CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104345_p7 (4508)

Formula C₂₅H₂₅N₂O₂

MW 385.48

InChIKey UXKKAOOCOPLVSF-KKVWVKSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 3.4777

PSA 47.84

MR 119.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.4387

PM7_Total_Energy_ev -4364.02024

PM7_Electronic_Energy_ev -38901.17867

PM7_Dipole_Debye 8.94168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.436

PM7_LUMO_Energy_ev -3.891

PM7_COSMO_Area_square_ang 399.58

PM7_COSMO_Volue_cubic_ang 480.32

PM7_Electron_Affinity_ev 3.891

PM7_Ionization_Energy_ev 11.436

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -7.6635

PM7_Electronigativity_ev 7.6635

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 7.783861133200795

OPENEYE_Name (2-methoxyphenyl)methyl-[(2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2C[NH2+]Cc4ccccc4OC)C

Canonical_SMILES COc1ccccc1C[NH2+]Cc1c(c2ccccc2)c2ccccc2c(=O)n1C

InChI 1/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3/p+1/fC25H25N2O2/h26H/q+1

InChI_3D 1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,3,6,4,5,7,8,9,12,10,11,13,24,25,14,17,15,16,21,18,19,20,27,26,28,29/E:(4,5)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;s16;d19;;;s17;s21;s20s21s22;s24s25;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s27;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;7.7879,-3.5368,0;8.6596,-3.0467,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;6.9247,-3.0319,0;8.6683,-2.0416,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.9333,-2.0267,0;7.8051,-1.5265,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;8.684,-.0339,0;6.0701,-1.5219,0;4.3437,-.5122,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;7.8137,-.5265,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;7.7836,-4.0368,0;9.0901,-3.3011,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;6.4899,-3.2788,0;9.1041,-1.7966,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;8.9303,-.4691,0;8.4377,.4012,0;9.1191,.2124,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;

Duplicates CHEMBL104345_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p7.sdf

Formula	C₂₅H₂₅N₂O₂
MW	385.48
InChIKey	UXKKAOOCOPLVSF-KKVWVKSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	3.4777
PSA	47.84
MR	119.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.4387
PM7_Total_Energy_ev	-4364.02024
PM7_Electronic_Energy_ev	-38901.17867
PM7_Dipole_Debye	8.94168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.436
PM7_LUMO_Energy_ev	-3.891
PM7_COSMO_Area_square_ang	399.58
PM7_COSMO_Volue_cubic_ang	480.32
PM7_Electron_Affinity_ev	3.891
PM7_Ionization_Energy_ev	11.436
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-7.6635
PM7_Electronigativity_ev	7.6635
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	7.783861133200795
OPENEYE_Name	(2-methoxyphenyl)methyl-[(2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2C[NH2+]Cc4ccccc4OC)C
Canonical_SMILES	COc1ccccc1C[NH2+]Cc1c(c2ccccc2)c2ccccc2c(=O)n1C
InChI	1/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3/p+1/fC25H25N2O2/h26H/q+1
InChI_3D	1S/C25H24N2O2/c1-27-22(17-26-16-19-12-6-9-15-23(19)29-2)24(18-10-4-3-5-11-18)20-13-7-8-14-21(20)25(27)28/h3-15,26H,16-17H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,3,6,4,5,7,8,9,12,10,11,13,24,25,14,17,15,16,21,18,19,20,27,26,28,29/E:(4,5)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;s16;d19;;;s17;s21;s20s21s22;s24s25;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s27;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;7.7879,-3.5368,0;8.6596,-3.0467,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;6.9247,-3.0319,0;8.6683,-2.0416,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.9333,-2.0267,0;7.8051,-1.5265,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;8.684,-.0339,0;6.0701,-1.5219,0;4.3437,-.5122,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;7.8137,-.5265,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;7.7836,-4.0368,0;9.0901,-3.3011,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;6.4899,-3.2788,0;9.1041,-1.7966,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;8.9303,-.4691,0;8.4377,.4012,0;9.1191,.2124,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;
Duplicates	CHEMBL104345_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104345_p7.sdf