CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08239_p0 (7811)

Formula C₂₃H₂₅F₂N₃O

MW 397.47

InChIKey NKLVBHMAIMEVEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.4756

PSA 35.58

MR 116.984

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.59942

PM7_Total_Energy_ev -4946.83812

PM7_Electronic_Energy_ev -41606.49912

PM7_Dipole_Debye 1.90626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 391.97

PM7_COSMO_Volue_cubic_ang 483.06

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.153640091116173

OPENEYE_Name (2~{S})-4-(2,5-difluorophenyl)-~{N}-methyl-2-phenyl-~{N}-(4-piperidyl)-2,5-dihydropyrrole-1-carboxamide

SMILES c1ccc(cc1)C2C=C(CN2C(=O)N(C3CCNCC3)C)c4cc(ccc4F)F

Canonical_SMILES Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F

InChI 1/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3

InChI_3D 1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,17,18,19,20,13,8,16,10,14,11,22,9,12,21,15,28,29,24,26,25,27/E:(3,4)(5,6)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;;;s17;s18;s10s13;s17s18;;s19s20;s15s16s21;s15s22s23;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;/rC:7.8438,-1.403,0;7.1257,-.7071,0;7.6058,-2.3743,0;6.1597,-.9853,0;6.6399,-2.6525,0;4.047,-7.0119,0;4.881,-6.4508,0;3.0785,-5.5724,0;3.9125,-5.0113,0;5.9119,-1.9594,0;3.15,-6.5699,0;4.818,-5.4476,0;4.6078,-3.3697,0;3.841,-4.0138,0;2.1086,-1.169,0;2.99,-3.4856,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2303,-2.4437,0;;.7807,-2.281,0;0,2.0104,0;3.2321,-2.5106,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.3203,-7.1281,0;5.6477,-4.8894,0;8.3243,-1.2647,0;7.2468,-.222,0;7.9664,-2.7207,0;5.8007,-.6373,0;6.5209,-3.1382,0;4.0806,-7.5108,0;5.3295,-6.6718,0;2.629,-5.3533,0;5.0932,-3.4897,0;2.5199,-3.3154,0;2.7719,-3.9355,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.1439,-1.9513,0;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;0,2.5104,0;

Duplicates DB08239_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p0.sdf

Formula	C₂₃H₂₅F₂N₃O
MW	397.47
InChIKey	NKLVBHMAIMEVEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.4756
PSA	35.58
MR	116.984
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.59942
PM7_Total_Energy_ev	-4946.83812
PM7_Electronic_Energy_ev	-41606.49912
PM7_Dipole_Debye	1.90626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	391.97
PM7_COSMO_Volue_cubic_ang	483.06
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.153640091116173
OPENEYE_Name	(2~{S})-4-(2,5-difluorophenyl)-~{N}-methyl-2-phenyl-~{N}-(4-piperidyl)-2,5-dihydropyrrole-1-carboxamide
SMILES	c1ccc(cc1)C2C=C(CN2C(=O)N(C3CCNCC3)C)c4cc(ccc4F)F
Canonical_SMILES	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F
InChI	1/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3
InChI_3D	1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,17,18,19,20,13,8,16,10,14,11,22,9,12,21,15,28,29,24,26,25,27/E:(3,4)(5,6)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;;;s17;s18;s10s13;s17s18;;s19s20;s15s16s21;s15s22s23;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;/rC:7.8438,-1.403,0;7.1257,-.7071,0;7.6058,-2.3743,0;6.1597,-.9853,0;6.6399,-2.6525,0;4.047,-7.0119,0;4.881,-6.4508,0;3.0785,-5.5724,0;3.9125,-5.0113,0;5.9119,-1.9594,0;3.15,-6.5699,0;4.818,-5.4476,0;4.6078,-3.3697,0;3.841,-4.0138,0;2.1086,-1.169,0;2.99,-3.4856,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2303,-2.4437,0;;.7807,-2.281,0;0,2.0104,0;3.2321,-2.5106,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.3203,-7.1281,0;5.6477,-4.8894,0;8.3243,-1.2647,0;7.2468,-.222,0;7.9664,-2.7207,0;5.8007,-.6373,0;6.5209,-3.1382,0;4.0806,-7.5108,0;5.3295,-6.6718,0;2.629,-5.3533,0;5.0932,-3.4897,0;2.5199,-3.3154,0;2.7719,-3.9355,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.1439,-1.9513,0;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;0,2.5104,0;
Duplicates	DB08239_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p0.sdf