CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111957 (13073)

Formula C₄₄H₅₂N₆O₆

MW 760.93

InChIKey KMFNOIIFONQFKQ-VXHCMFKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.97

logP 5.2252

PSA 182.64

MR 216.372

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.3722

PM7_Total_Energy_ev -8995.74693

PM7_Electronic_Energy_ev -108956.4033

PM7_Dipole_Debye 5.60654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 743.62

PM7_COSMO_Volue_cubic_ang 970.2

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.2825

PM7_Electronigativity_ev 5.2825

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.4243227696649896

OPENEYE_Name (2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]butanamide

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C=Cc3cccnc3)O)O)NC(=O)C(C(C)C)NC(=O)C=Cc4cccnc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)/C=C/c1cccnc1)O)O)Cc1ccccc1)C(C)C)/C=C/c1cccnc1

InChI 1/C44H52N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-24,27-30,35-36,39-42,53-54H,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/f/h47-50H

InChI_3D 1S/C44H52N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-24,27-30,35-36,39-42,53-54H,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b21-19+,22-20+/t35-,36-,39-,40+,41+,42-/m0/s1

AuxInfo 1/1/N:31,32,33,34,1,2,3,4,5,6,7,8,11,12,13,14,9,10,23,24,25,26,15,16,35,36,17,18,39,40,21,22,19,20,41,42,27,28,37,38,43,44,29,30,45,46,49,50,47,48,51,52,55,56,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;s9d17;s10d18;d11s12;d13s14;s19;s20;w23;w24;s25;s26;;;;;;;s21;s22;s29;s30;s31s32s37;s33s34s38;s35;s36;s41;s42s43;d15s17;d16s18;s27s37;s28s38;s29s41;s30s42;d27;d28;d29;d30;s43;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s50;s55;s56;/rC:6.4269,-7.6138,0;-3.7583,-1.7137,0;6.4313,-6.6138,0;5.5616,-8.1151,0;-3.7627,-2.7137,0;-2.893,-1.2124,0;-.8675,.4975,0;2.6863,-9.3328,0;;1.8188,-8.8353,0;5.5615,-6.11,0;4.6918,-7.6113,0;-2.8929,-3.2176,0;-2.0232,-1.7163,0;-.8675,1.5027,0;2.6863,-10.338,0;.8675,1.5027,0;.9513,-10.338,0;.8675,.4975,0;.9513,-9.3328,0;4.6873,-6.6061,0;-2.0187,-2.7214,0;1.7328,-.0038,0;.086,-8.8315,0;1.7313,-1.0038,0;.0875,-7.8315,0;2.5966,-1.505,0;-.7778,-7.3302,0;2.9592,-3.8716,0;-1.1404,-4.9637,0;4.8271,-2.6422,0;4.463,-1.2757,0;-3.0082,-6.193,0;-2.6442,-7.5596,0;3.822,-6.1049,0;-.5045,-3.5986,0;3.4605,-3.0063,0;-1.6417,-5.829,0;3.9618,-2.141,0;-2.1429,-6.6943,0;2.9567,-5.6036,0;.3608,-4.0998,0;2.0914,-5.1024,0;1.2261,-4.6011,0;0,2.0104,0;1.8188,-10.8457,0;2.5952,-2.505,0;-.7764,-6.3302,0;3.458,-4.7383,0;-.1404,-4.9651,0;3.4634,-1.0063,0;-1.6446,-7.829,0;1.9592,-3.8701,0;-1.6392,-4.0969,0;1.5902,-5.9677,0;1.7274,-3.7358,0;6.8596,-7.8645,0;-4.191,-1.463,0;6.865,-6.3651,0;5.5616,-8.6151,0;-4.1964,-2.9624,0;-2.893,-.7124,0;-1.3001,.2469,0;3.119,-9.0821,0;0,-.5,0;1.8188,-8.3353,0;5.5637,-5.61,0;4.2592,-7.8619,0;-2.8951,-3.7175,0;-1.5906,-1.4656,0;-1.3012,1.7514,0;3.1201,-10.5867,0;1.3012,1.7514,0;.5176,-10.5867,0;2.1662,.2456,0;-.3474,-9.0809,0;1.298,-1.2531,0;.5208,-7.5821,0;4.5764,-3.0749,0;5.0777,-2.2096,0;5.2597,-2.8928,0;4.0304,-1.025,0;4.8957,-1.5263,0;4.7136,-.843,0;-2.7576,-5.7604,0;-3.2589,-6.6257,0;-3.4409,-5.9424,0;-2.2115,-7.8102,0;-3.0768,-7.309,0;-2.8948,-7.9922,0;4.0727,-5.6722,0;3.5714,-6.5375,0;-.7551,-4.0312,0;-.2538,-3.1659,0;3.8931,-3.2569,0;-2.0743,-5.5784,0;3.5291,-1.8903,0;-1.7103,-6.9449,0;2.7061,-6.0363,0;.6115,-3.6672,0;2.3421,-4.6697,0;.9755,-5.0338,0;2.1618,-2.7544,0;-.343,-6.0809,0;3.958,-4.739,0;.1089,-5.3985,0;1.0902,-5.9669,0;1.478,-3.3024,0;

