CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08239_p7 (7812)

Formula C₂₃H₂₆F₂N₃O

MW 398.48

InChIKey NKLVBHMAIMEVEH-SRWAKUEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.6898

PSA 40.16

MR 117.946

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.83005

PM7_Total_Energy_ev -4953.70249

PM7_Electronic_Energy_ev -42475.75714

PM7_Dipole_Debye 22.36883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.455

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 386.53

PM7_COSMO_Volue_cubic_ang 485.61

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 11.455

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -7.659

PM7_Electronigativity_ev 7.659

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 7.726591280295048

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

SMILES c1ccc(cc1)C2C=C(CN2C(=O)N(C3CC[NH2+]CC3)C)c4cc(ccc4F)F

Canonical_SMILES Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CC[NH2+]CC1)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/p+1/fC23H26F2N3O/h26H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+NNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB08239_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p7.sdf

Formula	C₂₃H₂₆F₂N₃O
MW	398.48
InChIKey	NKLVBHMAIMEVEH-SRWAKUEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.6898
PSA	40.16
MR	117.946
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.83005
PM7_Total_Energy_ev	-4953.70249
PM7_Electronic_Energy_ev	-42475.75714
PM7_Dipole_Debye	22.36883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.455
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	386.53
PM7_COSMO_Volue_cubic_ang	485.61
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	11.455
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-7.659
PM7_Electronigativity_ev	7.659
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	7.726591280295048
OPENEYE_Name	(2~{S})-4-(2,5-difluorophenyl)-~{N}-methyl-2-phenyl-~{N}-piperidin-1-ium-4-yl-2,5-dihydropyrrole-1-carboxamide
SMILES	c1ccc(cc1)C2C=C(CN2C(=O)N(C3CC[NH2+]CC3)C)c4cc(ccc4F)F
Canonical_SMILES	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CC[NH2+]CC1)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/p+1/fC23H26F2N3O/h26H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+NNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB08239_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08239_p7.sdf