CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103816_s0_p0 (3926)

Formula C₂₃H₃₀N₂

MW 334.5

InChIKey RWYOXWWPQFYBCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.03

logP 4.4149

PSA 6.48

MR 111.183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.11671

PM7_Total_Energy_ev -3598.91973

PM7_Electronic_Energy_ev -32355.44871

PM7_Dipole_Debye 4.50325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.657

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 371.73

PM7_COSMO_Volue_cubic_ang 445.47

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 7.657

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -3.617

PM7_Electronigativity_ev 3.617

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 1.6191446782178218

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

SMILES c1ccc(cc1)CN2CCC3(c4cc(ccc4CC2C3C)N(C)C)C

Canonical_SMILES C[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)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

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/t17-,22+,23-/m1/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.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;4.9529,3.2755,0;4.0723,1.7632,0;-.3576,-2.4055,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.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;5.385,3.0239,0;4.5208,3.5271,0;

Duplicates CHEMBL103816_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p0.sdf

Formula	C₂₃H₃₀N₂
MW	334.5
InChIKey	RWYOXWWPQFYBCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.03
logP	4.4149
PSA	6.48
MR	111.183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.11671
PM7_Total_Energy_ev	-3598.91973
PM7_Electronic_Energy_ev	-32355.44871
PM7_Dipole_Debye	4.50325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.657
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	371.73
PM7_COSMO_Volue_cubic_ang	445.47
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	7.657
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-3.617
PM7_Electronigativity_ev	3.617
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	1.6191446782178218
OPENEYE_Name	(1~{R},10~{R},13~{S})-10-benzyl-~{N},~{N},1,13-tetramethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-amine
SMILES	c1ccc(cc1)CN2CCC3(c4cc(ccc4CC2C3C)N(C)C)C
Canonical_SMILES	C[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)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
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/t17-,22+,23-/m1/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.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;4.9529,3.2755,0;4.0723,1.7632,0;-.3576,-2.4055,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.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;5.385,3.0239,0;4.5208,3.5271,0;
Duplicates	CHEMBL103816_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103816_s0_p0.sdf