CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106436_t0 (6786)

Formula C₃₃H₂₂N₃

MW 460.56

InChIKey JMJXJKCYWCIQSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.73

logP 7.2909

PSA 21.92

MR 148.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 361.49862

PM7_Total_Energy_ev -4898.66165

PM7_Electronic_Energy_ev -49113.29905

PM7_Dipole_Debye 1.99386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.493

PM7_LUMO_Energy_ev -4.552

PM7_COSMO_Area_square_ang 436.15

PM7_COSMO_Volue_cubic_ang 553.33

PM7_Electron_Affinity_ev 4.552

PM7_Ionization_Energy_ev 11.493

PM7_Energy_Gap_ev 6.941

PM7_Global_Hardness_ev 3.4705

PM7_Global_Softness_ev 0.28814291888776833

PM7_Chemical_Potential_ev -8.0225

PM7_Electronigativity_ev 8.0225

PM7_Back_Donation_Energy_ev -0.867625

PM7_Electrophilicity_ev 9.272512065984728

OPENEYE_Name 11-benzyl-13-phenyl-3,11-diaza-4-azoniahexacyclo[13.7.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{19,23}]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene

SMILES c1ccc(cc1)c2c-3c(n[n+]4c2n(c5c4cccc5)Cc6ccccc6)-c7cccc8c7c3ccc8

Canonical_SMILES c1ccc(cc1)c1c2c3cccc4c3c(c2n[n+]2c1n(Cc1ccccc1)c1c2cccc1)ccc4

InChI 1/C33H22N3/c1-3-11-22(12-4-1)21-35-27-19-7-8-20-28(27)36-33(35)30(24-13-5-2-6-14-24)31-25-17-9-15-23-16-10-18-26(29(23)25)32(31)34-36/h1-20H,21H2/q+1

InChI_3D 1S/C33H22N3/c1-3-11-22(12-4-1)21-35-27-19-7-8-20-28(27)36-33(35)30(24-13-5-2-6-14-24)31-25-17-9-15-23-16-10-18-26(29(23)25)32(31)34-36/h1-20H,21H2/q+1

AuxInfo 1/0/N:2,1,5,6,3,4,7,8,9,10,17,18,13,14,11,12,15,16,19,20,33,28,21,23,24,25,29,30,22,27,26,31,32,34,35,36/E:(3,4)(5,6)(11,12)(13,14)/CRV:36+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;d9;d10;s3;d4;s9;s10;s5;d6;s7;s8;s11s12;d21;d13s14;d15s22;d16s22;s24;s23d26;d17s18;d19;d20s29;s25s26;s27;s28;d31;s29s32s33;s30d32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;/rC:;4.6482,.0747,0;-.8675,.4975,0;.8675,.4975,0;3.6482,.0718,0;5.1508,.9393,0;3.4587,7.0476,0;2.7156,7.7167,0;-3.2183,2.9333,0;-3.5804,6.3784,0;-3.8061,3.7423,0;-3.9872,5.4649,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2238,3.0378,0;-2.5859,6.483,0;3.1456,.9423,0;4.6482,1.8098,0;3.2508,6.0694,0;1.7645,7.4077,0;-3.3994,4.6559,0;-2.4049,4.7604,0;0,2.0104,0;-1.8171,3.9514,0;-1.9981,5.6739,0;-.866,4.2604,0;0,3.7604,0;3.643,1.8158,0;2.2998,5.7604,0;1.5566,6.4295,0;-1.0036,5.5694,0;.8985,4.9514,0;2.768,3.3313,0;-.2605,6.2385,0;1.893,4.8469,0;.6906,5.9295,0;0,-.5,0;4.8982,-.3583,0;-1.3001,.2469,0;1.3001,.2469,0;3.3988,-.3616,0;5.6508,.9386,0;3.9343,7.2021,0;2.8195,8.2058,0;-3.4217,2.4765,0;-3.8743,6.7829,0;-4.3034,3.6901,0;-4.4844,5.4126,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9299,2.6333,0;-2.3825,6.9397,0;2.6456,.9409,0;4.8994,2.2421,0;3.6224,5.7348,0;1.393,7.7422,0;2.335,3.0813,0;3.201,3.5813,0;

Duplicates CHEMBL106436_t0;CHEMBL106436_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106436_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106436_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106436_t0.sdf

