CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47922_p7 (13866)

Formula C₃₃H₄₅N₄O₅

MW 577.74

InChIKey UUPZYAHONNHULX-MBTAJOSWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 2.8338

PSA 121.42

MR 166.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.7367

PM7_Total_Energy_ev -6876.92504

PM7_Electronic_Energy_ev -77783.57689

PM7_Dipole_Debye 26.94417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.92

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 563.44

PM7_COSMO_Volue_cubic_ang 748.42

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 10.92

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -7.3285

PM7_Electronigativity_ev 7.3285

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 7.476947271335097

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-1-benzhydryl-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)OC)NC(=O)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC)C1CCCCC1)C

InChI 1/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/p+1/fC33H45N4O5/h34-36H/q+1

InChI_3D 1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/p+1/t22-,26-,28-,29-/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,17,3,4,5,6,18,19,20,7,8,9,10,22,23,21,24,32,11,12,26,25,30,31,33,15,13,14,16,37,36,35,34,40,38,39,41,42/E:(4,5)(7,8,9,10)(11,12)(14,15,16,17)(18,19)(23,24)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s17;;s20;s18;s19;s20;s13s21;s22s23;;;;s11s12;s14s26;s15s27;s16s30;s14s24s25;s13s33;s15s31;s28s32;d13;d14;d15;d16;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s33;s35;s36;s37;s37;/rC:7.8141,3.9746,0;6.4323,-1.1607,0;7.816,2.9746,0;6.9501,4.478,0;5.4323,-1.1626,0;6.9357,-.2967,0;6.9449,2.4729,0;6.079,3.9764,0;4.9306,-.2915,0;6.4341,.5744,0;6.072,2.9713,0;5.4289,.5814,0;2.1899,2.4664,0;.4993,2.5426,0;-2.0996,3.0386,0;2.8224,1.0997,0;.1491,6.5368,0;-.6165,5.8935,0;1.091,6.2008,0;;1.0015,0,0;-.4385,4.9042,0;1.269,5.2115,0;-.3065,.9518,0;1.3133,.9518,0;.5052,4.5582,0;-3.465,2.6705,0;-4.6999,4.5347,0;3.6869,-.4012,0;4.5555,2.0979,0;-.3675,3.0413,0;-2.9664,3.5373,0;3.689,1.5988,0;.5008,1.5426,0;3.1899,2.4653,0;-1.2343,3.54,0;-3.8331,4.036,0;1.6908,3.333,0;1.3645,3.0439,0;-2.098,2.0386,0;1.9569,1.6006,0;2.8214,.0997,0;8.2474,4.2241,0;6.6818,-1.594,0;8.2491,2.7247,0;6.9513,4.978,0;5.1824,-1.5957,0;7.4357,-.2979,0;6.9459,1.9729,0;5.647,4.2281,0;4.4306,-.2925,0;6.6858,1.0064,0;.3972,6.9709,0;-.2347,6.8572,0;-.8672,6.3261,0;-1.086,5.7213,0;1.591,6.203,0;1.1752,6.6936,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9385,4.9034,0;-.5256,4.4118,0;1.5223,4.7803,0;1.738,5.385,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8899,4.2389,0;-3.8984,2.9199,0;-3.7144,2.2371,0;-3.0316,2.4212,0;-4.4506,4.968,0;-4.9493,4.1013,0;-5.1333,4.784,0;3.9373,.0315,0;4.1196,-.6517,0;3.4364,-.834,0;4.306,2.5311,0;-.6169,2.6079,0;-2.717,3.9707,0;3.9385,1.1655,0;3.4404,2.8981,0;-1.2351,4.0399,0;-4.0825,3.6026,0;-3.5838,4.4694,0;

Duplicates ChEBI47922_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47922_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47922_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47922_p7.sdf

Formula	C₃₃H₄₅N₄O₅
MW	577.74
InChIKey	UUPZYAHONNHULX-MBTAJOSWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	2.8338
PSA	121.42
MR	166.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.7367
PM7_Total_Energy_ev	-6876.92504
PM7_Electronic_Energy_ev	-77783.57689
PM7_Dipole_Debye	26.94417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.92
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	563.44
PM7_COSMO_Volue_cubic_ang	748.42
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	10.92
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-7.3285
PM7_Electronigativity_ev	7.3285
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	7.476947271335097
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-1-benzhydryl-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)OC)NC(=O)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC)C1CCCCC1)C
InChI	1/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/p+1/fC33H45N4O5/h34-36H/q+1
InChI_3D	1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/p+1/t22-,26-,28-,29-/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,17,3,4,5,6,18,19,20,7,8,9,10,22,23,21,24,32,11,12,26,25,30,31,33,15,13,14,16,37,36,35,34,40,38,39,41,42/E:(4,5)(7,8,9,10)(11,12)(14,15,16,17)(18,19)(23,24)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s17;;s20;s18;s19;s20;s13s21;s22s23;;;;s11s12;s14s26;s15s27;s16s30;s14s24s25;s13s33;s15s31;s28s32;d13;d14;d15;d16;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s33;s35;s36;s37;s37;/rC:7.8141,3.9746,0;6.4323,-1.1607,0;7.816,2.9746,0;6.9501,4.478,0;5.4323,-1.1626,0;6.9357,-.2967,0;6.9449,2.4729,0;6.079,3.9764,0;4.9306,-.2915,0;6.4341,.5744,0;6.072,2.9713,0;5.4289,.5814,0;2.1899,2.4664,0;.4993,2.5426,0;-2.0996,3.0386,0;2.8224,1.0997,0;.1491,6.5368,0;-.6165,5.8935,0;1.091,6.2008,0;;1.0015,0,0;-.4385,4.9042,0;1.269,5.2115,0;-.3065,.9518,0;1.3133,.9518,0;.5052,4.5582,0;-3.465,2.6705,0;-4.6999,4.5347,0;3.6869,-.4012,0;4.5555,2.0979,0;-.3675,3.0413,0;-2.9664,3.5373,0;3.689,1.5988,0;.5008,1.5426,0;3.1899,2.4653,0;-1.2343,3.54,0;-3.8331,4.036,0;1.6908,3.333,0;1.3645,3.0439,0;-2.098,2.0386,0;1.9569,1.6006,0;2.8214,.0997,0;8.2474,4.2241,0;6.6818,-1.594,0;8.2491,2.7247,0;6.9513,4.978,0;5.1824,-1.5957,0;7.4357,-.2979,0;6.9459,1.9729,0;5.647,4.2281,0;4.4306,-.2925,0;6.6858,1.0064,0;.3972,6.9709,0;-.2347,6.8572,0;-.8672,6.3261,0;-1.086,5.7213,0;1.591,6.203,0;1.1752,6.6936,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9385,4.9034,0;-.5256,4.4118,0;1.5223,4.7803,0;1.738,5.385,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8899,4.2389,0;-3.8984,2.9199,0;-3.7144,2.2371,0;-3.0316,2.4212,0;-4.4506,4.968,0;-4.9493,4.1013,0;-5.1333,4.784,0;3.9373,.0315,0;4.1196,-.6517,0;3.4364,-.834,0;4.306,2.5311,0;-.6169,2.6079,0;-2.717,3.9707,0;3.9385,1.1655,0;3.4404,2.8981,0;-1.2351,4.0399,0;-4.0825,3.6026,0;-3.5838,4.4694,0;
Duplicates	ChEBI47922_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47922_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47922_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47922_p7.sdf