CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104144_p0 (4283)

Formula C₂₃H₂₄N₂O₃

MW 376.45

InChIKey VKJKMBSENXEVKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.0451

PSA 46.72

MR 114.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.35325

PM7_Total_Energy_ev -4404.91803

PM7_Electronic_Energy_ev -36088.90856

PM7_Dipole_Debye 3.44899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 394.11

PM7_COSMO_Volue_cubic_ang 450.47

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.1083472308456477

OPENEYE_Name 3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)C3=CCN(CC3)CCOc4cccc5c4OCCO5

Canonical_SMILES C(Oc1cccc2c1OCCO2)CN1CCC(=CC1)c1c[nH]c2c1cccc2

InChI 1/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2

InChI_3D 1S/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,15,18,17,19,22,23,20,21,8,16,9,10,11,14,12,13,24,25,28,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d12;d7s13;;s10d15;s15;s16;s18;;s20;;s22;s8s11;s17s19s22;s12s20;s13s21;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;0,1.0058,0;3.5211,-8.4701,0;.868,-.4978,0;.868,1.5138,0;2.5363,-8.267,0;4.1938,-7.7225,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2308,-7.309,0;2.9026,-6.5605,0;3.8817,-6.7719,0;3.9815,-1.4687,0;3.0028,-1.2636,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;.9376,-6.1482,0;1.6094,-5.3998,0;3.9329,-4.1267,0;4.2419,-5.0778,0;2.6938,1.3169,0;3.6239,-3.1756,0;1.2486,-7.1067,0;2.5921,-5.6099,0;4.5508,-6.0288,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6771,-8.9451,0;.8677,-.9978,0;.868,2.0138,0;2.2018,-8.6387,0;4.6831,-7.8257,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;.4962,-6.383,0;.6295,-5.7545,0;1.1852,-5.1351,0;1.7969,-4.9362,0;3.4574,-4.2812,0;4.4084,-3.9722,0;4.7174,-4.9233,0;3.7663,-5.2322,0;2.8483,1.7924,0;

Duplicates CHEMBL104144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p0.sdf

Formula	C₂₃H₂₄N₂O₃
MW	376.45
InChIKey	VKJKMBSENXEVKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.0451
PSA	46.72
MR	114.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.35325
PM7_Total_Energy_ev	-4404.91803
PM7_Electronic_Energy_ev	-36088.90856
PM7_Dipole_Debye	3.44899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	394.11
PM7_COSMO_Volue_cubic_ang	450.47
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.1083472308456477
OPENEYE_Name	3-[(1~{R})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)C3=CCN(CC3)CCOc4cccc5c4OCCO5
Canonical_SMILES	C(Oc1cccc2c1OCCO2)CN1CCC(=CC1)c1c[nH]c2c1cccc2
InChI	1/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2
InChI_3D	1S/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,15,18,17,19,22,23,20,21,8,16,9,10,11,14,12,13,24,25,28,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d12;d7s13;;s10d15;s15;s16;s18;;s20;;s22;s8s11;s17s19s22;s12s20;s13s21;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;0,1.0058,0;3.5211,-8.4701,0;.868,-.4978,0;.868,1.5138,0;2.5363,-8.267,0;4.1938,-7.7225,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2308,-7.309,0;2.9026,-6.5605,0;3.8817,-6.7719,0;3.9815,-1.4687,0;3.0028,-1.2636,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;.9376,-6.1482,0;1.6094,-5.3998,0;3.9329,-4.1267,0;4.2419,-5.0778,0;2.6938,1.3169,0;3.6239,-3.1756,0;1.2486,-7.1067,0;2.5921,-5.6099,0;4.5508,-6.0288,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6771,-8.9451,0;.8677,-.9978,0;.868,2.0138,0;2.2018,-8.6387,0;4.6831,-7.8257,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;.4962,-6.383,0;.6295,-5.7545,0;1.1852,-5.1351,0;1.7969,-4.9362,0;3.4574,-4.2812,0;4.4084,-3.9722,0;4.7174,-4.9233,0;3.7663,-5.2322,0;2.8483,1.7924,0;
Duplicates	CHEMBL104144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104144_p0.sdf