Duplicates CHEMBL111957

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111957.sdf

Formula	C₄₄H₅₂N₆O₆
MW	760.93
InChIKey	KMFNOIIFONQFKQ-VXHCMFKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.97
logP	5.2252
PSA	182.64
MR	216.372
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.3722
PM7_Total_Energy_ev	-8995.74693
PM7_Electronic_Energy_ev	-108956.4033
PM7_Dipole_Debye	5.60654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	743.62
PM7_COSMO_Volue_cubic_ang	970.2
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.2825
PM7_Electronigativity_ev	5.2825
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.4243227696649896
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C=Cc3cccnc3)O)O)NC(=O)C(C(C)C)NC(=O)C=Cc4cccnc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)/C=C/c1cccnc1)O)O)Cc1ccccc1)C(C)C)/C=C/c1cccnc1
InChI	1/C44H52N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-24,27-30,35-36,39-42,53-54H,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/f/h47-50H
InChI_3D	1S/C44H52N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-24,27-30,35-36,39-42,53-54H,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b21-19+,22-20+/t35-,36-,39-,40+,41+,42-/m0/s1
AuxInfo	1/1/N:31,32,33,34,1,2,3,4,5,6,7,8,11,12,13,14,9,10,23,24,25,26,15,16,35,36,17,18,39,40,21,22,19,20,41,42,27,28,37,38,43,44,29,30,45,46,49,50,47,48,51,52,55,56,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;s9d17;s10d18;d11s12;d13s14;s19;s20;w23;w24;s25;s26;;;;;;;s21;s22;s29;s30;s31s32s37;s33s34s38;s35;s36;s41;s42s43;d15s17;d16s18;s27s37;s28s38;s29s41;s30s42;d27;d28;d29;d30;s43;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s50;s55;s56;/rC:6.4269,-7.6138,0;-3.7583,-1.7137,0;6.4313,-6.6138,0;5.5616,-8.1151,0;-3.7627,-2.7137,0;-2.893,-1.2124,0;-.8675,.4975,0;2.6863,-9.3328,0;;1.8188,-8.8353,0;5.5615,-6.11,0;4.6918,-7.6113,0;-2.8929,-3.2176,0;-2.0232,-1.7163,0;-.8675,1.5027,0;2.6863,-10.338,0;.8675,1.5027,0;.9513,-10.338,0;.8675,.4975,0;.9513,-9.3328,0;4.6873,-6.6061,0;-2.0187,-2.7214,0;1.7328,-.0038,0;.086,-8.8315,0;1.7313,-1.0038,0;.0875,-7.8315,0;2.5966,-1.505,0;-.7778,-7.3302,0;2.9592,-3.8716,0;-1.1404,-4.9637,0;4.8271,-2.6422,0;4.463,-1.2757,0;-3.0082,-6.193,0;-2.6442,-7.5596,0;3.822,-6.1049,0;-.5045,-3.5986,0;3.4605,-3.0063,0;-1.6417,-5.829,0;3.9618,-2.141,0;-2.1429,-6.6943,0;2.9567,-5.6036,0;.3608,-4.0998,0;2.0914,-5.1024,0;1.2261,-4.6011,0;0,2.0104,0;1.8188,-10.8457,0;2.5952,-2.505,0;-.7764,-6.3302,0;3.458,-4.7383,0;-.1404,-4.9651,0;3.4634,-1.0063,0;-1.6446,-7.829,0;1.9592,-3.8701,0;-1.6392,-4.0969,0;1.5902,-5.9677,0;1.7274,-3.7358,0;6.8596,-7.8645,0;-4.191,-1.463,0;6.865,-6.3651,0;5.5616,-8.6151,0;-4.1964,-2.9624,0;-2.893,-.7124,0;-1.3001,.2469,0;3.119,-9.0821,0;0,-.5,0;1.8188,-8.3353,0;5.5637,-5.61,0;4.2592,-7.8619,0;-2.8951,-3.7175,0;-1.5906,-1.4656,0;-1.3012,1.7514,0;3.1201,-10.5867,0;1.3012,1.7514,0;.5176,-10.5867,0;2.1662,.2456,0;-.3474,-9.0809,0;1.298,-1.2531,0;.5208,-7.5821,0;4.5764,-3.0749,0;5.0777,-2.2096,0;5.2597,-2.8928,0;4.0304,-1.025,0;4.8957,-1.5263,0;4.7136,-.843,0;-2.7576,-5.7604,0;-3.2589,-6.6257,0;-3.4409,-5.9424,0;-2.2115,-7.8102,0;-3.0768,-7.309,0;-2.8948,-7.9922,0;4.0727,-5.6722,0;3.5714,-6.5375,0;-.7551,-4.0312,0;-.2538,-3.1659,0;3.8931,-3.2569,0;-2.0743,-5.5784,0;3.5291,-1.8903,0;-1.7103,-6.9449,0;2.7061,-6.0363,0;.6115,-3.6672,0;2.3421,-4.6697,0;.9755,-5.0338,0;2.1618,-2.7544,0;-.343,-6.0809,0;3.958,-4.739,0;.1089,-5.3985,0;1.0902,-5.9669,0;1.478,-3.3024,0;
Duplicates	CHEMBL111957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111957.sdf