CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196745_p7 (2539568)

Formula C₁₉H₁₉N₂O

MW 291.37

InChIKey NCIKKPFLWPYOGB-QCOCTRDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.6508

PSA 37.56

MR 93.4587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.25509

PM7_Total_Energy_ev -3251.07016

PM7_Electronic_Energy_ev -24996.41517

PM7_Dipole_Debye 3.76393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.004

PM7_LUMO_Energy_ev -4.161

PM7_COSMO_Area_square_ang 312.47

PM7_COSMO_Volue_cubic_ang 359.49

PM7_Electron_Affinity_ev 4.161

PM7_Ionization_Energy_ev 12.004

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -8.0825

PM7_Electronigativity_ev 8.0825

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 8.329313559862298

OPENEYE_Name 7-[[(2~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]quinolin-8-ol

SMILES c1ccc2c(c1)CC[NH+](C2)Cc3ccc4cccnc4c3O

Canonical_SMILES Oc1c(ccc2c1nccc2)C[N@@H+]1CCc2c(C1)cccc2

InChI 1/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2/p+1/fC19H19N2O/h21H/q+1

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

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,16,9,18,17,19,11,10,12,13,14,15,20,21,22/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4s5;d6;d7s11;s8;d10;d13s14;s11;s12;s16;s13;d9s14;s17s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;s21;/rC:;0,1.0089,0;4.8676,7.1807,0;5.5035,6.3983,0;5.7838,4.6879,0;.8707,-.4993,0;.8707,1.5185,0;5.4351,3.7468,0;3.872,7.0184,0;5.1483,5.46,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;4.1525,5.2977,0;3.7937,4.3548,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0927,2.6424,0;3.512,6.0736,0;3.4848,1.0014,0;2.8074,4.1896,0;-.4326,-.2506,0;-.4338,1.2576,0;5.0453,7.648,0;5.9971,6.4782,0;6.2768,4.771,0;.8712,-.9993,0;.8707,2.0185,0;5.7537,3.3614,0;3.556,7.4058,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.5615,2.4687,0;3.6238,2.8161,0;2.6323,3.7213,0;3.9768,.9121,0;

Duplicates CHEMBL5196745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p7.sdf

Formula	C₁₉H₁₉N₂O
MW	291.37
InChIKey	NCIKKPFLWPYOGB-QCOCTRDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.6508
PSA	37.56
MR	93.4587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.25509
PM7_Total_Energy_ev	-3251.07016
PM7_Electronic_Energy_ev	-24996.41517
PM7_Dipole_Debye	3.76393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.004
PM7_LUMO_Energy_ev	-4.161
PM7_COSMO_Area_square_ang	312.47
PM7_COSMO_Volue_cubic_ang	359.49
PM7_Electron_Affinity_ev	4.161
PM7_Ionization_Energy_ev	12.004
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-8.0825
PM7_Electronigativity_ev	8.0825
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	8.329313559862298
OPENEYE_Name	7-[[(2~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]quinolin-8-ol
SMILES	c1ccc2c(c1)CC[NH+](C2)Cc3ccc4cccnc4c3O
Canonical_SMILES	Oc1c(ccc2c1nccc2)C[N@@H+]1CCc2c(C1)cccc2
InChI	1/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2/p+1/fC19H19N2O/h21H/q+1
InChI_3D	1S/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2/p+1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,16,9,18,17,19,11,10,12,13,14,15,20,21,22/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4s5;d6;d7s11;s8;d10;d13s14;s11;s12;s16;s13;d9s14;s17s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;s21;/rC:;0,1.0089,0;4.8676,7.1807,0;5.5035,6.3983,0;5.7838,4.6879,0;.8707,-.4993,0;.8707,1.5185,0;5.4351,3.7468,0;3.872,7.0184,0;5.1483,5.46,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;4.1525,5.2977,0;3.7937,4.3548,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0927,2.6424,0;3.512,6.0736,0;3.4848,1.0014,0;2.8074,4.1896,0;-.4326,-.2506,0;-.4338,1.2576,0;5.0453,7.648,0;5.9971,6.4782,0;6.2768,4.771,0;.8712,-.9993,0;.8707,2.0185,0;5.7537,3.3614,0;3.556,7.4058,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.5615,2.4687,0;3.6238,2.8161,0;2.6323,3.7213,0;3.9768,.9121,0;
Duplicates	CHEMBL5196745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p7.sdf