CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08037_p7 (7562)

Formula C₂₅H₂₉F₃N₃O₂

MW 460.52

InChIKey MYBGWENAVMIGMM-SSAWLGEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7356

PSA 48.22

MR 128.751

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.43705

PM7_Total_Energy_ev -6000.49816

PM7_Electronic_Energy_ev -53072.0741

PM7_Dipole_Debye 25.07936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.133

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 441.69

PM7_COSMO_Volue_cubic_ang 542.74

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 11.133

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -7.566

PM7_Electronigativity_ev 7.566

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 8.024159798149705

OPENEYE_Name (5~{S})-3-(2,5-difluorophenyl)-~{N}-[(1~{S},3~{R},4~{S})-3-fluoro-1-methyl-piperidin-1-ium-4-yl]-5-(hydroxymethyl)-~{N}-methyl-5-phenyl-2~{H}-pyrrole-1-carboxamide

SMILES c1ccc(cc1)C2(C=C(CN2C(=O)N(C3CC[NH+](CC3F)C)C)c4cc(ccc4F)F)CO

Canonical_SMILES OC[C@]1(C=C(CN1C(=O)N([C@H]1CC[N@@H+](C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1

InChI 1/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/p+1/fC25H29F3N3O2/h29H/q+1

InChI_3D 1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/p+1/t22-,23+,25-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,17,18,8,13,16,19,25,14,10,11,9,12,21,20,15,22,31,32,33,27,28,26,30,29/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;;s17;;s17;s19s20;s10s13;;;s22;s15s16s22;s18s19s23;s15s20s24;d15;s25;s11;s12;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s30;s27;/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;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.2303,-2.4437,0;-1.1275,3.3488,0;.7807,-2.281,0;4.0575,-1.4588,0;3.2321,-2.5106,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.8847,-.4738,0;2.3203,-7.1281,0;5.6477,-4.8894,0;1.8525,.6702,0;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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;4.55,-1.3724,0;3.565,-1.5452,0;4.268,-.1528,0;.3221,2.3928,0;

Duplicates DB08037_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08037_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08037_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08037_p7.sdf

Formula	C₂₅H₂₉F₃N₃O₂
MW	460.52
InChIKey	MYBGWENAVMIGMM-SSAWLGEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7356
PSA	48.22
MR	128.751
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.43705
PM7_Total_Energy_ev	-6000.49816
PM7_Electronic_Energy_ev	-53072.0741
PM7_Dipole_Debye	25.07936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.133
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	441.69
PM7_COSMO_Volue_cubic_ang	542.74
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	11.133
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-7.566
PM7_Electronigativity_ev	7.566
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	8.024159798149705
OPENEYE_Name	(5~{S})-3-(2,5-difluorophenyl)-~{N}-[(1~{S},3~{R},4~{S})-3-fluoro-1-methyl-piperidin-1-ium-4-yl]-5-(hydroxymethyl)-~{N}-methyl-5-phenyl-2~{H}-pyrrole-1-carboxamide
SMILES	c1ccc(cc1)C2(C=C(CN2C(=O)N(C3CC[NH+](CC3F)C)C)c4cc(ccc4F)F)CO
Canonical_SMILES	OC[C@]1(C=C(CN1C(=O)N([C@H]1CC[N@@H+](C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1
InChI	1/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/p+1/fC25H29F3N3O2/h29H/q+1
InChI_3D	1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/p+1/t22-,23+,25-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,17,18,8,13,16,19,25,14,10,11,9,12,21,20,15,22,31,32,33,27,28,26,30,29/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;;s17;;s17;s19s20;s10s13;;;s22;s15s16s22;s18s19s23;s15s20s24;d15;s25;s11;s12;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s30;s27;/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;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.2303,-2.4437,0;-1.1275,3.3488,0;.7807,-2.281,0;4.0575,-1.4588,0;3.2321,-2.5106,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.8847,-.4738,0;2.3203,-7.1281,0;5.6477,-4.8894,0;1.8525,.6702,0;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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;4.55,-1.3724,0;3.565,-1.5452,0;4.268,-.1528,0;.3221,2.3928,0;
Duplicates	DB08037_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08037_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08037_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08037_p7.sdf