CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198525 (2541447)

Formula C₂₁H₂₀N₂O

MW 316.4

InChIKey GICZBCKFFMMFOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.92148

PSA 45.05

MR 98.6757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.25434

PM7_Total_Energy_ev -3515.3703

PM7_Electronic_Energy_ev -28052.28484

PM7_Dipole_Debye 3.85646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.909

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 346.21

PM7_COSMO_Volue_cubic_ang 393.41

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 7.909

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 2.702061634153237

OPENEYE_Name 4-[(3~{a}~{S},4~{R},9~{b}~{R})-6-ethoxy-3~{a},4,5,9~{b}-tetrahydro-3~{H}-cyclopenta[c]quinolin-4-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)C2C3CC=CC3c4cccc(c4N2)OCC

Canonical_SMILES CCOc1cccc2c1N[C@@H](c1ccc(cc1)C#N)[C@@H]1[C@H]2C=CC1

InChI 1/C21H20N2O/c1-2-24-19-8-4-7-18-16-5-3-6-17(16)20(23-21(18)19)15-11-9-14(13-22)10-12-15/h3-5,7-12,16-17,20,23H,2,6H2,1H3

InChI_3D 1S/C21H20N2O/c1-2-24-19-8-4-7-18-16-5-3-6-17(16)20(23-21(18)19)15-11-9-14(13-22)10-12-15/h3-5,7-12,16-17,20,23H,2,6H2,1H3/t16-,17+,20+/m1/s1

AuxInfo 1/0/N:20,21,14,2,15,16,5,8,3,4,6,7,1,9,10,17,19,11,13,18,12,22,23,24/E:(9,10)(11,12)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;s1s3d4;s6d7;s5;d11;d8s12;;d14;s14;s11s15;s10;s16s17s18;;s20;t1;s12s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s23;/rC:5.1017,-4.4716,0;0,1.0056,0;3.7746,-3.3607,0;5.4052,-2.7678,0;.8679,1.5134,0;3.4311,-2.416,0;5.0616,-1.8231,0;;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;3.817,2.5999,0;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;-.8648,-2.4972,0;.0014,-1.9975,0;5.4434,-5.4114,0;2.6038,-.4989,0;.8676,-1.4978,0;-.4337,1.2543,0;3.4537,-3.7441,0;5.8974,-2.8555,0;.8679,2.0134,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.4327,-.2506,0;4.0684,3.0321,0;2.4806,2.8702,0;4.6578,1.9261,0;4.5166,1.272,0;2.1963,1.8057,0;3.9671,.0895,0;3.0394,.7557,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.2979,-2.7471,0;.2512,-2.4306,0;-.2485,-1.5644,0;2.6037,-.9989,0;

Duplicates CHEMBL5198525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198525.sdf

Formula	C₂₁H₂₀N₂O
MW	316.4
InChIKey	GICZBCKFFMMFOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.92148
PSA	45.05
MR	98.6757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.25434
PM7_Total_Energy_ev	-3515.3703
PM7_Electronic_Energy_ev	-28052.28484
PM7_Dipole_Debye	3.85646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.909
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	346.21
PM7_COSMO_Volue_cubic_ang	393.41
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	7.909
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	2.702061634153237
OPENEYE_Name	4-[(3~{a}~{S},4~{R},9~{b}~{R})-6-ethoxy-3~{a},4,5,9~{b}-tetrahydro-3~{H}-cyclopenta[c]quinolin-4-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C2C3CC=CC3c4cccc(c4N2)OCC
Canonical_SMILES	CCOc1cccc2c1N[C@@H](c1ccc(cc1)C#N)[C@@H]1[C@H]2C=CC1
InChI	1/C21H20N2O/c1-2-24-19-8-4-7-18-16-5-3-6-17(16)20(23-21(18)19)15-11-9-14(13-22)10-12-15/h3-5,7-12,16-17,20,23H,2,6H2,1H3
InChI_3D	1S/C21H20N2O/c1-2-24-19-8-4-7-18-16-5-3-6-17(16)20(23-21(18)19)15-11-9-14(13-22)10-12-15/h3-5,7-12,16-17,20,23H,2,6H2,1H3/t16-,17+,20+/m1/s1
AuxInfo	1/0/N:20,21,14,2,15,16,5,8,3,4,6,7,1,9,10,17,19,11,13,18,12,22,23,24/E:(9,10)(11,12)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;s1s3d4;s6d7;s5;d11;d8s12;;d14;s14;s11s15;s10;s16s17s18;;s20;t1;s12s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s23;/rC:5.1017,-4.4716,0;0,1.0056,0;3.7746,-3.3607,0;5.4052,-2.7678,0;.8679,1.5134,0;3.4311,-2.416,0;5.0616,-1.8231,0;;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;3.817,2.5999,0;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;-.8648,-2.4972,0;.0014,-1.9975,0;5.4434,-5.4114,0;2.6038,-.4989,0;.8676,-1.4978,0;-.4337,1.2543,0;3.4537,-3.7441,0;5.8974,-2.8555,0;.8679,2.0134,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.4327,-.2506,0;4.0684,3.0321,0;2.4806,2.8702,0;4.6578,1.9261,0;4.5166,1.272,0;2.1963,1.8057,0;3.9671,.0895,0;3.0394,.7557,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.2979,-2.7471,0;.2512,-2.4306,0;-.2485,-1.5644,0;2.6037,-.9989,0;
Duplicates	CHEMBL5198525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198525.sdf