CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177549_p7 (93812)

Formula C₄₁H₅₃N₆O₅

MW 709.91

InChIKey RXBWRFDZXRAEJT-OXZGKBMCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 109

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.11

logP 5.7619

PSA 146.98

MR 206.789

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.5809

PM7_Total_Energy_ev -8339.85692

PM7_Electronic_Energy_ev -109412.42461

PM7_Dipole_Debye 10.34459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.038

PM7_LUMO_Energy_ev -3.115

PM7_COSMO_Area_square_ang 626.99

PM7_COSMO_Volue_cubic_ang 910.09

PM7_Electron_Affinity_ev 3.115

PM7_Ionization_Energy_ev 11.038

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -7.0765

PM7_Electronigativity_ev 7.0765

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 6.320440773696832

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S},2~{R})-1-benzyl-3-[(1~{S},2~{S},4~{R})-2-(~{tert}-butylcarbamoyl)-4-(4-pyridylmethoxy)piperidin-1-ium-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide

SMILES c1ccc(cc1)CC(C(C[NH+]2CCC(CC2C(=O)NC(C)(C)C)OCc3ccncc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)C[N@@H+]1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1

InChI 1/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/p+1/fC41H53N6O5/h44-47H/q+1

InChI_3D 1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/p+1/t31-,34+,35+,36-,37+/m1/s1

AuxInfo 1/1/N:29,30,31,32,33,1,3,4,2,5,8,9,6,10,7,11,12,13,24,14,15,26,34,25,36,35,38,17,18,16,28,19,20,39,27,40,37,21,22,23,41,42,43,47,45,46,44,51,48,49,50,52/E:(1,2)(3,4,5)(7,8)(11,12)(17,18)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;d6s7;d8s9;s12d13;d10s16;s11;s20;;;;;s24;s22s25;s24s25;;;;;;s17;s18;;s23;s29s30s37;s34;s36s39;s31s32s33;s14d15;s19d20;s26s27s36;s21s37;s22s41;s23s39;d21;d22;d23;s40;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s45;s46;s47;s51;s44;/rC:8.2123,-2.5125,0;;7.2123,-2.5101,0;8.7195,-1.6506,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.7144,-1.6369,0;8.2215,-.7774,0;.8707,1.5185,0;3.4805,-.0073,0;15.7214,5.5916,0;16.5764,4.082,0;16.596,6.087,0;17.4511,4.5774,0;1.7371,0,0;7.2164,-.7661,0;15.716,4.5916,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;9.6264,4.7605,0;5.7229,2.1235,0;11.8069,1.9803,0;12.1206,3.6867,0;10.8182,2.1621,0;11.132,3.8685,0;12.453,2.7435,0;5.6008,4.3562,0;4.2367,4.7295,0;7.9169,6.7798,0;8.2675,5.4097,0;9.2869,7.1304,0;6.3495,.7541,0;14.8459,4.0988,0;8.9556,2.2402,0;5.2275,2.9921,0;4.7321,3.8608,0;7.2182,1.2494,0;8.0869,1.7448,0;8.7772,6.2701,0;17.4653,5.5824,0;2.6125,1.5125,0;10.4758,3.1071,0;4.3588,2.4968,0;9.6376,5.7604,0;6.7229,2.1181,0;5.2168,.9922,0;8.7548,4.2702,0;5.2183,1.2601,0;8.5823,.8761,0;13.9758,3.606,0;8.46,-2.9469,0;-.4326,-.2506,0;6.9606,-2.9421,0;9.2195,-1.654,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.2144,-1.6357,0;8.4751,-.3465,0;.8707,2.0185,0;3.9121,-.2597,0;15.2901,5.8446,0;16.5716,3.582,0;16.5987,6.587,0;17.8813,4.3225,0;12.2385,1.728,0;11.6329,1.5116,0;12.1247,4.1867,0;12.6138,3.769,0;10.8156,1.6621,0;10.3255,2.0769,0;11.3073,4.3367,0;12.772,2.3585,0;5.8485,3.9218,0;5.3531,4.7905,0;6.0351,4.6039,0;4.6711,4.9772,0;3.8024,4.4818,0;3.9891,5.1638,0;8.1717,7.21,0;7.662,6.3496,0;7.4867,7.0346,0;7.8374,5.6646,0;8.6977,5.1549,0;8.0127,4.9796,0;9.7171,6.8756,0;8.8568,7.3853,0;9.5418,7.5606,0;6.1019,1.1884,0;5.9152,.5064,0;15.0923,3.6637,0;14.5995,4.5339,0;8.7079,2.6745,0;9.2033,1.8058,0;5.6618,3.2398,0;4.2978,3.6131,0;7.4659,.8151,0;7.8392,2.1792,0;3.9271,2.7491,0;10.0734,6.0055,0;6.9752,2.5498,0;9.0823,.8735,0;10.1579,3.4931,0;

Duplicates ChEBI177549_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p7.sdf

