CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112412_p0 (13608)

Formula C₄₂H₅₇N₅O₈

MW 759.94

InChIKey ODNJQWHSAUCZAN-FERJRKOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.94

logP 5.3378

PSA 167.56

MR 212.842

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.42275

PM7_Total_Energy_ev -9222.83973

PM7_Electronic_Energy_ev -118925.15183

PM7_Dipole_Debye 4.49198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 697.25

PM7_COSMO_Volue_cubic_ang 972.53

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.424654127601189

OPENEYE_Name 2-morpholinoethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCCN3CCOCC3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)O)Cc1ccccc1)C(C)C)OCCN1CCOCC1

InChI 1/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/f/h43-46H

InChI_3D 1S/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:29,30,27,28,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,23,24,34,25,26,35,32,31,33,39,38,17,16,18,41,40,37,36,42,20,19,22,21,45,44,47,46,43,53,49,48,51,50,52,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;s23;s24;;;;;s16;s17;s18;;s34;s19;s20;s27s28s36;s29s30s37;s31;s32;s40s41;s23s24s34;s19s40;s20s41;s21s36;s22s37;d19;d20;d21;d22;s25s26;s42;s21s33;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s53;/rC:-4.4872,-11.4758,0;3.3727,-11.5687,0;-8.4357,-5.8583,0;-4.4901,-10.4758,0;-3.6226,-11.9783,0;3.8752,-10.7041,0;2.3727,-11.5716,0;-7.5711,-5.3558,0;-8.4386,-6.8584,0;-3.6195,-9.9732,0;-2.752,-11.4757,0;3.3726,-9.8336,0;1.8701,-10.7011,0;-6.7006,-5.8584,0;-7.5681,-7.361,0;-2.7461,-10.4706,0;2.3675,-9.8276,0;-6.6947,-6.8635,0;-1.8645,-8.2296,0;1.3675,-6.3635,0;-4.0966,-7.3635,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9985,-5.9975,0;-3.3645,-5.6315,0;-.4985,-5.1315,0;-.1325,-3.7655,0;-1.2306,-9.5956,0;1.8675,-8.9616,0;-5.8286,-7.3635,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.3645,-7.3635,0;.8675,-5.4975,0;-2.8645,-6.4975,0;.3675,-4.6315,0;-.3645,-9.0956,0;1.3675,-8.0956,0;.5015,-8.5956,0;.8675,-.4975,0;-.8645,-8.2296,0;.8675,-7.2296,0;-3.2306,-7.8635,0;1.7335,-4.9975,0;-2.3645,-9.0956,0;2.3675,-6.3635,0;-4.0966,-6.3635,0;2.5996,-3.4975,0;.8675,1.5129,0;1.0015,-9.4616,0;-4.9626,-7.8635,0;.8675,-3.4975,0;-4.9202,-11.7258,0;3.6227,-12.0017,0;-8.8687,-5.6083,0;-4.9234,-10.2264,0;-3.6233,-12.4783,0;4.3752,-10.7048,0;2.1233,-12.005,0;-7.5719,-4.8558,0;-8.872,-7.1077,0;-3.621,-9.4732,0;-2.3198,-11.727,0;3.6239,-9.4013,0;1.3701,-10.7025,0;-6.2683,-5.6071,0;-7.5696,-7.861,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.7485,-6.4305,0;-2.2485,-5.5645,0;-1.5655,-5.7475,0;-2.9315,-5.3815,0;-3.7976,-5.8815,0;-3.6145,-5.1985,0;-.2485,-5.5645,0;-.7485,-4.6985,0;-.9315,-5.3815,0;.3005,-3.5154,0;-.5655,-4.0155,0;-.3825,-3.3324,0;-1.4806,-9.1626,0;-.9806,-10.0286,0;2.3005,-8.7116,0;1.4345,-9.2116,0;-5.5786,-6.9305,0;-6.0786,-7.7965,0;1.3675,-1.4975,0;.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-1.9315,-7.1135,0;.4345,-5.7475,0;-3.2976,-6.7475,0;.8005,-4.3815,0;-.1145,-9.5286,0;1.8005,-7.8456,0;.2515,-8.1626,0;-.6145,-7.7965,0;.3675,-7.2296,0;-3.2306,-8.3635,0;2.1665,-5.2475,0;.7515,-9.8946,0;

Duplicates CHEMBL112412_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p0.sdf

