CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107503_s0_p7 (8013)

Formula C₂₃H₃₁N₄O₂

MW 395.52

InChIKey FLUORPLKDHALHQ-AJUBVUGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.0565

PSA 58.9

MR 122.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.04372

PM7_Total_Energy_ev -4572.26841

PM7_Electronic_Energy_ev -40460.44453

PM7_Dipole_Debye 10.69709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 425.21

PM7_COSMO_Volue_cubic_ang 493.64

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -7.112

PM7_Electronigativity_ev 7.112

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 7.108002248454188

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

SMILES c1ccnc(c1)N2CC[NH+](CC2)CCNC(=O)C3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2C(=O)NCC[NH+]1CCN(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)/p+1/fC23H31N4O2/h25-26H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;11.8597,4.0576,0;-.8675,.4975,0;10.8679,3.8921,0;12.5036,3.2851,0;.8675,.4975,0;-.8675,1.5027,0;10.5263,2.9463,0;11.1691,2.1729,0;12.1556,2.347,0;.8675,1.5027,0;7.8152,3.0938,0;10.8228,1.2348,0;9.8328,1.0621,0;9.19,1.8355,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;9.5371,2.7815,0;13.7813,1.7497,0;5.2007,2.6878,0;6.1847,2.5094,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;7.1686,2.3309,0;7.4777,4.0352,0;12.796,1.579,0;0,-.5,0;12.0336,4.5264,0;-1.3001,.2469,0;10.5478,4.2762,0;12.9964,3.3695,0;1.3001,.2469,0;-1.3012,1.7514,0;10.8214,.7348,0;11.3148,1.1462,0;9.3989,.8137,0;10.0026,.5918,0;8.7578,2.0869,0;8.8671,1.4538,0;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;9.5407,3.2815,0;13.696,2.2424,0;13.8667,1.257,0;14.274,1.835,0;5.1115,2.1958,0;5.29,3.1798,0;6.2739,3.0013,0;6.0955,2.0174,0;7.3374,1.8602,0;3.6503,3.4698,0;

Duplicates CHEMBL107503_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p7.sdf

Formula	C₂₃H₃₁N₄O₂
MW	395.52
InChIKey	FLUORPLKDHALHQ-AJUBVUGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.0565
PSA	58.9
MR	122.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.04372
PM7_Total_Energy_ev	-4572.26841
PM7_Electronic_Energy_ev	-40460.44453
PM7_Dipole_Debye	10.69709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	425.21
PM7_COSMO_Volue_cubic_ang	493.64
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-7.112
PM7_Electronigativity_ev	7.112
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	7.108002248454188
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[2-[4-(2-pyridyl)piperazin-1-ium-1-yl]ethyl]tetralin-1-carboxamide
SMILES	c1ccnc(c1)N2CC[NH+](CC2)CCNC(=O)C3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C(=O)NCC[NH+]1CCN(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)/p+1/fC23H31N4O2/h25-26H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;11.8597,4.0576,0;-.8675,.4975,0;10.8679,3.8921,0;12.5036,3.2851,0;.8675,.4975,0;-.8675,1.5027,0;10.5263,2.9463,0;11.1691,2.1729,0;12.1556,2.347,0;.8675,1.5027,0;7.8152,3.0938,0;10.8228,1.2348,0;9.8328,1.0621,0;9.19,1.8355,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;9.5371,2.7815,0;13.7813,1.7497,0;5.2007,2.6878,0;6.1847,2.5094,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;7.1686,2.3309,0;7.4777,4.0352,0;12.796,1.579,0;0,-.5,0;12.0336,4.5264,0;-1.3001,.2469,0;10.5478,4.2762,0;12.9964,3.3695,0;1.3001,.2469,0;-1.3012,1.7514,0;10.8214,.7348,0;11.3148,1.1462,0;9.3989,.8137,0;10.0026,.5918,0;8.7578,2.0869,0;8.8671,1.4538,0;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;9.5407,3.2815,0;13.696,2.2424,0;13.8667,1.257,0;14.274,1.835,0;5.1115,2.1958,0;5.29,3.1798,0;6.2739,3.0013,0;6.0955,2.0174,0;7.3374,1.8602,0;3.6503,3.4698,0;
Duplicates	CHEMBL107503_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107503_s0_p7.sdf