CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192746_p0 (2535173)

Formula C₂₂H₂₆N₂

MW 318.46

InChIKey NPKNCFBIEFXRQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.5435

PSA 6.48

MR 107.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.62415

PM7_Total_Energy_ev -3425.14113

PM7_Electronic_Energy_ev -29811.59703

PM7_Dipole_Debye 2.98831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.615

PM7_LUMO_Energy_ev 0.444

PM7_COSMO_Area_square_ang 348.94

PM7_COSMO_Volue_cubic_ang 412.09

PM7_Electron_Affinity_ev -0.444

PM7_Ionization_Energy_ev 7.615

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -3.5855

PM7_Electronigativity_ev 3.5855

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 1.5952115957314803

OPENEYE_Name (6~{R},7~{R},10~{R},11~{R})-10-(p-tolylmethyl)-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(16),12,14-triene

SMILES c1ccc2c(c1)C3C(CCN3Cc4ccc(cc4)C)C5N2CCC5

Canonical_SMILES Cc1ccc(cc1)CN1CC[C@H]2[C@@H]1c1ccccc1N1[C@@H]2CCC1

InChI 1/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3

InChI_3D 1S/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3/t19-,21-,22+/m1/s1

AuxInfo 1/0/N:21,1,2,13,3,8,14,4,5,6,7,15,16,17,22,10,11,9,19,12,20,18,24,23/E:(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;;s13;s15;s9;s15s18;s14s19;s10;s11;s12s16s20;s17s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:3.0743,3.2313,0;3.7435,3.9745,0;2.0962,3.4392,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4344,4.9255,0;1.7872,4.3903,0;;0,2.0104,0;2.4563,5.1334,0;1.9781,7.6936,0;1.0646,7.2869,0;-.5,5.5492,0;2.6473,6.9505,0;-.809,4.5982,0;.809,4.5982,0;.5,5.5492,0;1.1691,6.2924,0;0,-1,0;0,3.0104,0;2.1473,6.0845,0;0,4.0104,0;3.2288,2.7558,0;4.2325,3.8705,0;1.7616,3.0676,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.769,5.2971,0;1.7281,8.1267,0;2.3827,7.9875,0;.5755,7.183,0;.9101,7.7624,0;-.9891,5.6532,0;-.4477,6.0465,0;2.9818,7.3221,0;3.0518,6.6566,0;-1.059,4.1652,0;-1.2658,4.8016,0;.913,4.1091,0;.9891,5.4453,0;.6936,6.4469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL5192746_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p0.sdf

Formula	C₂₂H₂₆N₂
MW	318.46
InChIKey	NPKNCFBIEFXRQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.5435
PSA	6.48
MR	107.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.62415
PM7_Total_Energy_ev	-3425.14113
PM7_Electronic_Energy_ev	-29811.59703
PM7_Dipole_Debye	2.98831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.615
PM7_LUMO_Energy_ev	0.444
PM7_COSMO_Area_square_ang	348.94
PM7_COSMO_Volue_cubic_ang	412.09
PM7_Electron_Affinity_ev	-0.444
PM7_Ionization_Energy_ev	7.615
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-3.5855
PM7_Electronigativity_ev	3.5855
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	1.5952115957314803
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-10-(p-tolylmethyl)-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(16),12,14-triene
SMILES	c1ccc2c(c1)C3C(CCN3Cc4ccc(cc4)C)C5N2CCC5
Canonical_SMILES	Cc1ccc(cc1)CN1CC[C@H]2[C@@H]1c1ccccc1N1[C@@H]2CCC1
InChI	1/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3
InChI_3D	1S/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3/t19-,21-,22+/m1/s1
AuxInfo	1/0/N:21,1,2,13,3,8,14,4,5,6,7,15,16,17,22,10,11,9,19,12,20,18,24,23/E:(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;;s13;s15;s9;s15s18;s14s19;s10;s11;s12s16s20;s17s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:3.0743,3.2313,0;3.7435,3.9745,0;2.0962,3.4392,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4344,4.9255,0;1.7872,4.3903,0;;0,2.0104,0;2.4563,5.1334,0;1.9781,7.6936,0;1.0646,7.2869,0;-.5,5.5492,0;2.6473,6.9505,0;-.809,4.5982,0;.809,4.5982,0;.5,5.5492,0;1.1691,6.2924,0;0,-1,0;0,3.0104,0;2.1473,6.0845,0;0,4.0104,0;3.2288,2.7558,0;4.2325,3.8705,0;1.7616,3.0676,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.769,5.2971,0;1.7281,8.1267,0;2.3827,7.9875,0;.5755,7.183,0;.9101,7.7624,0;-.9891,5.6532,0;-.4477,6.0465,0;2.9818,7.3221,0;3.0518,6.6566,0;-1.059,4.1652,0;-1.2658,4.8016,0;.913,4.1091,0;.9891,5.4453,0;.6936,6.4469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL5192746_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p0.sdf