CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107770_s0_p7 (8311)

Formula C₄₁H₅₇N₄O₈

MW 733.92

InChIKey AKVZEGQZNSIHRP-VIKATAQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 110

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.05

logP 5.4829

PSA 140.1

MR 212.933

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.94074

PM7_Total_Energy_ev -8906.44641

PM7_Electronic_Energy_ev -111562.89199

PM7_Dipole_Debye 12.47159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev -3.547

PM7_COSMO_Area_square_ang 705.11

PM7_COSMO_Volue_cubic_ang 953.7

PM7_Electron_Affinity_ev 3.547

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -7.3715

PM7_Electronigativity_ev 7.3715

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 7.104067492482677

OPENEYE_Name (3~{S},4~{R})-~{N}-butyl-3-hydroxy-4-[[2-[(2~{S},4~{S})-1-(4-isopropoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-2-yl]acetyl]amino]-5-phenyl-pentanamide

SMILES c1ccc(cc1)CC(C(CC(=O)NCCCC)O)NC(=O)CC2C[NH+](CCN2C(=O)c3ccc(cc3)OC(C)C)Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES CCCCNC(=O)C[C@@H]([C@@H](Cc1ccccc1)NC(=O)C[C@H]1C[N@H+](CCN1C(=O)c1ccc(cc1)OC(C)C)Cc1cc(OC)c(c(c1)OC)OC)O

InChI 1/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/p+1/fC41H57N4O8/h42-44H/q+1

InChI_3D 1S/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/p+1/t32-,34+,35-/m0/s1

AuxInfo 1/1/N:26,27,28,29,30,31,36,37,1,2,3,6,7,4,5,8,9,38,23,22,32,10,11,34,35,33,24,40,13,14,12,25,15,39,41,16,17,21,20,18,19,44,45,43,42,49,48,47,46,50,51,52,53/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(22,23)(36,37)(50,51)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;d10s11;s8d9;s10;d11;d16s17;s12;;;;s22;;s24;;;;;;;s13;s14;s20s25;s21;s26;s36;s37;s32;s27s28;s35s39;s19s22s25;s23s24s33;s21s38;s20s39;d19;d20;d21;s41;s16s29;s17s30;s18s31;s15s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s45;s49;s43;/rC:9.6479,.2467,0;9.3078,-.6937,0;9.0081,1.0152,0;2.38,-4.3777,0;3.2475,-2.8752,0;8.3177,-.8674,0;8.018,.8415,0;3.2506,-4.8803,0;4.1181,-3.3778,0;-1.4051,1.8587,0;-.0782,2.9765,0;2.3829,-3.3777,0;7.6677,-.1006,0;-.4211,2.0371,0;4.124,-4.3829,0;-2.0527,2.6275,0;-.7258,3.7453,0;-1.7163,3.5747,0;.8674,-2.5027,0;4.4435,-.5301,0;5.2531,3.537,0;0,-1.0051,0;;1.7348,0,0;1.7348,-1.0051,0;3.6228,7.8197,0;4.99,-6.8829,0;5.99,-5.8829,0;-3.3741,1.5077,0;.6022,4.8573,0;-3.3451,4.1639,0;5.9441,-.4029,0;.2231,1.2723,0;3.4585,-.7028,0;5.4258,2.552,0;3.7955,6.8347,0;3.9682,5.8498,0;4.141,4.8648,0;5.7713,.5821,0;4.99,-5.8829,0;5.5986,1.567,0;.8674,-1.5027,0;.8674,.5075,0;4.3137,3.8798,0;4.7863,.4093,0;.0014,-3.0027,0;5.0855,-1.2967,0;6.0197,4.179,0;6.5835,1.7398,0;-3.0367,2.449,0;-.3828,4.6846,0;-2.3606,4.3395,0;4.99,-4.8829,0;10.1404,.333,0;9.6294,-1.0766,0;9.1802,1.4846,0;1.9467,-4.6271,0;3.2468,-2.3752,0;8.1476,-1.3376,0;7.6981,1.2258,0;3.2491,-5.3803,0;4.5503,-3.1265,0;-1.5745,1.3883,0;.4142,3.0636,0;-.1701,-1.4753,0;-.4925,-.9187,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;1.9049,-1.4753,0;3.1303,7.7333,0;4.1152,7.9061,0;3.5364,8.3122,0;4.49,-6.8829,0;5.49,-6.8829,0;4.99,-7.3829,0;5.99,-6.3829,0;5.99,-5.3829,0;6.49,-5.8829,0;-2.9034,1.339,0;-3.8448,1.6764,0;-3.5428,1.037,0;.6885,4.3648,0;.5159,5.3498,0;1.0947,4.9436,0;-3.2573,3.6717,0;-3.4329,4.6562,0;-3.8373,4.0762,0;5.4516,-.4893,0;6.0304,-.8954,0;.6055,1.5944,0;-.1593,.9502,0;3.5449,-1.1953,0;3.3721,-.2103,0;5.9183,2.6384,0;4.9333,2.4656,0;4.288,6.9211,0;3.303,6.7484,0;4.4607,5.9361,0;3.4758,5.7634,0;4.6335,4.9512,0;3.6485,4.7784,0;6.2638,.6684,0;4.49,-5.8829,0;5.1061,1.4807,0;3.9304,3.5588,0;4.4653,.7926,0;6.755,2.2095,0;1.1895,.8899,0;

Duplicates CHEMBL107770_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p7.sdf

