CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102391_p0_t1 (2542)

Formula C₃₅H₄₆N₁₁O₅

MW 700.82

InChIKey KFJXIWLXGNVXSU-YNTPWRPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.82

logP 3.6857

PSA 279.85

MR 191.08

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.02774

PM7_Total_Energy_ev -8440.92889

PM7_Electronic_Energy_ev -105550.99005

PM7_Dipole_Debye 10.95241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev -2.344

PM7_COSMO_Area_square_ang 591.71

PM7_COSMO_Volue_cubic_ang 867.51

PM7_Electron_Affinity_ev 2.344

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -6.2315

PM7_Electronigativity_ev 6.2315

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 4.994417009646302

OPENEYE_Name [(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-phenyl-butanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c[nH]c3c2cccc3)CCC[NH+]=C(N)N)NC(=O)C(Cc4cnc[nH]4)NC(=O)C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C)CCc1ccccc1)N

InChI 1/C35H45N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,41H,7,12-17H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,37,38,40)/p+1/fC35H46N11O5/h40,42-46H,36-38H2/q+1

InChI_3D 1S/C35H46N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,40-41H,7,12-17,37-38H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)/t27-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:24,1,3,4,2,5,29,7,8,6,9,30,25,28,31,26,27,11,10,12,18,14,15,17,13,16,35,34,32,33,19,22,21,20,23,39,40,41,36,46,37,38,42,45,44,43,47,48,51,50,49/E:(3,4)(8,9)(37,38)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d7s8;d11s13;d9s13;d10;;;;;;;s18;s14;s15;s17;s25;;s29;s29;s19s26;s20s27;s21s28;s22s30;s10d12;s11s16;s12s17;s19;s23;s23;s18s33;s22s32;s20s34;s21s35;d23s31;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;/rC:7.2015,-7.3683,0;;6.5344,-8.1133,0;6.8952,-6.4163,0;0,1.0058,0;.868,-.4978,0;5.5512,-7.9043,0;5.912,-6.2072,0;.868,1.5138,0;-1.4266,-7.2608,0;3.2858,.5023,0;-2.6335,-8.3442,0;1.736,-.0012,0;5.235,-6.9502,0;2.6938,-.3125,0;1.736,1.0058,0;-1.0227,-8.1756,0;2.2207,-9.7506,0;4.2628,-1.9057,0;1.1416,-7.6134,0;2.5086,-5.3482,0;2.9515,-3.9088,0;-2.6083,-3.6121,0;3.1989,-9.9585,0;4.2569,-6.7422,0;3.0028,-1.2636,0;-.0445,-8.3836,0;3.2787,-6.5343,0;.0171,-3.2849,0;.9953,-3.4929,0;-.961,-3.077,0;3.3117,-2.2146,0;.9336,-8.5916,0;2.3006,-6.3263,0;1.9734,-3.7009,0;-2.4226,-7.3651,0;2.6938,1.3169,0;-1.764,-8.8472,0;5.0059,-2.5748,0;-3.5864,-3.4042,0;-2.2993,-4.5632,0;1.9117,-8.7995,0;3.6207,-3.1657,0;2.0926,-7.3044,0;1.7654,-4.679,0;-1.9391,-2.869,0;1.5515,-10.4937,0;4.4708,-.9275,0;.3985,-6.9442,0;3.4596,-5.0392,0;3.2605,-4.8599,0;7.6905,-7.4722,0;-.4327,-.2506,0;6.6896,-8.5887,0;7.2304,-6.0452,0;-.4337,1.2545,0;.8677,-.9978,0;5.2177,-8.2768,0;5.7589,-5.7312,0;.868,2.0138,0;-1.1758,-6.8282,0;3.7858,.5023,0;-3.0906,-8.5468,0;3.3028,-9.4695,0;3.0949,-10.4476,0;3.6879,-10.0625,0;4.1529,-7.2313,0;4.3609,-6.2532,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0594,-7.8945,0;-.1485,-8.8727,0;3.1748,-7.0233,0;3.3827,-6.0452,0;.1211,-2.7959,0;-.0868,-3.774,0;1.0992,-3.0038,0;.8913,-3.982,0;-.857,-2.5879,0;-1.065,-3.5661,0;2.8362,-2.3691,0;.8296,-9.0806,0;1.8115,-6.2223,0;2.0774,-3.2118,0;2.8483,1.7924,0;-1.7112,-9.3444,0;5.4815,-2.4204,0;4.9019,-3.0639,0;-3.7409,-2.9286,0;-3.921,-3.7757,0;-2.6339,-4.9348,0;-1.8103,-4.6672,0;2.2463,-8.428,0;4.1098,-3.2697,0;2.4642,-7.639,0;1.2899,-4.8335,0;-2.0936,-2.3935,0;

Duplicates CHEMBL102391_p0_t1;CHEMBL102391_p7_t1;CHEMBL430843_p0_t1;CHEMBL430843_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t1.sdf

