CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193484 (2535982)

Formula C₁₉H₁₈N₂O

MW 290.36

InChIKey YMSMJFABPZUFCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.9582

PSA 36.36

MR 93.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.84404

PM7_Total_Energy_ev -3243.64944

PM7_Electronic_Energy_ev -24660.49587

PM7_Dipole_Debye 3.34067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.765

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 307.24

PM7_COSMO_Volue_cubic_ang 354.66

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 7.765

PM7_Energy_Gap_ev 6.659

PM7_Global_Hardness_ev 3.3295

PM7_Global_Softness_ev 0.3003453972067878

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.832375

PM7_Electrophilicity_ev 2.954446651148821

OPENEYE_Name 7-(3,4-dihydro-2~{H}-quinolin-1-ylmethyl)quinolin-8-ol

SMILES c1ccc2c(c1)CCCN2Cc3ccc4cccnc4c3O

Canonical_SMILES Oc1c(ccc2c1nccc2)CN1CCCc2c1cccc2

InChI 1/C19H18N2O/c22-19-16(10-9-15-6-3-11-20-18(15)19)13-21-12-4-7-14-5-1-2-8-17(14)21/h1-3,5-6,8-11,22H,4,7,12-13H2

InChI_3D 1S/C19H18N2O/c22-19-16(10-9-15-6-3-11-20-18(15)19)13-21-12-4-7-14-5-1-2-8-17(14)21/h1-3,5-6,8-11,22H,4,7,12-13H2

AuxInfo 1/0/N:1,2,3,17,6,4,16,8,5,7,9,18,19,11,10,12,14,13,15,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s2;s3;s4s5;d6;s7;d10;d8s11;d12s13;s11;s16;s17;s12;d9s13;s14s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0089,0;1.7788,7.0398,0;2.6454,6.5245,0;3.498,5.0155,0;.8707,-.4993,0;3.495,4.0118,0;.8707,1.5185,0;.9002,6.5443,0;2.6353,5.5212,0;1.7371,0,0;2.6183,3.5125,0;1.7565,5.0257,0;1.7414,1.0089,0;1.7446,4.0169,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;.8878,5.5334,0;2.6125,1.5125,0;.8757,3.522,0;-.4326,-.2506,0;-.4338,1.2576,0;1.7846,7.5398,0;3.0813,6.7696,0;3.9322,5.2634,0;.8712,-.9993,0;3.9269,3.7599,0;.8707,2.0185,0;.47,6.7992,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;3.1154,2.511,0;2.1154,2.514,0;.8727,3.022,0;

Duplicates CHEMBL5193484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193484.sdf

Formula	C₁₉H₁₈N₂O
MW	290.36
InChIKey	YMSMJFABPZUFCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.9582
PSA	36.36
MR	93.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.84404
PM7_Total_Energy_ev	-3243.64944
PM7_Electronic_Energy_ev	-24660.49587
PM7_Dipole_Debye	3.34067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.765
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	307.24
PM7_COSMO_Volue_cubic_ang	354.66
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	7.765
PM7_Energy_Gap_ev	6.659
PM7_Global_Hardness_ev	3.3295
PM7_Global_Softness_ev	0.3003453972067878
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.832375
PM7_Electrophilicity_ev	2.954446651148821
OPENEYE_Name	7-(3,4-dihydro-2~{H}-quinolin-1-ylmethyl)quinolin-8-ol
SMILES	c1ccc2c(c1)CCCN2Cc3ccc4cccnc4c3O
Canonical_SMILES	Oc1c(ccc2c1nccc2)CN1CCCc2c1cccc2
InChI	1/C19H18N2O/c22-19-16(10-9-15-6-3-11-20-18(15)19)13-21-12-4-7-14-5-1-2-8-17(14)21/h1-3,5-6,8-11,22H,4,7,12-13H2
InChI_3D	1S/C19H18N2O/c22-19-16(10-9-15-6-3-11-20-18(15)19)13-21-12-4-7-14-5-1-2-8-17(14)21/h1-3,5-6,8-11,22H,4,7,12-13H2
AuxInfo	1/0/N:1,2,3,17,6,4,16,8,5,7,9,18,19,11,10,12,14,13,15,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s2;s3;s4s5;d6;s7;d10;d8s11;d12s13;s11;s16;s17;s12;d9s13;s14s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0089,0;1.7788,7.0398,0;2.6454,6.5245,0;3.498,5.0155,0;.8707,-.4993,0;3.495,4.0118,0;.8707,1.5185,0;.9002,6.5443,0;2.6353,5.5212,0;1.7371,0,0;2.6183,3.5125,0;1.7565,5.0257,0;1.7414,1.0089,0;1.7446,4.0169,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;.8878,5.5334,0;2.6125,1.5125,0;.8757,3.522,0;-.4326,-.2506,0;-.4338,1.2576,0;1.7846,7.5398,0;3.0813,6.7696,0;3.9322,5.2634,0;.8712,-.9993,0;3.9269,3.7599,0;.8707,2.0185,0;.47,6.7992,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;3.1154,2.511,0;2.1154,2.514,0;.8727,3.022,0;
Duplicates	CHEMBL5193484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193484.sdf