14,16,15,13,17,22,38,36,37,33,32,35,34,41,42,40,39/E:(11,12)(13,14)(15,16)(18,19)(33,34)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s11;;;;;s18;s19;s13s18s19;;s12;s14;s23;s25s26;;s28;s28;s16s29;d14s22;d17s30;s13s14s24;s16s20s21;s17;s17;s31;d13;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s36;s37;s37;s38;s38;s42;/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;-3.0073,5.192,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;5.1989,-1.6691,0;-2.5036,2.5946,0;-2.0024,1.7293,0;-3.0048,3.4599,0;-1.5012,.8639,0;2.617,-.8182,0;-3.506,4.3252,0;3.57,.5074,0;;-3.5085,6.0573,0;-2.0073,5.1934,0;-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;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;5.4907,-1.2631,0;4.907,-2.0751,0;-2.9363,2.344,0;-2.071,2.8452,0;-1.5698,1.9799,0;-2.4351,1.4787,0;-3.4375,3.2093,0;-2.5722,3.7105,0;-1.0685,1.1145,0;-4.0085,6.0566,0;-3.2591,6.4906,0;-1.7566,4.7607,0;-1.7579,5.6267,0;-2.3658,-.1373,0;-2.7999,.6121,0;10.2178,1.6195,0;
Duplicates	CHEMBL110974_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p0.sdf