Formula	C₃₅H₄₆N₁₁O₅
MW	700.82
InChIKey	KFJXIWLXGNVXSU-YNTPWRPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.82
logP	3.6857
PSA	279.85
MR	191.08
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.02774
PM7_Total_Energy_ev	-8440.92889
PM7_Electronic_Energy_ev	-105550.99005
PM7_Dipole_Debye	10.95241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	-2.344
PM7_COSMO_Area_square_ang	591.71
PM7_COSMO_Volue_cubic_ang	867.51
PM7_Electron_Affinity_ev	2.344
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-6.2315
PM7_Electronigativity_ev	6.2315
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	4.994417009646302
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-phenyl-butanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c[nH]c3c2cccc3)CCC[NH+]=C(N)N)NC(=O)C(Cc4cnc[nH]4)NC(=O)C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C)CCc1ccccc1)N
InChI	1/C35H45N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,41H,7,12-17H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,37,38,40)/p+1/fC35H46N11O5/h40,42-46H,36-38H2/q+1
InChI_3D	1S/C35H46N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,40-41H,7,12-17,37-38H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)/t27-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:24,1,3,4,2,5,29,7,8,6,9,30,25,28,31,26,27,11,10,12,18,14,15,17,13,16,35,34,32,33,19,22,21,20,23,39,40,41,36,46,37,38,42,45,44,43,47,48,51,50,49/E:(3,4)(8,9)(37,38)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d7s8;d11s13;d9s13;d10;;;;;;;s18;s14;s15;s17;s25;;s29;s29;s19s26;s20s27;s21s28;s22s30;s10d12;s11s16;s12s17;s19;s23;s23;s18s33;s22s32;s20s34;s21s35;d23s31;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;/rC:7.2015,-7.3683,0;;6.5344,-8.1133,0;6.8952,-6.4163,0;0,1.0058,0;.868,-.4978,0;5.5512,-7.9043,0;5.912,-6.2072,0;.868,1.5138,0;-1.4266,-7.2608,0;3.2858,.5023,0;-2.6335,-8.3442,0;1.736,-.0012,0;5.235,-6.9502,0;2.6938,-.3125,0;1.736,1.0058,0;-1.0227,-8.1756,0;2.2207,-9.7506,0;4.2628,-1.9057,0;1.1416,-7.6134,0;2.5086,-5.3482,0;2.9515,-3.9088,0;-2.6083,-3.6121,0;3.1989,-9.9585,0;4.2569,-6.7422,0;3.0028,-1.2636,0;-.0445,-8.3836,0;3.2787,-6.5343,0;.0171,-3.2849,0;.9953,-3.4929,0;-.961,-3.077,0;3.3117,-2.2146,0;.9336,-8.5916,0;2.3006,-6.3263,0;1.9734,-3.7009,0;-2.4226,-7.3651,0;2.6938,1.3169,0;-1.764,-8.8472,0;5.0059,-2.5748,0;-3.5864,-3.4042,0;-2.2993,-4.5632,0;1.9117,-8.7995,0;3.6207,-3.1657,0;2.0926,-7.3044,0;1.7654,-4.679,0;-1.9391,-2.869,0;1.5515,-10.4937,0;4.4708,-.9275,0;.3985,-6.9442,0;3.4596,-5.0392,0;3.2605,-4.8599,0;7.6905,-7.4722,0;-.4327,-.2506,0;6.6896,-8.5887,0;7.2304,-6.0452,0;-.4337,1.2545,0;.8677,-.9978,0;5.2177,-8.2768,0;5.7589,-5.7312,0;.868,2.0138,0;-1.1758,-6.8282,0;3.7858,.5023,0;-3.0906,-8.5468,0;3.3028,-9.4695,0;3.0949,-10.4476,0;3.6879,-10.0625,0;4.1529,-7.2313,0;4.3609,-6.2532,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0594,-7.8945,0;-.1485,-8.8727,0;3.1748,-7.0233,0;3.3827,-6.0452,0;.1211,-2.7959,0;-.0868,-3.774,0;1.0992,-3.0038,0;.8913,-3.982,0;-.857,-2.5879,0;-1.065,-3.5661,0;2.8362,-2.3691,0;.8296,-9.0806,0;1.8115,-6.2223,0;2.0774,-3.2118,0;2.8483,1.7924,0;-1.7112,-9.3444,0;5.4815,-2.4204,0;4.9019,-3.0639,0;-3.7409,-2.9286,0;-3.921,-3.7757,0;-2.6339,-4.9348,0;-1.8103,-4.6672,0;2.2463,-8.428,0;4.1098,-3.2697,0;2.4642,-7.639,0;1.2899,-4.8335,0;-2.0936,-2.3935,0;
Duplicates	CHEMBL102391_p0_t1;CHEMBL102391_p7_t1;CHEMBL430843_p0_t1;CHEMBL430843_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t1.sdf