Formula	C₃₃H₂₂N₃
MW	460.56
InChIKey	JMJXJKCYWCIQSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.73
logP	7.2909
PSA	21.92
MR	148.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	361.49862
PM7_Total_Energy_ev	-4898.66165
PM7_Electronic_Energy_ev	-49113.29905
PM7_Dipole_Debye	1.99386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.493
PM7_LUMO_Energy_ev	-4.552
PM7_COSMO_Area_square_ang	436.15
PM7_COSMO_Volue_cubic_ang	553.33
PM7_Electron_Affinity_ev	4.552
PM7_Ionization_Energy_ev	11.493
PM7_Energy_Gap_ev	6.941
PM7_Global_Hardness_ev	3.4705
PM7_Global_Softness_ev	0.28814291888776833
PM7_Chemical_Potential_ev	-8.0225
PM7_Electronigativity_ev	8.0225
PM7_Back_Donation_Energy_ev	-0.867625
PM7_Electrophilicity_ev	9.272512065984728
OPENEYE_Name	11-benzyl-13-phenyl-3,11-diaza-4-azoniahexacyclo[13.7.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{19,23}]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene
SMILES	c1ccc(cc1)c2c-3c(n[n+]4c2n(c5c4cccc5)Cc6ccccc6)-c7cccc8c7c3ccc8
Canonical_SMILES	c1ccc(cc1)c1c2c3cccc4c3c(c2n[n+]2c1n(Cc1ccccc1)c1c2cccc1)ccc4
InChI	1/C33H22N3/c1-3-11-22(12-4-1)21-35-27-19-7-8-20-28(27)36-33(35)30(24-13-5-2-6-14-24)31-25-17-9-15-23-16-10-18-26(29(23)25)32(31)34-36/h1-20H,21H2/q+1
InChI_3D	1S/C33H22N3/c1-3-11-22(12-4-1)21-35-27-19-7-8-20-28(27)36-33(35)30(24-13-5-2-6-14-24)31-25-17-9-15-23-16-10-18-26(29(23)25)32(31)34-36/h1-20H,21H2/q+1
AuxInfo	1/0/N:2,1,5,6,3,4,7,8,9,10,17,18,13,14,11,12,15,16,19,20,33,28,21,23,24,25,29,30,22,27,26,31,32,34,35,36/E:(3,4)(5,6)(11,12)(13,14)/CRV:36+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;d9;d10;s3;d4;s9;s10;s5;d6;s7;s8;s11s12;d21;d13s14;d15s22;d16s22;s24;s23d26;d17s18;d19;d20s29;s25s26;s27;s28;d31;s29s32s33;s30d32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;/rC:;4.6482,.0747,0;-.8675,.4975,0;.8675,.4975,0;3.6482,.0718,0;5.1508,.9393,0;3.4587,7.0476,0;2.7156,7.7167,0;-3.2183,2.9333,0;-3.5804,6.3784,0;-3.8061,3.7423,0;-3.9872,5.4649,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2238,3.0378,0;-2.5859,6.483,0;3.1456,.9423,0;4.6482,1.8098,0;3.2508,6.0694,0;1.7645,7.4077,0;-3.3994,4.6559,0;-2.4049,4.7604,0;0,2.0104,0;-1.8171,3.9514,0;-1.9981,5.6739,0;-.866,4.2604,0;0,3.7604,0;3.643,1.8158,0;2.2998,5.7604,0;1.5566,6.4295,0;-1.0036,5.5694,0;.8985,4.9514,0;2.768,3.3313,0;-.2605,6.2385,0;1.893,4.8469,0;.6906,5.9295,0;0,-.5,0;4.8982,-.3583,0;-1.3001,.2469,0;1.3001,.2469,0;3.3988,-.3616,0;5.6508,.9386,0;3.9343,7.2021,0;2.8195,8.2058,0;-3.4217,2.4765,0;-3.8743,6.7829,0;-4.3034,3.6901,0;-4.4844,5.4126,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9299,2.6333,0;-2.3825,6.9397,0;2.6456,.9409,0;4.8994,2.2421,0;3.6224,5.7348,0;1.393,7.7422,0;2.335,3.0813,0;3.201,3.5813,0;
Duplicates	CHEMBL106436_t0;CHEMBL106436_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106436_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106436_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106436_t0.sdf