CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15029 (12188)

Formula C₂₄H₂₅F₂N₃O₄

MW 457.48

InChIKey LMJFJIDLEAWOQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.9207

PSA 75.02

MR 124.624

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.35178

PM7_Total_Energy_ev -5955.51544

PM7_Electronic_Energy_ev -51349.07095

PM7_Dipole_Debye 6.79601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 433.47

PM7_COSMO_Volue_cubic_ang 531.63

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.9539216709386062

OPENEYE_Name 8-[(1~{R})-1-(3,5-difluoroanilino)ethyl]-~{N},~{N}-dimethyl-2-morpholino-4-oxo-chromene-6-carboxamide

SMILES c1c2c(c(cc1C(=O)N(C)C)C(C)Nc3cc(cc(c3)F)F)oc(cc2=O)N4CCOCC4

Canonical_SMILES Fc1cc(cc(c1)F)N[C@@H](c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C)C

InChI 1/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3

InChI_3D 1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:21,22,23,17,18,19,20,2,1,5,3,4,13,24,7,11,12,9,8,6,14,15,10,16,32,33,26,27,25,28,29,31,30/E:(2,3)(4,5)(6,7)(11,12)(16,17)(25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3s4;s6d8;s3d5;d4s5;;s6s13;d13;s7;;;s17;s18;;;;s8s21;s15s17s18;s9s24;s16s22s23;d14;d16;s10s15;s19s20;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;/rC:.8699,-4.5079,0;-.8662,-4.5119,0;-5.1437,-2.6433,0;-5.1416,-4.3785,0;-6.6452,-3.5128,0;.8715,-3.5079,0;.006,-5.0127,0;-.8745,-3.5062,0;-4.6401,-3.5073,0;-.001,-3.0053,0;-6.1437,-2.6417,0;-6.1467,-4.3856,0;1.7401,-2.0001,0;1.7384,-3.0064,0;.8675,-1.4975,0;.0098,-6.0127,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2598,-2.1376,0;.8814,-7.5094,0;1.7418,-6.0062,0;-2.3924,-2.6353,0;.8675,-.4975,0;-2.8901,-3.5026,0;.8777,-6.5095,0;2.6042,-3.5067,0;-.8544,-6.516,0;-.0069,-2.0011,0;.8675,1.5129,0;-6.6435,-1.7755,0;-6.6457,-5.2523,0;1.3034,-4.7571,0;-1.2978,-4.7642,0;-4.8942,-2.21,0;-4.8898,-4.8104,0;-7.1452,-3.512,0;2.1732,-1.7502,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5086,-2.5713,0;-3.011,-1.7039,0;-3.6935,-1.8887,0;.3815,-7.5113,0;1.3814,-7.5076,0;.8833,-8.0094,0;1.9934,-6.4382,0;1.4902,-5.5741,0;2.1739,-5.7545,0;-2.1436,-2.2016,0;-2.6389,-3.935,0;

Duplicates DB15029

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15029.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15029.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15029.sdf

Formula	C₂₄H₂₅F₂N₃O₄
MW	457.48
InChIKey	LMJFJIDLEAWOQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.9207
PSA	75.02
MR	124.624
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.35178
PM7_Total_Energy_ev	-5955.51544
PM7_Electronic_Energy_ev	-51349.07095
PM7_Dipole_Debye	6.79601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	433.47
PM7_COSMO_Volue_cubic_ang	531.63
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.9539216709386062
OPENEYE_Name	8-[(1~{R})-1-(3,5-difluoroanilino)ethyl]-~{N},~{N}-dimethyl-2-morpholino-4-oxo-chromene-6-carboxamide
SMILES	c1c2c(c(cc1C(=O)N(C)C)C(C)Nc3cc(cc(c3)F)F)oc(cc2=O)N4CCOCC4
Canonical_SMILES	Fc1cc(cc(c1)F)N[C@@H](c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C)C
InChI	1/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3
InChI_3D	1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:21,22,23,17,18,19,20,2,1,5,3,4,13,24,7,11,12,9,8,6,14,15,10,16,32,33,26,27,25,28,29,31,30/E:(2,3)(4,5)(6,7)(11,12)(16,17)(25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3s4;s6d8;s3d5;d4s5;;s6s13;d13;s7;;;s17;s18;;;;s8s21;s15s17s18;s9s24;s16s22s23;d14;d16;s10s15;s19s20;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;/rC:.8699,-4.5079,0;-.8662,-4.5119,0;-5.1437,-2.6433,0;-5.1416,-4.3785,0;-6.6452,-3.5128,0;.8715,-3.5079,0;.006,-5.0127,0;-.8745,-3.5062,0;-4.6401,-3.5073,0;-.001,-3.0053,0;-6.1437,-2.6417,0;-6.1467,-4.3856,0;1.7401,-2.0001,0;1.7384,-3.0064,0;.8675,-1.4975,0;.0098,-6.0127,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2598,-2.1376,0;.8814,-7.5094,0;1.7418,-6.0062,0;-2.3924,-2.6353,0;.8675,-.4975,0;-2.8901,-3.5026,0;.8777,-6.5095,0;2.6042,-3.5067,0;-.8544,-6.516,0;-.0069,-2.0011,0;.8675,1.5129,0;-6.6435,-1.7755,0;-6.6457,-5.2523,0;1.3034,-4.7571,0;-1.2978,-4.7642,0;-4.8942,-2.21,0;-4.8898,-4.8104,0;-7.1452,-3.512,0;2.1732,-1.7502,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5086,-2.5713,0;-3.011,-1.7039,0;-3.6935,-1.8887,0;.3815,-7.5113,0;1.3814,-7.5076,0;.8833,-8.0094,0;1.9934,-6.4382,0;1.4902,-5.5741,0;2.1739,-5.7545,0;-2.1436,-2.2016,0;-2.6389,-3.935,0;
Duplicates	DB15029
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15029.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15029.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15029.sdf