CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107503_s0_p0 (8012)

Formula C₂₃H₃₀N₄O₂

MW 394.52

InChIKey FLUORPLKDHALHQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.8423

PSA 57.7

MR 121.365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.65901

PM7_Total_Energy_ev -4564.86378

PM7_Electronic_Energy_ev -38773.90661

PM7_Dipole_Debye 2.83708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 429.27

PM7_COSMO_Volue_cubic_ang 493.28

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.136

PM7_Electronigativity_ev 4.136

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.004041237113402

OPENEYE_Name (1~{R})-5-methoxy-~{N}-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]tetralin-1-carboxamide

SMILES c1ccnc(c1)N2CCN(CC2)CCNC(=O)C3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2C(=O)NCCN1CCN(CC1)c1ccccn1

InChI 1/C23H30N4O2/c1-29-21-9-5-6-18-19(21)7-4-8-20(18)23(28)25-12-13-26-14-16-27(17-15-26)22-10-2-3-11-24-22/h2-3,5-6,9-11,20H,4,7-8,12-17H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H30N4O2/c1-29-21-9-5-6-18-19(21)7-4-8-20(18)23(28)25-12-13-26-14-16-27(17-15-26)22-10-2-3-11-24-22/h2-3,5-6,9-11,20H,4,7-8,12-17H2,1H3,(H,25,28)/t20-/m1/s1

AuxInfo 1/1/N:21,1,3,14,2,4,13,15,5,6,7,23,22,18,19,16,17,8,9,20,10,11,12,24,27,26,25,28,29/E:(14,15)(16,17)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;;s9;s13;s14;;;s16;s17;s8s12s15;;;s22;d7s11;s11s16s17;s18s19s22;s12s23;d12;s10s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:;10.2182,5.9377,0;-.8675,.4975,0;9.2281,5.7618,0;10.5664,6.8812,0;.8675,.4975,0;-.8675,1.5027,0;8.5897,6.5387,0;8.9367,7.4826,0;9.9245,7.6487,0;.8675,1.5027,0;6.0843,5.4924,0;8.2963,8.2508,0;7.3057,8.0822,0;6.9587,7.1383,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;7.6024,6.3629,0;9.8918,10.0594,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;5.2197,5.995,0;10.5309,9.2903,0;0,-.5,0;10.5389,5.5542,0;-1.3001,.2469,0;9.055,5.2927,0;11.059,6.9665,0;1.3001,.2469,0;-1.3012,1.7514,0;8.1277,8.7215,0;8.7304,8.499,0;6.8137,8.1711,0;7.3082,8.5822,0;6.6356,6.7567,0;6.5267,7.3899,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.7731,5.893,0;9.5072,9.7398,0;10.2764,10.3789,0;9.5723,10.444,0;4.0976,3.9313,0;4.5951,3.0638,0;4.9651,4.4287,0;5.4626,3.5612,0;6.5136,4.2412,0;

Duplicates CHEMBL107503_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p0.sdf

Formula	C₂₃H₃₀N₄O₂
MW	394.52
InChIKey	FLUORPLKDHALHQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.8423
PSA	57.7
MR	121.365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.65901
PM7_Total_Energy_ev	-4564.86378
PM7_Electronic_Energy_ev	-38773.90661
PM7_Dipole_Debye	2.83708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	429.27
PM7_COSMO_Volue_cubic_ang	493.28
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.136
PM7_Electronigativity_ev	4.136
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.004041237113402
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]tetralin-1-carboxamide
SMILES	c1ccnc(c1)N2CCN(CC2)CCNC(=O)C3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C(=O)NCCN1CCN(CC1)c1ccccn1
InChI	1/C23H30N4O2/c1-29-21-9-5-6-18-19(21)7-4-8-20(18)23(28)25-12-13-26-14-16-27(17-15-26)22-10-2-3-11-24-22/h2-3,5-6,9-11,20H,4,7-8,12-17H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H30N4O2/c1-29-21-9-5-6-18-19(21)7-4-8-20(18)23(28)25-12-13-26-14-16-27(17-15-26)22-10-2-3-11-24-22/h2-3,5-6,9-11,20H,4,7-8,12-17H2,1H3,(H,25,28)/t20-/m1/s1
AuxInfo	1/1/N:21,1,3,14,2,4,13,15,5,6,7,23,22,18,19,16,17,8,9,20,10,11,12,24,27,26,25,28,29/E:(14,15)(16,17)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;;s9;s13;s14;;;s16;s17;s8s12s15;;;s22;d7s11;s11s16s17;s18s19s22;s12s23;d12;s10s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:;10.2182,5.9377,0;-.8675,.4975,0;9.2281,5.7618,0;10.5664,6.8812,0;.8675,.4975,0;-.8675,1.5027,0;8.5897,6.5387,0;8.9367,7.4826,0;9.9245,7.6487,0;.8675,1.5027,0;6.0843,5.4924,0;8.2963,8.2508,0;7.3057,8.0822,0;6.9587,7.1383,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;7.6024,6.3629,0;9.8918,10.0594,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;5.2197,5.995,0;10.5309,9.2903,0;0,-.5,0;10.5389,5.5542,0;-1.3001,.2469,0;9.055,5.2927,0;11.059,6.9665,0;1.3001,.2469,0;-1.3012,1.7514,0;8.1277,8.7215,0;8.7304,8.499,0;6.8137,8.1711,0;7.3082,8.5822,0;6.6356,6.7567,0;6.5267,7.3899,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.7731,5.893,0;9.5072,9.7398,0;10.2764,10.3789,0;9.5723,10.444,0;4.0976,3.9313,0;4.5951,3.0638,0;4.9651,4.4287,0;5.4626,3.5612,0;6.5136,4.2412,0;
Duplicates	CHEMBL107503_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p0.sdf