CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103319_s0_p0_t0 (3426)

Formula C₂₁H₂₅NO

MW 307.43

InChIKey KQCFXKSRTUOXPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.0705

PSA 20.31

MR 98.167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.90348

PM7_Total_Energy_ev -3394.52569

PM7_Electronic_Energy_ev -28385.95208

PM7_Dipole_Debye 2.30977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 333.63

PM7_COSMO_Volue_cubic_ang 399.53

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 2.70945427262166

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

SMILES c1ccc(cc1)CN2CCC3(C4=C(C=CC(=O)C4)CC2C3C)C

Canonical_SMILES O=C1C=CC2=C(C1)[C@]1(C)CCN([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

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/t15-,20+,21-/m1/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;6.4612,4.1419,0;4.9618,5.015,0;5.456,4.1397,0;.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;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;6.7109,3.7087,0;4.4619,5.0183,0;.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;5.385,3.0239,0;4.5208,3.5271,0;

Duplicates CHEMBL103319_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t0.sdf

Formula	C₂₁H₂₅NO
MW	307.43
InChIKey	KQCFXKSRTUOXPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.0705
PSA	20.31
MR	98.167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.90348
PM7_Total_Energy_ev	-3394.52569
PM7_Electronic_Energy_ev	-28385.95208
PM7_Dipole_Debye	2.30977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	333.63
PM7_COSMO_Volue_cubic_ang	399.53
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	2.70945427262166
OPENEYE_Name	(1~{R},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-dien-4-one
SMILES	c1ccc(cc1)CN2CCC3(C4=C(C=CC(=O)C4)CC2C3C)C
Canonical_SMILES	O=C1C=CC2=C(C1)[C@]1(C)CCN([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
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/t15-,20+,21-/m1/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;6.4612,4.1419,0;4.9618,5.015,0;5.456,4.1397,0;.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;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;6.7109,3.7087,0;4.4619,5.0183,0;.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;5.385,3.0239,0;4.5208,3.5271,0;
Duplicates	CHEMBL103319_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t0.sdf