CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105606_s0_p7_t0 (5807)

Formula C₂₈H₃₅N₆O₄

MW 519.62

InChIKey IDGQZNYHJUDSLV-YUTIGVIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 5.3247

PSA 110.51

MR 151.327

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.69436

PM7_Total_Energy_ev -6198.98188

PM7_Electronic_Energy_ev -60402.84312

PM7_Dipole_Debye 19.58008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.361

PM7_LUMO_Energy_ev -3.443

PM7_COSMO_Area_square_ang 523.11

PM7_COSMO_Volue_cubic_ang 651.64

PM7_Electron_Affinity_ev 3.443

PM7_Ionization_Energy_ev 12.361

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -7.902

PM7_Electronigativity_ev 7.902

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 7.001749719668087

OPENEYE_Name (4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-phenyl-4-(1,2,4-triazol-1-yl)butyl]piperidin-1-ium-4-yl]carbamate

SMILES c1ccc(cc1)C(CC[NH+]2CCC(CC2)N(C(=O)OCc3ccc(cc3)N(=O)=O)CC=C)Cn4cncn4

Canonical_SMILES C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@H+](CC1)CC[C@H](c1ccccc1)Cn1cncn1

InChI 1/C28H34N6O4/c1-2-15-33(28(35)38-20-23-8-10-27(11-9-23)34(36)37)26-13-17-31(18-14-26)16-12-25(19-32-22-29-21-30-32)24-6-4-3-5-7-24/h2-11,21-22,25-26H,1,12-20H2/p+1/fC28H35N6O4/h31H/q+1

InChI_3D 1S/C28H34N6O4/c1-2-15-33(28(35)38-20-23-8-10-27(11-9-23)34(36)37)26-13-17-31(18-14-26)16-12-25(19-32-22-29-21-30-32)24-6-4-3-5-7-24/h2-11,21-22,25-26H,1,12-20H2/p+1/t25-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,25,18,19,24,26,20,21,27,23,13,14,10,11,28,22,12,17,29,30,31,32,33,34,36,35,37,38/E:(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(36,37)/F:m/E:m/CRV:34.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;d15;;;;s18;s19;s18s19;s10;s16;;s25;;s11s25s27;s13d14;d13;s20s21s26;s14s27s30;s17s22s24;s12;d34;d17;d34;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s14;/rC:.4598,7.3011,0;.6382,6.3171,0;-.4796,7.644,0;-.1305,5.6695,0;-1.2484,6.9964,0;5.3604,-2.3588,0;5.0608,-.6499,0;6.3505,-2.1852,0;6.0509,-.4763,0;4.7206,-1.5902,0;-1.0777,6.0058,0;6.7007,-1.2431,0;-5.0802,7.2671,0;-3.4664,7.3795,0;-.5473,-3.3931,0;.4377,-3.2204,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.7356,-1.7629,0;.7807,-2.281,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-4.3133,7.9112,0;-4.7068,6.3378,0;0,2.0104,0;-3.7047,6.4079,0;1.1236,-1.3417,0;7.6857,-1.0704,0;8.3278,-1.837,0;2.4515,-.2296,0;8.0287,-.131,0;2.7506,-1.9356,0;.8422,7.6233,0;1.1086,6.1477,0;-.5667,8.1364,0;-.0413,5.1775,0;-1.7181,7.1679,0;5.1882,-2.8282,0;4.7392,-.267,0;6.6704,-2.5695,0;6.2209,-.0061,0;-5.5652,7.3885,0;-.7187,-3.8628,0;-.8683,-3.0098,0;.7587,-3.6037,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.6492,-1.2705,0;3.8219,-2.2554,0;.311,-2.1096,0;1.2503,-2.4525,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;-3.003,7.5672,0;

Duplicates CHEMBL105606_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105606_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105606_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105606_s0_p7_t0.sdf

Formula	C₂₈H₃₅N₆O₄
MW	519.62
InChIKey	IDGQZNYHJUDSLV-YUTIGVIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	5.3247
PSA	110.51
MR	151.327
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.69436
PM7_Total_Energy_ev	-6198.98188
PM7_Electronic_Energy_ev	-60402.84312
PM7_Dipole_Debye	19.58008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.361
PM7_LUMO_Energy_ev	-3.443
PM7_COSMO_Area_square_ang	523.11
PM7_COSMO_Volue_cubic_ang	651.64
PM7_Electron_Affinity_ev	3.443
PM7_Ionization_Energy_ev	12.361
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-7.902
PM7_Electronigativity_ev	7.902
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	7.001749719668087
OPENEYE_Name	(4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-phenyl-4-(1,2,4-triazol-1-yl)butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)C(CC[NH+]2CCC(CC2)N(C(=O)OCc3ccc(cc3)N(=O)=O)CC=C)Cn4cncn4
Canonical_SMILES	C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@H+](CC1)CC[C@H](c1ccccc1)Cn1cncn1
InChI	1/C28H34N6O4/c1-2-15-33(28(35)38-20-23-8-10-27(11-9-23)34(36)37)26-13-17-31(18-14-26)16-12-25(19-32-22-29-21-30-32)24-6-4-3-5-7-24/h2-11,21-22,25-26H,1,12-20H2/p+1/fC28H35N6O4/h31H/q+1
InChI_3D	1S/C28H34N6O4/c1-2-15-33(28(35)38-20-23-8-10-27(11-9-23)34(36)37)26-13-17-31(18-14-26)16-12-25(19-32-22-29-21-30-32)24-6-4-3-5-7-24/h2-11,21-22,25-26H,1,12-20H2/p+1/t25-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,25,18,19,24,26,20,21,27,23,13,14,10,11,28,22,12,17,29,30,31,32,33,34,36,35,37,38/E:(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(36,37)/F:m/E:m/CRV:34.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;d15;;;;s18;s19;s18s19;s10;s16;;s25;;s11s25s27;s13d14;d13;s20s21s26;s14s27s30;s17s22s24;s12;d34;d17;d34;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s14;/rC:.4598,7.3011,0;.6382,6.3171,0;-.4796,7.644,0;-.1305,5.6695,0;-1.2484,6.9964,0;5.3604,-2.3588,0;5.0608,-.6499,0;6.3505,-2.1852,0;6.0509,-.4763,0;4.7206,-1.5902,0;-1.0777,6.0058,0;6.7007,-1.2431,0;-5.0802,7.2671,0;-3.4664,7.3795,0;-.5473,-3.3931,0;.4377,-3.2204,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.7356,-1.7629,0;.7807,-2.281,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-4.3133,7.9112,0;-4.7068,6.3378,0;0,2.0104,0;-3.7047,6.4079,0;1.1236,-1.3417,0;7.6857,-1.0704,0;8.3278,-1.837,0;2.4515,-.2296,0;8.0287,-.131,0;2.7506,-1.9356,0;.8422,7.6233,0;1.1086,6.1477,0;-.5667,8.1364,0;-.0413,5.1775,0;-1.7181,7.1679,0;5.1882,-2.8282,0;4.7392,-.267,0;6.6704,-2.5695,0;6.2209,-.0061,0;-5.5652,7.3885,0;-.7187,-3.8628,0;-.8683,-3.0098,0;.7587,-3.6037,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.6492,-1.2705,0;3.8219,-2.2554,0;.311,-2.1096,0;1.2503,-2.4525,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;-3.003,7.5672,0;
Duplicates	CHEMBL105606_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105606_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105606_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105606_s0_p7_t0.sdf