CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191627_p0 (2533966)

Formula C₁₉H₂₅N₃O₂

MW 327.43

InChIKey RMQJMMQMUYDLNC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.152

PSA 46.62

MR 103.359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.15788

PM7_Total_Energy_ev -3818.95237

PM7_Electronic_Energy_ev -30738.03994

PM7_Dipole_Debye 3.80728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.94

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 356.86

PM7_COSMO_Volue_cubic_ang 406.16

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 7.94

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 2.510865852824511

OPENEYE_Name 6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1~{H}-pyrrolo[2,3-b]quinoline

SMILES c1c2cc(c(cc2nc3c1CCN3)OCCCN4CCCC4)OC

Canonical_SMILES COc1cc2cc3CCNc3nc2cc1OCCCN1CCCC1

InChI 1/C19H25N3O2/c1-23-17-12-15-11-14-5-6-20-19(14)21-16(15)13-18(17)24-10-4-9-22-7-2-3-8-22/h11-13H,2-10H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H25N3O2/c1-23-17-12-15-11-14-5-6-20-19(14)21-16(15)13-18(17)24-10-4-9-22-7-2-3-8-22/h11-13H,2-10H2,1H3,(H,20,21)

AuxInfo 1/1/N:16,11,12,17,10,13,14,15,18,19,1,2,3,5,4,6,7,8,9,21,20,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3s4;d2;d3s7;d5;s5;;s11;s10;s11;s12;;;s17;s17;d6s9;s9s13;s14s15s18;s7s16;s8s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:2.6012,.5067,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4722,-1.0081,0;4.4313,.3108,0;-1.3606,-7.0495,0;-.3591,-7.0496,0;5.0234,-.5047,0;-1.667,-6.0976,0;-.0472,-6.0978,0;-2.3826,.3681,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;2.6037,-1.5046,0;4.4307,-1.3199,0;-.8596,-5.5069,0;-1.5181,.8706,0;-.8653,-1.5069,0;2.6005,1.0067,0;.8679,1.0078,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;-1.3088,-7.5468,0;-1.8499,-7.1525,0;.1298,-7.1544,0;-.4118,-7.5468,0;5.3951,-.1703,0;5.3949,-.8394,0;-2.1239,-6.3007,0;-1.9176,-5.665,0;.2033,-5.6651,0;.4092,-6.302,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;4.585,-1.7955,0;

Duplicates CHEMBL5191627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191627_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191627_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191627_p0.sdf

Formula	C₁₉H₂₅N₃O₂
MW	327.43
InChIKey	RMQJMMQMUYDLNC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.152
PSA	46.62
MR	103.359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.15788
PM7_Total_Energy_ev	-3818.95237
PM7_Electronic_Energy_ev	-30738.03994
PM7_Dipole_Debye	3.80728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.94
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	356.86
PM7_COSMO_Volue_cubic_ang	406.16
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	7.94
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	2.510865852824511
OPENEYE_Name	6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1~{H}-pyrrolo[2,3-b]quinoline
SMILES	c1c2cc(c(cc2nc3c1CCN3)OCCCN4CCCC4)OC
Canonical_SMILES	COc1cc2cc3CCNc3nc2cc1OCCCN1CCCC1
InChI	1/C19H25N3O2/c1-23-17-12-15-11-14-5-6-20-19(14)21-16(15)13-18(17)24-10-4-9-22-7-2-3-8-22/h11-13H,2-10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H25N3O2/c1-23-17-12-15-11-14-5-6-20-19(14)21-16(15)13-18(17)24-10-4-9-22-7-2-3-8-22/h11-13H,2-10H2,1H3,(H,20,21)
AuxInfo	1/1/N:16,11,12,17,10,13,14,15,18,19,1,2,3,5,4,6,7,8,9,21,20,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3s4;d2;d3s7;d5;s5;;s11;s10;s11;s12;;;s17;s17;d6s9;s9s13;s14s15s18;s7s16;s8s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:2.6012,.5067,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4722,-1.0081,0;4.4313,.3108,0;-1.3606,-7.0495,0;-.3591,-7.0496,0;5.0234,-.5047,0;-1.667,-6.0976,0;-.0472,-6.0978,0;-2.3826,.3681,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;2.6037,-1.5046,0;4.4307,-1.3199,0;-.8596,-5.5069,0;-1.5181,.8706,0;-.8653,-1.5069,0;2.6005,1.0067,0;.8679,1.0078,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;-1.3088,-7.5468,0;-1.8499,-7.1525,0;.1298,-7.1544,0;-.4118,-7.5468,0;5.3951,-.1703,0;5.3949,-.8394,0;-2.1239,-6.3007,0;-1.9176,-5.665,0;.2033,-5.6651,0;.4092,-6.302,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;4.585,-1.7955,0;
Duplicates	CHEMBL5191627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191627_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191627_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191627_p0.sdf