CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105659_s0_p7 (5867)

Formula C₃₄H₄₁N₄O₂

MW 537.72

InChIKey BZHHPFLVFONUOE-FERLRQJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.87

logP 6.8256

PSA 51.8

MR 166.906

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.1451

PM7_Total_Energy_ev -6057.27447

PM7_Electronic_Energy_ev -62388.79591

PM7_Dipole_Debye 10.04552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.663

PM7_LUMO_Energy_ev -3.532

PM7_COSMO_Area_square_ang 561.92

PM7_COSMO_Volue_cubic_ang 698.24

PM7_Electron_Affinity_ev 3.532

PM7_Ionization_Energy_ev 10.663

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -7.0975

PM7_Electronigativity_ev 7.0975

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 7.064157376244566

OPENEYE_Name benzyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-(benzimidazol-1-yl)-3-methyl-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate

SMILES c1ccc(cc1)COC(=O)N(C2CC[NH+](CC2)CCC(c3ccccc3)(C)Cn4c5ccccc5nc4)CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC1)CC[C@](c1ccccc1)(Cn1cnc2c1cccc2)C

InChI 1/C34H40N4O2/c1-3-21-38(33(39)40-25-28-12-6-4-7-13-28)30-18-22-36(23-19-30)24-20-34(2,29-14-8-5-9-15-29)26-37-27-35-31-16-10-11-17-32(31)37/h3-17,27,30H,1,18-26H2,2H3/p+1/fC34H41N4O2/h36H/q+1

InChI_3D 1S/C34H40N4O2/c1-3-21-38(33(39)40-25-28-12-6-4-7-13-28)30-18-22-36(23-19-30)24-20-34(2,29-14-8-5-9-15-29)26-37-27-35-31-16-10-11-17-32(31)37/h3-17,27,30H,1,18-26H2,2H3/p+1/t34-/m0/s1

AuxInfo 1/1/N:20,28,21,1,2,3,4,5,6,13,14,7,8,9,10,15,16,23,24,31,30,25,26,32,29,33,19,11,12,27,17,18,22,34,35,36,37,38,39,40/E:(6,7)(8,9)(12,13)(14,15)(18,19)(22,23)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;;s11;s21;;s31;;s12s28s31s33;s17d19;s25s26s32;s18s19s33;s22s27s30;d22;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s19;/rC:-7.6627,3.6009,0;4.4741,6.7952,0;-6.7135,3.2863,0;-7.8706,4.5791,0;5.1453,6.054,0;3.4953,6.5902,0;-5.9645,3.9567,0;-7.1216,5.2495,0;4.8347,5.098,0;3.1846,5.6342,0;-6.1647,4.9417,0;3.8527,4.8832,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-2.6441,9.255,0;-3.3892,8.5881,0;-3.7243,5.9637,0;-.3171,6.1207,0;-1.7903,5.2042,0;.2139,5.2672,0;-1.2593,4.3507,0;-1.3165,6.0849,0;4.2629,2.9098,0;-5.4196,5.6086,0;-3.1842,7.6094,0;2.3609,3.5279,0;1.4098,3.837,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;-.2545,4.3778,0;2.6938,1.3168,0;-2.9792,6.6306,0;-3.5193,4.9849,0;-4.6745,6.2755,0;-8.0353,3.2674,0;4.6286,7.2707,0;-6.6117,2.7968,0;-8.3459,4.7343,0;5.6343,6.1586,0;3.1613,6.9622,0;-5.4899,3.7994,0;-7.2255,5.7386,0;5.1703,4.7274,0;2.6952,5.5317,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-2.7466,9.7444,0;-2.169,9.0991,0;-3.8643,8.744,0;-.421,6.6098,0;.1467,6.3075,0;-2.1628,4.8708,0;-2.1831,5.5136,0;.5855,5.6017,0;.6085,4.9601,0;-1.1582,3.861,0;-1.7236,4.1652,0;-1.2464,6.5799,0;4.4175,3.3854,0;4.1084,2.4343,0;4.7385,2.7553,0;-5.0861,5.236,0;-5.753,5.9812,0;-3.6736,7.5069,0;-2.6948,7.7119,0;2.2063,3.0524,0;2.5154,4.0035,0;1.2553,3.3615,0;1.5643,4.3125,0;2.5273,2.4224,0;3.4784,2.1133,0;-.3261,3.883,0;3.7858,.5022,0;

Duplicates CHEMBL105659_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105659_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105659_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105659_s0_p7.sdf