Formula	C₄₁H₅₃N₆O₅
MW	709.91
InChIKey	RXBWRFDZXRAEJT-OXZGKBMCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	109
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.11
logP	5.7619
PSA	146.98
MR	206.789
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.5809
PM7_Total_Energy_ev	-8339.85692
PM7_Electronic_Energy_ev	-109412.42461
PM7_Dipole_Debye	10.34459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.038
PM7_LUMO_Energy_ev	-3.115
PM7_COSMO_Area_square_ang	626.99
PM7_COSMO_Volue_cubic_ang	910.09
PM7_Electron_Affinity_ev	3.115
PM7_Ionization_Energy_ev	11.038
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-7.0765
PM7_Electronigativity_ev	7.0765
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	6.320440773696832
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S},2~{R})-1-benzyl-3-[(1~{S},2~{S},4~{R})-2-(~{tert}-butylcarbamoyl)-4-(4-pyridylmethoxy)piperidin-1-ium-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
SMILES	c1ccc(cc1)CC(C(C[NH+]2CCC(CC2C(=O)NC(C)(C)C)OCc3ccncc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)C[N@@H+]1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
InChI	1/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/p+1/fC41H53N6O5/h44-47H/q+1
InChI_3D	1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/p+1/t31-,34+,35+,36-,37+/m1/s1
AuxInfo	1/1/N:29,30,31,32,33,1,3,4,2,5,8,9,6,10,7,11,12,13,24,14,15,26,34,25,36,35,38,17,18,16,28,19,20,39,27,40,37,21,22,23,41,42,43,47,45,46,44,51,48,49,50,52/E:(1,2)(3,4,5)(7,8)(11,12)(17,18)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;d6s7;d8s9;s12d13;d10s16;s11;s20;;;;;s24;s22s25;s24s25;;;;;;s17;s18;;s23;s29s30s37;s34;s36s39;s31s32s33;s14d15;s19d20;s26s27s36;s21s37;s22s41;s23s39;d21;d22;d23;s40;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s45;s46;s47;s51;s44;/rC:8.2123,-2.5125,0;;7.2123,-2.5101,0;8.7195,-1.6506,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.7144,-1.6369,0;8.2215,-.7774,0;.8707,1.5185,0;3.4805,-.0073,0;15.7214,5.5916,0;16.5764,4.082,0;16.596,6.087,0;17.4511,4.5774,0;1.7371,0,0;7.2164,-.7661,0;15.716,4.5916,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;9.6264,4.7605,0;5.7229,2.1235,0;11.8069,1.9803,0;12.1206,3.6867,0;10.8182,2.1621,0;11.132,3.8685,0;12.453,2.7435,0;5.6008,4.3562,0;4.2367,4.7295,0;7.9169,6.7798,0;8.2675,5.4097,0;9.2869,7.1304,0;6.3495,.7541,0;14.8459,4.0988,0;8.9556,2.2402,0;5.2275,2.9921,0;4.7321,3.8608,0;7.2182,1.2494,0;8.0869,1.7448,0;8.7772,6.2701,0;17.4653,5.5824,0;2.6125,1.5125,0;10.4758,3.1071,0;4.3588,2.4968,0;9.6376,5.7604,0;6.7229,2.1181,0;5.2168,.9922,0;8.7548,4.2702,0;5.2183,1.2601,0;8.5823,.8761,0;13.9758,3.606,0;8.46,-2.9469,0;-.4326,-.2506,0;6.9606,-2.9421,0;9.2195,-1.654,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.2144,-1.6357,0;8.4751,-.3465,0;.8707,2.0185,0;3.9121,-.2597,0;15.2901,5.8446,0;16.5716,3.582,0;16.5987,6.587,0;17.8813,4.3225,0;12.2385,1.728,0;11.6329,1.5116,0;12.1247,4.1867,0;12.6138,3.769,0;10.8156,1.6621,0;10.3255,2.0769,0;11.3073,4.3367,0;12.772,2.3585,0;5.8485,3.9218,0;5.3531,4.7905,0;6.0351,4.6039,0;4.6711,4.9772,0;3.8024,4.4818,0;3.9891,5.1638,0;8.1717,7.21,0;7.662,6.3496,0;7.4867,7.0346,0;7.8374,5.6646,0;8.6977,5.1549,0;8.0127,4.9796,0;9.7171,6.8756,0;8.8568,7.3853,0;9.5418,7.5606,0;6.1019,1.1884,0;5.9152,.5064,0;15.0923,3.6637,0;14.5995,4.5339,0;8.7079,2.6745,0;9.2033,1.8058,0;5.6618,3.2398,0;4.2978,3.6131,0;7.4659,.8151,0;7.8392,2.1792,0;3.9271,2.7491,0;10.0734,6.0055,0;6.9752,2.5498,0;9.0823,.8735,0;10.1579,3.4931,0;
Duplicates	ChEBI177549_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p7.sdf