CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103319_s0_p7_t0 (3428)

Formula C₂₁H₂₆NO

MW 308.44

InChIKey KQCFXKSRTUOXPG-DBGKQDBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.2847

PSA 21.51

MR 99.1297

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.47478

PM7_Total_Energy_ev -3401.96039

PM7_Electronic_Energy_ev -28851.97267

PM7_Dipole_Debye 8.48505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.323

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 333.39

PM7_COSMO_Volue_cubic_ang 399.71

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 12.323

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -8.1145

PM7_Electronigativity_ev 8.1145

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 7.822871599144588

OPENEYE_Name (1~{R},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-dien-4-one

SMILES c1ccc(cc1)C[NH+]2CCC3(C4=C(C=CC(=O)C4)CC2C3C)C

Canonical_SMILES O=C1C=CC2=C(C1)[C@]1(C)CC[N@@H+]([C@@H](C2)[C@H]1C)Cc1ccccc1

InChI 1/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,15,20H,10-14H2,1-2H3/p+1/fC21H26NO/h22H/q+1

InChI_3D 1S/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,15,20H,10-14H2,1-2H3/p+1/t15-,20+,21-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,7,8,14,15,12,13,21,16,6,9,11,10,17,18,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s9;s10s11;;s14;;s12s16;s10s14s16;s16;s18;s6;s15s17s21;d11;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;4.3798,5.1204,0;2.6695,4.8287,0;3.61,4.4741,0;.514,.889,0;;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;1.5455,-.8888,0;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;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;4.8492,4.9481,0;2.2837,4.5106,0;.2637,1.3218,0;-.5,-.0004,0;1.5709,1.9428,0;2.1274,2.2653,0;2.0161,-1.0576,0;1.4599,-1.3814,0;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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;

Duplicates CHEMBL103319_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p7_t0.sdf

Formula	C₂₁H₂₆NO
MW	308.44
InChIKey	KQCFXKSRTUOXPG-DBGKQDBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.2847
PSA	21.51
MR	99.1297
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.47478
PM7_Total_Energy_ev	-3401.96039
PM7_Electronic_Energy_ev	-28851.97267
PM7_Dipole_Debye	8.48505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.323
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	333.39
PM7_COSMO_Volue_cubic_ang	399.71
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	12.323
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-8.1145
PM7_Electronigativity_ev	8.1145
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	7.822871599144588
OPENEYE_Name	(1~{R},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-dien-4-one
SMILES	c1ccc(cc1)C[NH+]2CCC3(C4=C(C=CC(=O)C4)CC2C3C)C
Canonical_SMILES	O=C1C=CC2=C(C1)[C@]1(C)CC[N@@H+]([C@@H](C2)[C@H]1C)Cc1ccccc1
InChI	1/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,15,20H,10-14H2,1-2H3/p+1/fC21H26NO/h22H/q+1
InChI_3D	1S/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,15,20H,10-14H2,1-2H3/p+1/t15-,20+,21-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,7,8,14,15,12,13,21,16,6,9,11,10,17,18,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s9;s10s11;;s14;;s12s16;s10s14s16;s16;s18;s6;s15s17s21;d11;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;4.3798,5.1204,0;2.6695,4.8287,0;3.61,4.4741,0;.514,.889,0;;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;1.5455,-.8888,0;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;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;4.8492,4.9481,0;2.2837,4.5106,0;.2637,1.3218,0;-.5,-.0004,0;1.5709,1.9428,0;2.1274,2.2653,0;2.0161,-1.0576,0;1.4599,-1.3814,0;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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;
Duplicates	CHEMBL103319_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p7_t0.sdf