CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13054_p7 (10818)

Formula C₄₇H₅₅N₆O₃

MW 751.99

InChIKey BQZUYCCCNXOADJ-LBENLGFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.59

logP 6.61488

PSA 92.4

MR 239.083

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.58783

PM7_Total_Energy_ev -8511.24638

PM7_Electronic_Energy_ev -102780.33006

PM7_Dipole_Debye 17.83078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 777.63

PM7_COSMO_Volue_cubic_ang 967.8

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 5.51

PM7_Global_Hardness_ev 2.755

PM7_Global_Softness_ev 0.3629764065335753

PM7_Chemical_Potential_ev -6.892

PM7_Electronigativity_ev 6.892

PM7_Back_Donation_Energy_ev -0.68875

PM7_Electrophilicity_ev 8.620628675136116

OPENEYE_Name (~{E})-~{N}-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-~{N}-[(1~{S})-1-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-2-oxo-ethyl]-3-(4-~{tert}-butylphenyl)prop-2-enamide

SMILES C(#N)c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)C(Cc3ccccc3)N(C(=O)C=Cc4ccc(cc4)C(C)(C)C)Cc5ccc(cc5)N6CCN(CC6)C(=O)C

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1

InChI 1/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/p+1/fC47H55N6O3/h49H/q+1

InChI_3D 1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/p+1/b23-18+/t44-/m0/s1

AuxInfo 1/1/N:39,40,41,42,2,3,4,9,10,5,6,11,12,7,8,15,16,26,13,14,17,18,27,37,38,35,36,33,34,31,32,43,1,44,45,29,20,21,19,22,23,24,25,46,28,30,47,48,52,50,49,51,53,55,54,56/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s3;d4;d5;s6;d7;s8;;;d15;s16;s1s5d6;s7d8;d9s10;s11d12;s15d16;s13d14;s17d18;s20;w26;s27;;;;;s31;s32;;;s35;s36;s29;;;;s21;s22;s23;s30s43;s24s40s41s42;t1;s25s31s32;s29s33s34;s30s35s36;s37s38s44;s28s45s46;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s52;/rC:9.6492,-9.6032,0;-.6468,-10.8806,0;.3532,-10.8835,0;-1.1493,-10.016,0;9.0628,-7.9749,0;7.945,-9.3019,0;-2.5953,-5.2605,0;-1.7278,-3.758,0;.8558,-10.013,0;-.6467,-9.1455,0;8.294,-7.3273,0;7.1762,-8.6543,0;-3.4658,-4.7579,0;-2.5983,-3.2554,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;1.7349,-2.7553,0;8.8844,-8.9589,0;-1.7307,-4.758,0;.3584,-9.1396,0;7.3468,-7.6637,0;.8674,-4.258,0;-3.4717,-3.7528,0;.8674,-2.2476,0;-.8647,-5.258,0;-.8647,-6.258,0;.0014,-6.758,0;.8674,2.5126,0;2.2334,-5.892,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.731,-6.7594,0;3.731,-5.0246,0;4.7361,-6.7594,0;4.7361,-5.0246,0;1.7334,3.0126,0;-4.8378,-4.1188,0;-3.8378,-2.3868,0;-5.2038,-2.7528,0;1.2334,-7.624,0;6.582,-7.0194,0;.8674,-5.258,0;1.7334,-6.758,0;-4.3378,-3.2528,0;10.414,-10.2474,0;.8674,-.4976,0;.8674,1.5126,0;3.2334,-5.892,0;5.2436,-5.892,0;.8674,-6.258,0;.0014,-7.758,0;.0014,3.0126,0;1.7334,-5.0259,0;-.8968,-11.3136,0;.6026,-11.3169,0;-1.6493,-10.0168,0;9.5332,-7.8055,0;7.858,-9.7942,0;-2.5946,-5.7605,0;-1.2944,-3.5086,0;1.3558,-10.0145,0;-.898,-8.7132,0;8.3832,-6.8353,0;6.7066,-8.8258,0;-3.8981,-5.0092,0;-2.5968,-2.7554,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;2.1686,-2.5066,0;-.4316,-5.008,0;-1.2977,-6.508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.2609,-6.9295,0;3.8174,-7.2519,0;3.8174,-4.5321,0;3.2609,-4.8544,0;4.6483,-7.2516,0;5.2053,-6.9322,0;5.2053,-4.8518,0;4.6484,-4.5323,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;-4.4047,-4.3688,0;-5.2708,-3.8688,0;-5.0878,-4.5518,0;-4.2708,-2.1368,0;-3.4047,-2.6368,0;-3.5878,-1.9538,0;-5.4538,-3.1858,0;-4.9538,-2.3198,0;-5.6368,-2.5028,0;1.6664,-7.874,0;.8004,-7.374,0;6.9042,-6.637,0;6.2599,-7.4018,0;1.3674,-5.258,0;.3674,-5.258,0;2.1664,-7.008,0;5.626,-5.5698,0;

Duplicates DB13054_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13054_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13054_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13054_p7.sdf