Formula	C₃₄H₄₁N₄O₂
MW	537.72
InChIKey	BZHHPFLVFONUOE-FERLRQJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.87
logP	6.8256
PSA	51.8
MR	166.906
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.1451
PM7_Total_Energy_ev	-6057.27447
PM7_Electronic_Energy_ev	-62388.79591
PM7_Dipole_Debye	10.04552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.663
PM7_LUMO_Energy_ev	-3.532
PM7_COSMO_Area_square_ang	561.92
PM7_COSMO_Volue_cubic_ang	698.24
PM7_Electron_Affinity_ev	3.532
PM7_Ionization_Energy_ev	10.663
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-7.0975
PM7_Electronigativity_ev	7.0975
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	7.064157376244566
OPENEYE_Name	benzyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-(benzimidazol-1-yl)-3-methyl-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)COC(=O)N(C2CC[NH+](CC2)CCC(c3ccccc3)(C)Cn4c5ccccc5nc4)CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC1)CC[C@](c1ccccc1)(Cn1cnc2c1cccc2)C
InChI	1/C34H40N4O2/c1-3-21-38(33(39)40-25-28-12-6-4-7-13-28)30-18-22-36(23-19-30)24-20-34(2,29-14-8-5-9-15-29)26-37-27-35-31-16-10-11-17-32(31)37/h3-17,27,30H,1,18-26H2,2H3/p+1/fC34H41N4O2/h36H/q+1
InChI_3D	1S/C34H40N4O2/c1-3-21-38(33(39)40-25-28-12-6-4-7-13-28)30-18-22-36(23-19-30)24-20-34(2,29-14-8-5-9-15-29)26-37-27-35-31-16-10-11-17-32(31)37/h3-17,27,30H,1,18-26H2,2H3/p+1/t34-/m0/s1
AuxInfo	1/1/N:20,28,21,1,2,3,4,5,6,13,14,7,8,9,10,15,16,23,24,31,30,25,26,32,29,33,19,11,12,27,17,18,22,34,35,36,37,38,39,40/E:(6,7)(8,9)(12,13)(14,15)(18,19)(22,23)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;;s11;s21;;s31;;s12s28s31s33;s17d19;s25s26s32;s18s19s33;s22s27s30;d22;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s19;/rC:-7.6627,3.6009,0;4.4741,6.7952,0;-6.7135,3.2863,0;-7.8706,4.5791,0;5.1453,6.054,0;3.4953,6.5902,0;-5.9645,3.9567,0;-7.1216,5.2495,0;4.8347,5.098,0;3.1846,5.6342,0;-6.1647,4.9417,0;3.8527,4.8832,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-2.6441,9.255,0;-3.3892,8.5881,0;-3.7243,5.9637,0;-.3171,6.1207,0;-1.7903,5.2042,0;.2139,5.2672,0;-1.2593,4.3507,0;-1.3165,6.0849,0;4.2629,2.9098,0;-5.4196,5.6086,0;-3.1842,7.6094,0;2.3609,3.5279,0;1.4098,3.837,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;-.2545,4.3778,0;2.6938,1.3168,0;-2.9792,6.6306,0;-3.5193,4.9849,0;-4.6745,6.2755,0;-8.0353,3.2674,0;4.6286,7.2707,0;-6.6117,2.7968,0;-8.3459,4.7343,0;5.6343,6.1586,0;3.1613,6.9622,0;-5.4899,3.7994,0;-7.2255,5.7386,0;5.1703,4.7274,0;2.6952,5.5317,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-2.7466,9.7444,0;-2.169,9.0991,0;-3.8643,8.744,0;-.421,6.6098,0;.1467,6.3075,0;-2.1628,4.8708,0;-2.1831,5.5136,0;.5855,5.6017,0;.6085,4.9601,0;-1.1582,3.861,0;-1.7236,4.1652,0;-1.2464,6.5799,0;4.4175,3.3854,0;4.1084,2.4343,0;4.7385,2.7553,0;-5.0861,5.236,0;-5.753,5.9812,0;-3.6736,7.5069,0;-2.6948,7.7119,0;2.2063,3.0524,0;2.5154,4.0035,0;1.2553,3.3615,0;1.5643,4.3125,0;2.5273,2.4224,0;3.4784,2.1133,0;-.3261,3.883,0;3.7858,.5022,0;
Duplicates	CHEMBL105659_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105659_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105659_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105659_s0_p7.sdf