CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15674_p0 (12586)

Formula C₂₃H₂₂F₄N₄O

MW 446.45

InChIKey JOPCJJSYRPUEDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.3203

PSA 64.15

MR 115.302

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.0326

PM7_Total_Energy_ev -6024.2822

PM7_Electronic_Energy_ev -48400.34557

PM7_Dipole_Debye 4.92923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 425.89

PM7_COSMO_Volue_cubic_ang 504.42

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.839707397778303

OPENEYE_Name 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-6'-fluoro-spiro[cyclopropane-1,3'-indoline]-2'-one

SMILES c1cc(cc2c1C3(C(=O)N2Cc4nc5cc(ccc5n4CCCC(F)(F)F)CN)CC3)F

Canonical_SMILES NCc1ccc2c(c1)nc(n2CCCC(F)(F)F)CN1c2cc(F)ccc2C2(C1=O)CC2

InChI 1/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2

InChI_3D 1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2

AuxInfo 1/0/N:20,2,4,1,3,21,15,16,22,5,6,18,19,8,12,7,9,10,11,13,14,17,23,29,30,31,32,27,24,25,26,28/E:(7,8)(25,26,27)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s5;s3d9;s6d7;s4d6;;;;s15;s7s14s15s16;s8;s13;;s20;s20;s21;s9d13;s10s13s22;s11s14s19;s18;d14;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:7.5677,.6658,0;;.868,.5079,0;7.3597,1.6439,0;.868,-1.5037,0;5.6656,1.2837,0;6.8246,-.0034,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.8735,.3056,0;6.4087,1.9529,0;3.2858,-.5036,0;5.8736,-1.3125,0;7.2315,-1.9169,0;7.8192,-1.1079,0;6.8247,-1.0034,0;-.8653,-1.507,0;4.2858,-.5035,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;2.6938,.311,0;5.2858,-.5035,0;-1.7306,-2.0082,0;5.5647,-2.2635,0;6.2007,2.931,0;2.979,4.4242,0;4.881,3.8061,0;4.2391,5.0662,0;8.0433,.5113,0;-.4337,.2487,0;.868,1.0079,0;7.7313,1.9785,0;.8677,-2.0037,0;5.19,1.4382,0;7.5788,-2.2766,0;6.817,-2.1965,0;7.957,-.6272,0;8.2686,-1.327,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.7299,-2.5082,0;-2.164,-1.7588,0;

Duplicates DB15674_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p0.sdf

Formula	C₂₃H₂₂F₄N₄O
MW	446.45
InChIKey	JOPCJJSYRPUEDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.3203
PSA	64.15
MR	115.302
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.0326
PM7_Total_Energy_ev	-6024.2822
PM7_Electronic_Energy_ev	-48400.34557
PM7_Dipole_Debye	4.92923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	425.89
PM7_COSMO_Volue_cubic_ang	504.42
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.839707397778303
OPENEYE_Name	1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-6'-fluoro-spiro[cyclopropane-1,3'-indoline]-2'-one
SMILES	c1cc(cc2c1C3(C(=O)N2Cc4nc5cc(ccc5n4CCCC(F)(F)F)CN)CC3)F
Canonical_SMILES	NCc1ccc2c(c1)nc(n2CCCC(F)(F)F)CN1c2cc(F)ccc2C2(C1=O)CC2
InChI	1/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
InChI_3D	1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
AuxInfo	1/0/N:20,2,4,1,3,21,15,16,22,5,6,18,19,8,12,7,9,10,11,13,14,17,23,29,30,31,32,27,24,25,26,28/E:(7,8)(25,26,27)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s5;s3d9;s6d7;s4d6;;;;s15;s7s14s15s16;s8;s13;;s20;s20;s21;s9d13;s10s13s22;s11s14s19;s18;d14;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:7.5677,.6658,0;;.868,.5079,0;7.3597,1.6439,0;.868,-1.5037,0;5.6656,1.2837,0;6.8246,-.0034,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.8735,.3056,0;6.4087,1.9529,0;3.2858,-.5036,0;5.8736,-1.3125,0;7.2315,-1.9169,0;7.8192,-1.1079,0;6.8247,-1.0034,0;-.8653,-1.507,0;4.2858,-.5035,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;2.6938,.311,0;5.2858,-.5035,0;-1.7306,-2.0082,0;5.5647,-2.2635,0;6.2007,2.931,0;2.979,4.4242,0;4.881,3.8061,0;4.2391,5.0662,0;8.0433,.5113,0;-.4337,.2487,0;.868,1.0079,0;7.7313,1.9785,0;.8677,-2.0037,0;5.19,1.4382,0;7.5788,-2.2766,0;6.817,-2.1965,0;7.957,-.6272,0;8.2686,-1.327,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.7299,-2.5082,0;-2.164,-1.7588,0;
Duplicates	DB15674_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p0.sdf