Formula	C₄₇H₅₅N₆O₃
MW	751.99
InChIKey	BQZUYCCCNXOADJ-LBENLGFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.59
logP	6.61488
PSA	92.4
MR	239.083
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.58783
PM7_Total_Energy_ev	-8511.24638
PM7_Electronic_Energy_ev	-102780.33006
PM7_Dipole_Debye	17.83078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	777.63
PM7_COSMO_Volue_cubic_ang	967.8
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	5.51
PM7_Global_Hardness_ev	2.755
PM7_Global_Softness_ev	0.3629764065335753
PM7_Chemical_Potential_ev	-6.892
PM7_Electronigativity_ev	6.892
PM7_Back_Donation_Energy_ev	-0.68875
PM7_Electrophilicity_ev	8.620628675136116
OPENEYE_Name	(~{E})-~{N}-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-~{N}-[(1~{S})-1-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-2-oxo-ethyl]-3-(4-~{tert}-butylphenyl)prop-2-enamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)C(Cc3ccccc3)N(C(=O)C=Cc4ccc(cc4)C(C)(C)C)Cc5ccc(cc5)N6CCN(CC6)C(=O)C
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1
InChI	1/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/p+1/fC47H55N6O3/h49H/q+1
InChI_3D	1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/p+1/b23-18+/t44-/m0/s1
AuxInfo	1/1/N:39,40,41,42,2,3,4,9,10,5,6,11,12,7,8,15,16,26,13,14,17,18,27,37,38,35,36,33,34,31,32,43,1,44,45,29,20,21,19,22,23,24,25,46,28,30,47,48,52,50,49,51,53,55,54,56/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s3;d4;d5;s6;d7;s8;;;d15;s16;s1s5d6;s7d8;d9s10;s11d12;s15d16;s13d14;s17d18;s20;w26;s27;;;;;s31;s32;;;s35;s36;s29;;;;s21;s22;s23;s30s43;s24s40s41s42;t1;s25s31s32;s29s33s34;s30s35s36;s37s38s44;s28s45s46;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s52;/rC:9.6492,-9.6032,0;-.6468,-10.8806,0;.3532,-10.8835,0;-1.1493,-10.016,0;9.0628,-7.9749,0;7.945,-9.3019,0;-2.5953,-5.2605,0;-1.7278,-3.758,0;.8558,-10.013,0;-.6467,-9.1455,0;8.294,-7.3273,0;7.1762,-8.6543,0;-3.4658,-4.7579,0;-2.5983,-3.2554,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;1.7349,-2.7553,0;8.8844,-8.9589,0;-1.7307,-4.758,0;.3584,-9.1396,0;7.3468,-7.6637,0;.8674,-4.258,0;-3.4717,-3.7528,0;.8674,-2.2476,0;-.8647,-5.258,0;-.8647,-6.258,0;.0014,-6.758,0;.8674,2.5126,0;2.2334,-5.892,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.731,-6.7594,0;3.731,-5.0246,0;4.7361,-6.7594,0;4.7361,-5.0246,0;1.7334,3.0126,0;-4.8378,-4.1188,0;-3.8378,-2.3868,0;-5.2038,-2.7528,0;1.2334,-7.624,0;6.582,-7.0194,0;.8674,-5.258,0;1.7334,-6.758,0;-4.3378,-3.2528,0;10.414,-10.2474,0;.8674,-.4976,0;.8674,1.5126,0;3.2334,-5.892,0;5.2436,-5.892,0;.8674,-6.258,0;.0014,-7.758,0;.0014,3.0126,0;1.7334,-5.0259,0;-.8968,-11.3136,0;.6026,-11.3169,0;-1.6493,-10.0168,0;9.5332,-7.8055,0;7.858,-9.7942,0;-2.5946,-5.7605,0;-1.2944,-3.5086,0;1.3558,-10.0145,0;-.898,-8.7132,0;8.3832,-6.8353,0;6.7066,-8.8258,0;-3.8981,-5.0092,0;-2.5968,-2.7554,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;2.1686,-2.5066,0;-.4316,-5.008,0;-1.2977,-6.508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.2609,-6.9295,0;3.8174,-7.2519,0;3.8174,-4.5321,0;3.2609,-4.8544,0;4.6483,-7.2516,0;5.2053,-6.9322,0;5.2053,-4.8518,0;4.6484,-4.5323,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;-4.4047,-4.3688,0;-5.2708,-3.8688,0;-5.0878,-4.5518,0;-4.2708,-2.1368,0;-3.4047,-2.6368,0;-3.5878,-1.9538,0;-5.4538,-3.1858,0;-4.9538,-2.3198,0;-5.6368,-2.5028,0;1.6664,-7.874,0;.8004,-7.374,0;6.9042,-6.637,0;6.2599,-7.4018,0;1.3674,-5.258,0;.3674,-5.258,0;2.1664,-7.008,0;5.626,-5.5698,0;
Duplicates	DB13054_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13054_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13054_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13054_p7.sdf