Formula	C₄₂H₅₇N₅O₈
MW	759.94
InChIKey	ODNJQWHSAUCZAN-FERJRKOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.94
logP	5.3378
PSA	167.56
MR	212.842
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.42275
PM7_Total_Energy_ev	-9222.83973
PM7_Electronic_Energy_ev	-118925.15183
PM7_Dipole_Debye	4.49198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	697.25
PM7_COSMO_Volue_cubic_ang	972.53
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.424654127601189
OPENEYE_Name	2-morpholinoethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCCN3CCOCC3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)O)Cc1ccccc1)C(C)C)OCCN1CCOCC1
InChI	1/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/f/h43-46H
InChI_3D	1S/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:29,30,27,28,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,23,24,34,25,26,35,32,31,33,39,38,17,16,18,41,40,37,36,42,20,19,22,21,45,44,47,46,43,53,49,48,51,50,52,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;s23;s24;;;;;s16;s17;s18;;s34;s19;s20;s27s28s36;s29s30s37;s31;s32;s40s41;s23s24s34;s19s40;s20s41;s21s36;s22s37;d19;d20;d21;d22;s25s26;s42;s21s33;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s53;/rC:-4.4872,-11.4758,0;3.3727,-11.5687,0;-8.4357,-5.8583,0;-4.4901,-10.4758,0;-3.6226,-11.9783,0;3.8752,-10.7041,0;2.3727,-11.5716,0;-7.5711,-5.3558,0;-8.4386,-6.8584,0;-3.6195,-9.9732,0;-2.752,-11.4757,0;3.3726,-9.8336,0;1.8701,-10.7011,0;-6.7006,-5.8584,0;-7.5681,-7.361,0;-2.7461,-10.4706,0;2.3675,-9.8276,0;-6.6947,-6.8635,0;-1.8645,-8.2296,0;1.3675,-6.3635,0;-4.0966,-7.3635,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9985,-5.9975,0;-3.3645,-5.6315,0;-.4985,-5.1315,0;-.1325,-3.7655,0;-1.2306,-9.5956,0;1.8675,-8.9616,0;-5.8286,-7.3635,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.3645,-7.3635,0;.8675,-5.4975,0;-2.8645,-6.4975,0;.3675,-4.6315,0;-.3645,-9.0956,0;1.3675,-8.0956,0;.5015,-8.5956,0;.8675,-.4975,0;-.8645,-8.2296,0;.8675,-7.2296,0;-3.2306,-7.8635,0;1.7335,-4.9975,0;-2.3645,-9.0956,0;2.3675,-6.3635,0;-4.0966,-6.3635,0;2.5996,-3.4975,0;.8675,1.5129,0;1.0015,-9.4616,0;-4.9626,-7.8635,0;.8675,-3.4975,0;-4.9202,-11.7258,0;3.6227,-12.0017,0;-8.8687,-5.6083,0;-4.9234,-10.2264,0;-3.6233,-12.4783,0;4.3752,-10.7048,0;2.1233,-12.005,0;-7.5719,-4.8558,0;-8.872,-7.1077,0;-3.621,-9.4732,0;-2.3198,-11.727,0;3.6239,-9.4013,0;1.3701,-10.7025,0;-6.2683,-5.6071,0;-7.5696,-7.861,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.7485,-6.4305,0;-2.2485,-5.5645,0;-1.5655,-5.7475,0;-2.9315,-5.3815,0;-3.7976,-5.8815,0;-3.6145,-5.1985,0;-.2485,-5.5645,0;-.7485,-4.6985,0;-.9315,-5.3815,0;.3005,-3.5154,0;-.5655,-4.0155,0;-.3825,-3.3324,0;-1.4806,-9.1626,0;-.9806,-10.0286,0;2.3005,-8.7116,0;1.4345,-9.2116,0;-5.5786,-6.9305,0;-6.0786,-7.7965,0;1.3675,-1.4975,0;.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-1.9315,-7.1135,0;.4345,-5.7475,0;-3.2976,-6.7475,0;.8005,-4.3815,0;-.1145,-9.5286,0;1.8005,-7.8456,0;.2515,-8.1626,0;-.6145,-7.7965,0;.3675,-7.2296,0;-3.2306,-8.3635,0;2.1665,-5.2475,0;.7515,-9.8946,0;
Duplicates	CHEMBL112412_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p0.sdf