CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15380 (12424)

Formula C₂₀H₂₇FN₂O₂

MW 346.45

InChIKey ZVDVQPLDTTXLKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.9077

PSA 34.47

MR 99.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.75451

PM7_Total_Energy_ev -4249.57471

PM7_Electronic_Energy_ev -36124.04724

PM7_Dipole_Debye 1.16814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.896

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 346.08

PM7_COSMO_Volue_cubic_ang 434.79

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 7.896

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -3.8715

PM7_Electronigativity_ev 3.8715

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 1.8621583115915021

OPENEYE_Name (4~{S})-~{N},~{N}-diethyl-9-(2-fluoroethyl)-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide

SMILES c1cc2c(c3c(n2CCF)CCCC3C(=O)N(CC)CC)c(c1)OC

Canonical_SMILES FCCn1c2CCC[C@@H](c2c2c1cccc2OC)C(=O)N(CC)CC

InChI 1/C20H27FN2O2/c1-4-22(5-2)20(24)14-8-6-9-15-18(14)19-16(23(15)13-12-21)10-7-11-17(19)25-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3

InChI_3D 1S/C20H27FN2O2/c1-4-22(5-2)20(24)14-8-6-9-15-18(14)19-16(23(15)13-12-21)10-7-11-17(19)25-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:14,15,16,18,19,11,1,12,10,2,3,20,17,13,8,6,7,5,4,9,25,22,21,23,24/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d4;d3s4;d5;;s8;s10;s11;s5s9s12;;;;;s14;s15;s17;s6s8s17;s9s18s19;d9;s7s16;s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;.6786,.7423,0;.3065,-.9587,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;1.2916,-1.175,0;3.2835,.528,0;4.2708,-2.815,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;3.631,-1.1862,0;6.5062,-1.3997,0;5.991,-4.8253,0;.9259,-2.868,0;2.4652,2.122,0;5.883,-2.1817,0;5.6254,-3.8945,0;2.4638,3.122,0;2.4666,1.122,0;5.2597,-2.9638,0;3.6476,-3.5971,0;1.5975,-2.1271,0;2.4625,4.122,0;-.4884,.107,0;.527,1.2188,0;-.0302,-1.3284,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.2047,-1.4474,0;6.1152,-1.0881,0;6.8972,-1.7114,0;6.8178,-1.0087,0;6.4564,-4.6425,0;5.5256,-5.0081,0;6.1738,-5.2907,0;1.2963,-3.2038,0;.5554,-2.5322,0;.5901,-3.2385,0;2.9652,2.1227,0;1.9652,2.1213,0;6.274,-2.4934,0;5.492,-1.8701,0;5.16,-4.0773,0;6.0907,-3.7117,0;2.9638,3.1227,0;1.9638,3.1213,0;

Duplicates DB15380

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15380.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15380.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15380.sdf

Formula	C₂₀H₂₇FN₂O₂
MW	346.45
InChIKey	ZVDVQPLDTTXLKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.9077
PSA	34.47
MR	99.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.75451
PM7_Total_Energy_ev	-4249.57471
PM7_Electronic_Energy_ev	-36124.04724
PM7_Dipole_Debye	1.16814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.896
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	346.08
PM7_COSMO_Volue_cubic_ang	434.79
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	7.896
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-3.8715
PM7_Electronigativity_ev	3.8715
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	1.8621583115915021
OPENEYE_Name	(4~{S})-~{N},~{N}-diethyl-9-(2-fluoroethyl)-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
SMILES	c1cc2c(c3c(n2CCF)CCCC3C(=O)N(CC)CC)c(c1)OC
Canonical_SMILES	FCCn1c2CCC[C@@H](c2c2c1cccc2OC)C(=O)N(CC)CC
InChI	1/C20H27FN2O2/c1-4-22(5-2)20(24)14-8-6-9-15-18(14)19-16(23(15)13-12-21)10-7-11-17(19)25-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3
InChI_3D	1S/C20H27FN2O2/c1-4-22(5-2)20(24)14-8-6-9-15-18(14)19-16(23(15)13-12-21)10-7-11-17(19)25-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:14,15,16,18,19,11,1,12,10,2,3,20,17,13,8,6,7,5,4,9,25,22,21,23,24/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d4;d3s4;d5;;s8;s10;s11;s5s9s12;;;;;s14;s15;s17;s6s8s17;s9s18s19;d9;s7s16;s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;.6786,.7423,0;.3065,-.9587,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;1.2916,-1.175,0;3.2835,.528,0;4.2708,-2.815,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;3.631,-1.1862,0;6.5062,-1.3997,0;5.991,-4.8253,0;.9259,-2.868,0;2.4652,2.122,0;5.883,-2.1817,0;5.6254,-3.8945,0;2.4638,3.122,0;2.4666,1.122,0;5.2597,-2.9638,0;3.6476,-3.5971,0;1.5975,-2.1271,0;2.4625,4.122,0;-.4884,.107,0;.527,1.2188,0;-.0302,-1.3284,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.2047,-1.4474,0;6.1152,-1.0881,0;6.8972,-1.7114,0;6.8178,-1.0087,0;6.4564,-4.6425,0;5.5256,-5.0081,0;6.1738,-5.2907,0;1.2963,-3.2038,0;.5554,-2.5322,0;.5901,-3.2385,0;2.9652,2.1227,0;1.9652,2.1213,0;6.274,-2.4934,0;5.492,-1.8701,0;5.16,-4.0773,0;6.0907,-3.7117,0;2.9638,3.1227,0;1.9638,3.1213,0;
Duplicates	DB15380
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15380.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15380.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15380.sdf