CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195628 (2538363)

Formula C₂₀H₂₁NO₂

MW 307.39

InChIKey HYTCVMJOLJCYRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.7554

PSA 41.49

MR 95.9837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.94009

PM7_Total_Energy_ev -3515.79318

PM7_Electronic_Energy_ev -27847.19737

PM7_Dipole_Debye 1.2973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.757

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 330.91

PM7_COSMO_Volue_cubic_ang 375.39

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 7.757

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -3.891

PM7_Electronigativity_ev 3.891

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 1.9580808329022246

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

SMILES c1cc(cc(c1)O)C2C3CC=CC3c4cccc(c4N2)OCC

Canonical_SMILES CCOc1cccc2c1N[C@@H](c1cccc(c1)O)[C@@H]1[C@H]2C=CC1

InChI 1/C20H21NO2/c1-2-23-18-11-5-10-17-15-8-4-9-16(15)19(21-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,21-22H,2,9H2,1H3

InChI_3D 1S/C20H21NO2/c1-2-23-18-11-5-10-17-15-8-4-9-16(15)19(21-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,21-22H,2,9H2,1H3/t15-,16+,19+/m1/s1

AuxInfo 1/0/N:19,20,1,13,2,3,5,14,15,4,6,7,8,11,16,18,9,12,17,10,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d9;d5s7;d6s10;;d13;s13;s9s14;s8;s15s16s17;;s19;s10s17;s11;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s22;/rC:5.4032,-2.7561,0;0,1.0056,0;5.0574,-1.8178,0;.8679,1.5134,0;4.758,-3.5269,0;;3.4276,-2.4132,0;4.0729,-1.6424,0;1.7358,1.0056,0;1.7371,0,0;3.7669,-3.3594,0;.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;2.6038,-.4989,0;3.125,-4.1262,0;.8676,-1.4978,0;5.8959,-2.8417,0;-.4337,1.2543,0;5.3783,-1.4344,0;.8679,2.0134,0;4.931,-3.996,0;-.4327,-.2506,0;2.9354,-2.3255,0;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;3.2966,-4.5958,0;

Duplicates CHEMBL5195628

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195628.sdf

Formula	C₂₀H₂₁NO₂
MW	307.39
InChIKey	HYTCVMJOLJCYRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.7554
PSA	41.49
MR	95.9837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.94009
PM7_Total_Energy_ev	-3515.79318
PM7_Electronic_Energy_ev	-27847.19737
PM7_Dipole_Debye	1.2973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.757
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	330.91
PM7_COSMO_Volue_cubic_ang	375.39
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	7.757
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-3.891
PM7_Electronigativity_ev	3.891
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	1.9580808329022246
OPENEYE_Name	3-[(3~{a}~{S},4~{R},9~{b}~{R})-6-ethoxy-3~{a},4,5,9~{b}-tetrahydro-3~{H}-cyclopenta[c]quinolin-4-yl]phenol
SMILES	c1cc(cc(c1)O)C2C3CC=CC3c4cccc(c4N2)OCC
Canonical_SMILES	CCOc1cccc2c1N[C@@H](c1cccc(c1)O)[C@@H]1[C@H]2C=CC1
InChI	1/C20H21NO2/c1-2-23-18-11-5-10-17-15-8-4-9-16(15)19(21-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,21-22H,2,9H2,1H3
InChI_3D	1S/C20H21NO2/c1-2-23-18-11-5-10-17-15-8-4-9-16(15)19(21-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,21-22H,2,9H2,1H3/t15-,16+,19+/m1/s1
AuxInfo	1/0/N:19,20,1,13,2,3,5,14,15,4,6,7,8,11,16,18,9,12,17,10,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d9;d5s7;d6s10;;d13;s13;s9s14;s8;s15s16s17;;s19;s10s17;s11;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s22;/rC:5.4032,-2.7561,0;0,1.0056,0;5.0574,-1.8178,0;.8679,1.5134,0;4.758,-3.5269,0;;3.4276,-2.4132,0;4.0729,-1.6424,0;1.7358,1.0056,0;1.7371,0,0;3.7669,-3.3594,0;.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;2.6038,-.4989,0;3.125,-4.1262,0;.8676,-1.4978,0;5.8959,-2.8417,0;-.4337,1.2543,0;5.3783,-1.4344,0;.8679,2.0134,0;4.931,-3.996,0;-.4327,-.2506,0;2.9354,-2.3255,0;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;3.2966,-4.5958,0;
Duplicates	CHEMBL5195628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195628.sdf