CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14900_p7 (12109)

Formula C₂₅H₃₄FN₂O₄

MW 445.55

InChIKey QVRVXSZKCXFBTE-NQOCRPAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.4718

PSA 61.23

MR 127.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.9696

PM7_Total_Energy_ev -5541.71915

PM7_Electronic_Energy_ev -55250.85903

PM7_Dipole_Debye 11.21337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.52

PM7_LUMO_Energy_ev -3.175

PM7_COSMO_Area_square_ang 396.67

PM7_COSMO_Volue_cubic_ang 552.35

PM7_Electron_Affinity_ev 3.175

PM7_Ionization_Energy_ev 11.52

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -7.3475

PM7_Electronigativity_ev 7.3475

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 6.469233822648293

OPENEYE_Name ~{N}-[4-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butyl]-2-(2-fluoroethoxy)-5-methyl-benzamide

SMILES c1cc(c(cc1C)C(=O)NCCCC[NH+]2Cc3cc(c(cc3CC2)OC)OC)OCCF

Canonical_SMILES FCCOc1ccc(cc1C(=O)NCCCC[N@@H+]1CCc2c(C1)cc(c(c2)OC)OC)C

InChI 1/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/p+1/fC25H34FN2O4/h27-28H/q+1

InChI_3D 1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/p+1

AuxInfo 1/1/N:17,18,19,21,20,1,2,14,25,23,22,16,24,3,4,5,15,9,7,8,6,10,11,12,13,32,27,26,28,29,30,31/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s1d3;s2d6;s4;s5d11;s6;s7;s8;s14;s9;;;;s20;s20;s21;;s24;s15s16s22;s13s23;d13;s11s18;s12s19;s10s24;s25;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s26;/rC:5.8792,9.9842,0;6.5232,9.2124,0;4.5471,8.8726,0;.8707,-.4993,0;.8707,1.5185,0;5.1911,8.1008,0;1.7371,0,0;1.7414,1.0089,0;4.8944,9.8103,0;6.1824,8.2668,0;;0,1.0089,0;4.8437,7.163,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.2537,10.5781,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.44,3.5802,0;4.7874,4.5179,0;4.0927,2.6424,0;5.1348,5.4556,0;7.8084,7.6699,0;8.7937,7.8408,0;3.4848,1.0014,0;5.4821,6.3934,0;3.8579,6.995,0;-.8653,-.5013,0;-.8675,1.5063,0;6.8231,7.499,0;9.779,8.0118,0;6.0508,10.4538,0;7.0156,9.2993,0;4.0543,8.7878,0;.8712,-.9993,0;.8707,2.0185,0;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;3.8698,10.2578,0;4.6376,10.8985,0;3.9334,10.9621,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.9089,3.4065,0;3.9712,3.7538,0;4.3185,4.6916,0;5.2563,4.3442,0;4.5616,2.4687,0;3.6238,2.8161,0;4.6659,5.6293,0;5.6036,5.2819,0;7.8939,7.1773,0;7.7229,8.1625,0;8.8791,7.3482,0;8.7082,8.3335,0;5.975,6.4774,0;3.9768,.9121,0;

Duplicates DB14900_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p7.sdf

Formula	C₂₅H₃₄FN₂O₄
MW	445.55
InChIKey	QVRVXSZKCXFBTE-NQOCRPAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.4718
PSA	61.23
MR	127.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.9696
PM7_Total_Energy_ev	-5541.71915
PM7_Electronic_Energy_ev	-55250.85903
PM7_Dipole_Debye	11.21337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.52
PM7_LUMO_Energy_ev	-3.175
PM7_COSMO_Area_square_ang	396.67
PM7_COSMO_Volue_cubic_ang	552.35
PM7_Electron_Affinity_ev	3.175
PM7_Ionization_Energy_ev	11.52
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-7.3475
PM7_Electronigativity_ev	7.3475
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	6.469233822648293
OPENEYE_Name	~{N}-[4-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butyl]-2-(2-fluoroethoxy)-5-methyl-benzamide
SMILES	c1cc(c(cc1C)C(=O)NCCCC[NH+]2Cc3cc(c(cc3CC2)OC)OC)OCCF
Canonical_SMILES	FCCOc1ccc(cc1C(=O)NCCCC[N@@H+]1CCc2c(C1)cc(c(c2)OC)OC)C
InChI	1/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/p+1/fC25H34FN2O4/h27-28H/q+1
InChI_3D	1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/p+1
AuxInfo	1/1/N:17,18,19,21,20,1,2,14,25,23,22,16,24,3,4,5,15,9,7,8,6,10,11,12,13,32,27,26,28,29,30,31/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s1d3;s2d6;s4;s5d11;s6;s7;s8;s14;s9;;;;s20;s20;s21;;s24;s15s16s22;s13s23;d13;s11s18;s12s19;s10s24;s25;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s26;/rC:5.8792,9.9842,0;6.5232,9.2124,0;4.5471,8.8726,0;.8707,-.4993,0;.8707,1.5185,0;5.1911,8.1008,0;1.7371,0,0;1.7414,1.0089,0;4.8944,9.8103,0;6.1824,8.2668,0;;0,1.0089,0;4.8437,7.163,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.2537,10.5781,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.44,3.5802,0;4.7874,4.5179,0;4.0927,2.6424,0;5.1348,5.4556,0;7.8084,7.6699,0;8.7937,7.8408,0;3.4848,1.0014,0;5.4821,6.3934,0;3.8579,6.995,0;-.8653,-.5013,0;-.8675,1.5063,0;6.8231,7.499,0;9.779,8.0118,0;6.0508,10.4538,0;7.0156,9.2993,0;4.0543,8.7878,0;.8712,-.9993,0;.8707,2.0185,0;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;3.8698,10.2578,0;4.6376,10.8985,0;3.9334,10.9621,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.9089,3.4065,0;3.9712,3.7538,0;4.3185,4.6916,0;5.2563,4.3442,0;4.5616,2.4687,0;3.6238,2.8161,0;4.6659,5.6293,0;5.6036,5.2819,0;7.8939,7.1773,0;7.7229,8.1625,0;8.8791,7.3482,0;8.7082,8.3335,0;5.975,6.4774,0;3.9768,.9121,0;
Duplicates	DB14900_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p7.sdf