CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105391_t0 (5594)

Formula C₂₇H₁₈N₃

MW 384.46

InChIKey YAYYCNJLGBJLHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 54

Rotat_Bonds 2

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 6.87

logP 5.6239

PSA 21.92

MR 122.712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 343.22192

PM7_Total_Energy_ev -4107.89665

PM7_Electronic_Energy_ev -35787.16485

PM7_Dipole_Debye 1.64304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.727

PM7_LUMO_Energy_ev -4.767

PM7_COSMO_Area_square_ang 389.01

PM7_COSMO_Volue_cubic_ang 455.54

PM7_Electron_Affinity_ev 4.767

PM7_Ionization_Energy_ev 11.727

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -8.247

PM7_Electronigativity_ev 8.247

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 9.771984051724138

OPENEYE_Name 11-benzyl-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)Cn2c3ccccc3[n+]4c2cc-5c(n4)-c6cccc7c6c5ccc7

Canonical_SMILES c1ccc(cc1)Cn1c2ccccc2[n+]2c1cc1c3cccc4c3c(c1n2)ccc4

InChI 1/C27H18N3/c1-2-8-18(9-3-1)17-29-23-14-4-5-15-24(23)30-25(29)16-22-20-12-6-10-19-11-7-13-21(26(19)20)27(22)28-30/h1-16H,17H2/q+1

InChI_3D 1S/C27H18N3/c1-2-8-18(9-3-1)17-29-23-14-4-5-15-24(23)30-25(29)16-22-20-12-6-10-19-11-7-13-21(26(19)20)27(22)28-30/h1-16H,17H2/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,13,8,9,10,11,14,15,16,27,22,17,19,20,21,23,24,26,18,25,28,29,30/E:(2,3)(8,9)/CRV:30+1/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;d7;s6;s7;s2;d3;s4;s5;;s8s9;d17;d10s18;d11s18;d16s19;d12s13;d14;d15s23;s20s21;s16;s22;d25;s23s26s27;s24d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;2.4563,5.1334,0;2.1473,6.0845,0;-5.1036,4.5982,0;-4.3833,7.9866,0;-5.4126,5.5492,0;-5.0525,7.2434,0;-4.1254,4.3903,0;-3.4052,7.7787,0;-.8675,1.5027,0;.8675,1.5027,0;1.7872,4.3903,0;1.1691,6.2924,0;-1.7872,4.3903,0;-4.7435,6.2924,0;-3.7653,6.0845,0;-3.4563,5.1334,0;-3.0962,6.8276,0;-2.4563,5.1334,0;0,2.0104,0;.809,4.5982,0;.5,5.5492,0;-2.1826,6.4209,0;-.809,4.5982,0;0,3.0104,0;-1.2691,6.8276,0;0,4.0104,0;-.5,5.5492,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.9454,5.0295,0;2.4818,6.456,0;-5.4381,4.2266,0;-4.5379,8.4621,0;-5.9017,5.6532,0;-5.5415,7.3474,0;-3.9709,3.9147,0;-3.0706,8.1502,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9417,3.9147,0;1.0146,6.7679,0;-1.9417,3.9147,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL105391_t0;CHEMBL105391_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105391_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105391_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105391_t0.sdf

Formula	C₂₇H₁₈N₃
MW	384.46
InChIKey	YAYYCNJLGBJLHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	54
Rotat_Bonds	2
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	6.87
logP	5.6239
PSA	21.92
MR	122.712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	343.22192
PM7_Total_Energy_ev	-4107.89665
PM7_Electronic_Energy_ev	-35787.16485
PM7_Dipole_Debye	1.64304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.727
PM7_LUMO_Energy_ev	-4.767
PM7_COSMO_Area_square_ang	389.01
PM7_COSMO_Volue_cubic_ang	455.54
PM7_Electron_Affinity_ev	4.767
PM7_Ionization_Energy_ev	11.727
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-8.247
PM7_Electronigativity_ev	8.247
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	9.771984051724138
OPENEYE_Name	11-benzyl-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)Cn2c3ccccc3[n+]4c2cc-5c(n4)-c6cccc7c6c5ccc7
Canonical_SMILES	c1ccc(cc1)Cn1c2ccccc2[n+]2c1cc1c3cccc4c3c(c1n2)ccc4
InChI	1/C27H18N3/c1-2-8-18(9-3-1)17-29-23-14-4-5-15-24(23)30-25(29)16-22-20-12-6-10-19-11-7-13-21(26(19)20)27(22)28-30/h1-16H,17H2/q+1
InChI_3D	1S/C27H18N3/c1-2-8-18(9-3-1)17-29-23-14-4-5-15-24(23)30-25(29)16-22-20-12-6-10-19-11-7-13-21(26(19)20)27(22)28-30/h1-16H,17H2/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,13,8,9,10,11,14,15,16,27,22,17,19,20,21,23,24,26,18,25,28,29,30/E:(2,3)(8,9)/CRV:30+1/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;d7;s6;s7;s2;d3;s4;s5;;s8s9;d17;d10s18;d11s18;d16s19;d12s13;d14;d15s23;s20s21;s16;s22;d25;s23s26s27;s24d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;2.4563,5.1334,0;2.1473,6.0845,0;-5.1036,4.5982,0;-4.3833,7.9866,0;-5.4126,5.5492,0;-5.0525,7.2434,0;-4.1254,4.3903,0;-3.4052,7.7787,0;-.8675,1.5027,0;.8675,1.5027,0;1.7872,4.3903,0;1.1691,6.2924,0;-1.7872,4.3903,0;-4.7435,6.2924,0;-3.7653,6.0845,0;-3.4563,5.1334,0;-3.0962,6.8276,0;-2.4563,5.1334,0;0,2.0104,0;.809,4.5982,0;.5,5.5492,0;-2.1826,6.4209,0;-.809,4.5982,0;0,3.0104,0;-1.2691,6.8276,0;0,4.0104,0;-.5,5.5492,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.9454,5.0295,0;2.4818,6.456,0;-5.4381,4.2266,0;-4.5379,8.4621,0;-5.9017,5.6532,0;-5.5415,7.3474,0;-3.9709,3.9147,0;-3.0706,8.1502,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9417,3.9147,0;1.0146,6.7679,0;-1.9417,3.9147,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL105391_t0;CHEMBL105391_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105391_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105391_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105391_t0.sdf