Formula	C₄₁H₅₇N₄O₈
MW	733.92
InChIKey	AKVZEGQZNSIHRP-VIKATAQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	110
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.05
logP	5.4829
PSA	140.1
MR	212.933
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.94074
PM7_Total_Energy_ev	-8906.44641
PM7_Electronic_Energy_ev	-111562.89199
PM7_Dipole_Debye	12.47159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	-3.547
PM7_COSMO_Area_square_ang	705.11
PM7_COSMO_Volue_cubic_ang	953.7
PM7_Electron_Affinity_ev	3.547
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-7.3715
PM7_Electronigativity_ev	7.3715
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	7.104067492482677
OPENEYE_Name	(3~{S},4~{R})-~{N}-butyl-3-hydroxy-4-[[2-[(2~{S},4~{S})-1-(4-isopropoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-2-yl]acetyl]amino]-5-phenyl-pentanamide
SMILES	c1ccc(cc1)CC(C(CC(=O)NCCCC)O)NC(=O)CC2C[NH+](CCN2C(=O)c3ccc(cc3)OC(C)C)Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	CCCCNC(=O)C[C@@H]([C@@H](Cc1ccccc1)NC(=O)C[C@H]1C[N@H+](CCN1C(=O)c1ccc(cc1)OC(C)C)Cc1cc(OC)c(c(c1)OC)OC)O
InChI	1/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/p+1/fC41H57N4O8/h42-44H/q+1
InChI_3D	1S/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/p+1/t32-,34+,35-/m0/s1
AuxInfo	1/1/N:26,27,28,29,30,31,36,37,1,2,3,6,7,4,5,8,9,38,23,22,32,10,11,34,35,33,24,40,13,14,12,25,15,39,41,16,17,21,20,18,19,44,45,43,42,49,48,47,46,50,51,52,53/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(22,23)(36,37)(50,51)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;d10s11;s8d9;s10;d11;d16s17;s12;;;;s22;;s24;;;;;;;s13;s14;s20s25;s21;s26;s36;s37;s32;s27s28;s35s39;s19s22s25;s23s24s33;s21s38;s20s39;d19;d20;d21;s41;s16s29;s17s30;s18s31;s15s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s45;s49;s43;/rC:9.6479,.2467,0;9.3078,-.6937,0;9.0081,1.0152,0;2.38,-4.3777,0;3.2475,-2.8752,0;8.3177,-.8674,0;8.018,.8415,0;3.2506,-4.8803,0;4.1181,-3.3778,0;-1.4051,1.8587,0;-.0782,2.9765,0;2.3829,-3.3777,0;7.6677,-.1006,0;-.4211,2.0371,0;4.124,-4.3829,0;-2.0527,2.6275,0;-.7258,3.7453,0;-1.7163,3.5747,0;.8674,-2.5027,0;4.4435,-.5301,0;5.2531,3.537,0;0,-1.0051,0;;1.7348,0,0;1.7348,-1.0051,0;3.6228,7.8197,0;4.99,-6.8829,0;5.99,-5.8829,0;-3.3741,1.5077,0;.6022,4.8573,0;-3.3451,4.1639,0;5.9441,-.4029,0;.2231,1.2723,0;3.4585,-.7028,0;5.4258,2.552,0;3.7955,6.8347,0;3.9682,5.8498,0;4.141,4.8648,0;5.7713,.5821,0;4.99,-5.8829,0;5.5986,1.567,0;.8674,-1.5027,0;.8674,.5075,0;4.3137,3.8798,0;4.7863,.4093,0;.0014,-3.0027,0;5.0855,-1.2967,0;6.0197,4.179,0;6.5835,1.7398,0;-3.0367,2.449,0;-.3828,4.6846,0;-2.3606,4.3395,0;4.99,-4.8829,0;10.1404,.333,0;9.6294,-1.0766,0;9.1802,1.4846,0;1.9467,-4.6271,0;3.2468,-2.3752,0;8.1476,-1.3376,0;7.6981,1.2258,0;3.2491,-5.3803,0;4.5503,-3.1265,0;-1.5745,1.3883,0;.4142,3.0636,0;-.1701,-1.4753,0;-.4925,-.9187,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;1.9049,-1.4753,0;3.1303,7.7333,0;4.1152,7.9061,0;3.5364,8.3122,0;4.49,-6.8829,0;5.49,-6.8829,0;4.99,-7.3829,0;5.99,-6.3829,0;5.99,-5.3829,0;6.49,-5.8829,0;-2.9034,1.339,0;-3.8448,1.6764,0;-3.5428,1.037,0;.6885,4.3648,0;.5159,5.3498,0;1.0947,4.9436,0;-3.2573,3.6717,0;-3.4329,4.6562,0;-3.8373,4.0762,0;5.4516,-.4893,0;6.0304,-.8954,0;.6055,1.5944,0;-.1593,.9502,0;3.5449,-1.1953,0;3.3721,-.2103,0;5.9183,2.6384,0;4.9333,2.4656,0;4.288,6.9211,0;3.303,6.7484,0;4.4607,5.9361,0;3.4758,5.7634,0;4.6335,4.9512,0;3.6485,4.7784,0;6.2638,.6684,0;4.49,-5.8829,0;5.1061,1.4807,0;3.9304,3.5588,0;4.4653,.7926,0;6.755,2.2095,0;1.1895,.8899,0;
Duplicates	CHEMBL107770_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p7.sdf