CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103816_s0_p7 (3927)

Formula C₂₃H₃₁N₂

MW 335.51

InChIKey RWYOXWWPQFYBCZ-UCEBEMDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 4.6291

PSA 7.68

MR 112.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.33167

PM7_Total_Energy_ev -3606.75949

PM7_Electronic_Energy_ev -32848.47902

PM7_Dipole_Debye 4.48113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.217

PM7_LUMO_Energy_ev -3.529

PM7_COSMO_Area_square_ang 371.56

PM7_COSMO_Volue_cubic_ang 445.77

PM7_Electron_Affinity_ev 3.529

PM7_Ionization_Energy_ev 10.217

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -6.873

PM7_Electronigativity_ev 6.873

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 7.063117374401914

OPENEYE_Name (1~{R},9~{S},10~{R},13~{S})-10-benzyl-~{N},~{N},1,13-tetramethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-amine

SMILES c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)N(C)C)C

Canonical_SMILES C[C@@H]1[C@@H]2Cc3c([C@]1(C)CC[N@@H+]2Cc1ccccc1)cc(cc3)N(C)C

InChI 1/C23H30N2/c1-17-22-14-19-10-11-20(24(3)4)15-21(19)23(17,2)12-13-25(22)16-18-8-6-5-7-9-18/h5-11,15,17,22H,12-14,16H2,1-4H3/p+1/fC23H31N2/h25H/q+1

InChI_3D 1S/C23H30N2/c1-17-22-14-19-10-11-20(24(3)4)15-21(19)23(17,2)12-13-25(22)16-18-8-6-5-7-9-18/h5-11,15,17,22H,12-14,16H2,1-4H3/p+1/t17-,22+,23-/m1/s1

AuxInfo 1/1/N:19,20,21,22,1,2,3,5,6,4,7,14,15,13,8,23,16,11,9,12,10,17,18,25,24/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;;;s11;s15s17s23;s12s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;.1434,-3.271,0;-1.3576,-2.4066,0;3.7781,3.4883,0;4.0723,1.7632,0;-.3576,-2.4055,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;.5761,-3.0205,0;-.2894,-3.5215,0;.3939,-3.7037,0;-1.357,-2.9066,0;-1.3582,-1.9066,0;-1.8576,-2.4072,0;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;

Duplicates CHEMBL103816_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p7.sdf

Formula	C₂₃H₃₁N₂
MW	335.51
InChIKey	RWYOXWWPQFYBCZ-UCEBEMDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	4.6291
PSA	7.68
MR	112.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.33167
PM7_Total_Energy_ev	-3606.75949
PM7_Electronic_Energy_ev	-32848.47902
PM7_Dipole_Debye	4.48113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.217
PM7_LUMO_Energy_ev	-3.529
PM7_COSMO_Area_square_ang	371.56
PM7_COSMO_Volue_cubic_ang	445.77
PM7_Electron_Affinity_ev	3.529
PM7_Ionization_Energy_ev	10.217
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-6.873
PM7_Electronigativity_ev	6.873
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	7.063117374401914
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-10-benzyl-~{N},~{N},1,13-tetramethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-amine
SMILES	c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)N(C)C)C
Canonical_SMILES	C[C@@H]1[C@@H]2Cc3c([C@]1(C)CC[N@@H+]2Cc1ccccc1)cc(cc3)N(C)C
InChI	1/C23H30N2/c1-17-22-14-19-10-11-20(24(3)4)15-21(19)23(17,2)12-13-25(22)16-18-8-6-5-7-9-18/h5-11,15,17,22H,12-14,16H2,1-4H3/p+1/fC23H31N2/h25H/q+1
InChI_3D	1S/C23H30N2/c1-17-22-14-19-10-11-20(24(3)4)15-21(19)23(17,2)12-13-25(22)16-18-8-6-5-7-9-18/h5-11,15,17,22H,12-14,16H2,1-4H3/p+1/t17-,22+,23-/m1/s1
AuxInfo	1/1/N:19,20,21,22,1,2,3,5,6,4,7,14,15,13,8,23,16,11,9,12,10,17,18,25,24/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;;;s11;s15s17s23;s12s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;.1434,-3.271,0;-1.3576,-2.4066,0;3.7781,3.4883,0;4.0723,1.7632,0;-.3576,-2.4055,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;.5761,-3.0205,0;-.2894,-3.5215,0;.3939,-3.7037,0;-1.357,-2.9066,0;-1.3582,-1.9066,0;-1.8576,-2.4072,0;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;
Duplicates	CHEMBL103816_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p7.sdf