CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14900_p0 (12108)

Formula C₂₅H₃₃FN₂O₄

MW 444.55

InChIKey QVRVXSZKCXFBTE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.2576

PSA 60.03

MR 126.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.63955

PM7_Total_Energy_ev -5534.39148

PM7_Electronic_Energy_ev -53270.12485

PM7_Dipole_Debye 7.85968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 409.14

PM7_COSMO_Volue_cubic_ang 576.92

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.38108468818248

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

SMILES c1cc(c(cc1C)C(=O)NCCCCN2Cc3cc(c(cc3CC2)OC)OC)OCCF

Canonical_SMILES FCCOc1ccc(cc1C(=O)NCCCCN1CCc2c(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)/f/h27H

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)

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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.3065,4.4545,0;10.4401,4.9643,0;10.4266,2.9592,0;.8707,-.4993,0;.8707,1.5185,0;9.5602,3.469,0;1.7371,0,0;1.7414,1.0089,0;11.2953,3.4546,0;9.5626,4.4742,0;;0,1.0089,0;8.6915,2.9737,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.1571,2.9474,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2222,1.9921,0;6.0908,2.4875,0;4.3535,1.4968,0;6.9595,2.9829,0;8.7091,5.9813,0;8.7173,6.9813,0;3.4848,1.0014,0;7.8282,3.4783,0;8.6862,1.9737,0;-.8653,-.5013,0;-.8675,1.5063,0;8.7008,4.9813,0;8.7256,7.9812,0;11.7419,4.7003,0;10.4458,5.4643,0;10.4231,2.4592,0;.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;11.9036,2.5165,0;12.4107,3.3783,0;12.5881,2.6938,0;-.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;4.9745,2.4265,0;5.4698,1.5578,0;6.3385,2.0532,0;5.8432,2.9219,0;4.6012,1.0624,0;4.1058,1.9311,0;7.2072,2.5486,0;6.7118,3.4172,0;8.2091,5.9854,0;9.209,5.9771,0;8.2174,6.9854,0;9.2173,6.9771,0;7.8309,3.9783,0;

Duplicates DB14900_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p0.sdf

Formula	C₂₅H₃₃FN₂O₄
MW	444.55
InChIKey	QVRVXSZKCXFBTE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.2576
PSA	60.03
MR	126.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.63955
PM7_Total_Energy_ev	-5534.39148
PM7_Electronic_Energy_ev	-53270.12485
PM7_Dipole_Debye	7.85968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	409.14
PM7_COSMO_Volue_cubic_ang	576.92
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.38108468818248
OPENEYE_Name	~{N}-[4-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl]butyl]-2-(2-fluoroethoxy)-5-methyl-benzamide
SMILES	c1cc(c(cc1C)C(=O)NCCCCN2Cc3cc(c(cc3CC2)OC)OC)OCCF
Canonical_SMILES	FCCOc1ccc(cc1C(=O)NCCCCN1CCc2c(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)/f/h27H
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)
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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.3065,4.4545,0;10.4401,4.9643,0;10.4266,2.9592,0;.8707,-.4993,0;.8707,1.5185,0;9.5602,3.469,0;1.7371,0,0;1.7414,1.0089,0;11.2953,3.4546,0;9.5626,4.4742,0;;0,1.0089,0;8.6915,2.9737,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.1571,2.9474,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2222,1.9921,0;6.0908,2.4875,0;4.3535,1.4968,0;6.9595,2.9829,0;8.7091,5.9813,0;8.7173,6.9813,0;3.4848,1.0014,0;7.8282,3.4783,0;8.6862,1.9737,0;-.8653,-.5013,0;-.8675,1.5063,0;8.7008,4.9813,0;8.7256,7.9812,0;11.7419,4.7003,0;10.4458,5.4643,0;10.4231,2.4592,0;.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;11.9036,2.5165,0;12.4107,3.3783,0;12.5881,2.6938,0;-.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;4.9745,2.4265,0;5.4698,1.5578,0;6.3385,2.0532,0;5.8432,2.9219,0;4.6012,1.0624,0;4.1058,1.9311,0;7.2072,2.5486,0;6.7118,3.4172,0;8.2091,5.9854,0;9.209,5.9771,0;8.2174,6.9854,0;9.2173,6.9771,0;7.8309,3.9783,0;
Duplicates	DB14900_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14900_p0.sdf