CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104225_p7 (4374)

Formula C₂₇H₂₉N₂O₂

MW 413.54

InChIKey LCUWMEPHTNUQOY-QEAQMMLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

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 1

XLogP3 0

XLogP 5.2

logP 4.0945

PSA 47.84

MR 129.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.59892

PM7_Total_Energy_ev -4664.33149

PM7_Electronic_Energy_ev -43523.00314

PM7_Dipole_Debye 9.66884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.18

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 435.25

PM7_COSMO_Volue_cubic_ang 524.59

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.18

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -7.4875

PM7_Electronigativity_ev 7.4875

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 7.591422647257955

OPENEYE_Name (2-methoxyphenyl)methyl-[(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2C[NH2+]Cc4ccccc4OC)C)C)C

Canonical_SMILES COc1ccccc1C[NH2+]Cc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C

InChI 1/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3/p+1/fC27H29N2O2/h28H/q+1

InChI_3D 1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3/p+1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,26,27,16,17,12,15,13,14,21,18,19,20,29,28,30,31/E:(6,7)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;s10;s11d16;d9s15;s12s13;s14;d19;s16;s17;;;s15;s21;s20s21s24;s26s27;d20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;7.7879,-3.5368,0;8.6596,-3.0467,0;1.7238,-2.7581,0;3.4588,-2.7678,0;6.9247,-3.0319,0;8.6683,-2.0416,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.9333,-2.0267,0;;0,1.0089,0;7.8051,-1.5265,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8653,-.5013,0;-.8675,1.5063,0;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;7.7836,-4.0368,0;9.0901,-3.3011,0;1.2915,-2.507,0;3.8939,-2.5215,0;6.4899,-3.2788,0;9.1041,-1.7966,0;.8712,-.9993,0;.8707,2.0185,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;8.9303,-.4691,0;8.4377,.4012,0;9.1191,.2123,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0806,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;

Duplicates CHEMBL104225_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p7.sdf

Formula	C₂₇H₂₉N₂O₂
MW	413.54
InChIKey	LCUWMEPHTNUQOY-QEAQMMLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
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	1
XLogP3	0
XLogP	5.2
logP	4.0945
PSA	47.84
MR	129.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.59892
PM7_Total_Energy_ev	-4664.33149
PM7_Electronic_Energy_ev	-43523.00314
PM7_Dipole_Debye	9.66884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.18
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	435.25
PM7_COSMO_Volue_cubic_ang	524.59
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.18
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-7.4875
PM7_Electronigativity_ev	7.4875
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	7.591422647257955
OPENEYE_Name	(2-methoxyphenyl)methyl-[(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2C[NH2+]Cc4ccccc4OC)C)C)C
Canonical_SMILES	COc1ccccc1C[NH2+]Cc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C
InChI	1/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3/p+1/fC27H29N2O2/h28H/q+1
InChI_3D	1S/C27H28N2O2/c1-18-14-22-23(15-19(18)2)27(30)29(3)24(26(22)20-10-6-5-7-11-20)17-28-16-21-12-8-9-13-25(21)31-4/h5-15,28H,16-17H2,1-4H3/p+1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,26,27,16,17,12,15,13,14,21,18,19,20,29,28,30,31/E:(6,7)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;s10;s11d16;d9s15;s12s13;s14;d19;s16;s17;;;s15;s21;s20s21s24;s26s27;d20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;7.7879,-3.5368,0;8.6596,-3.0467,0;1.7238,-2.7581,0;3.4588,-2.7678,0;6.9247,-3.0319,0;8.6683,-2.0416,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.9333,-2.0267,0;;0,1.0089,0;7.8051,-1.5265,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8653,-.5013,0;-.8675,1.5063,0;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;7.7836,-4.0368,0;9.0901,-3.3011,0;1.2915,-2.507,0;3.8939,-2.5215,0;6.4899,-3.2788,0;9.1041,-1.7966,0;.8712,-.9993,0;.8707,2.0185,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;8.9303,-.4691,0;8.4377,.4012,0;9.1191,.2123,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0806,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;
Duplicates	CHEMBL104225_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104225_p7.sdf