CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06144_p7 (5667)

Formula C₂₄H₂₇ClFN₄O

MW 441.96

InChIKey GZKLJWGUPQBVJQ-BFAHREPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 5.0464

PSA 41.71

MR 134.134

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.49029

PM7_Total_Energy_ev -5078.4107

PM7_Electronic_Energy_ev -43019.52938

PM7_Dipole_Debye 19.50632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev -3.366

PM7_COSMO_Area_square_ang 446.13

PM7_COSMO_Volue_cubic_ang 515.84

PM7_Electron_Affinity_ev 3.366

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -7.03

PM7_Electronigativity_ev 7.03

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 6.744118449781659

OPENEYE_Name 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-ium-1-yl]ethyl]imidazolidin-2-one

SMILES c1cc(cc2c1n(cc2C3CC[NH+](CC3)CCN4C(=O)NCC4)c5ccc(cc5)F)Cl

Canonical_SMILES Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCN1CCNC1=O

InChI 1/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1/fC24H27ClFN4O/h27-28H/q+1

InChI_3D 1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1

AuxInfo 1/1/N:6,4,5,2,3,1,16,17,20,18,19,21,24,23,7,8,22,14,13,12,9,10,11,15,31,30,26,28,27,25,29/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s7;d8s9;s1d9;s2d3;s4d5;s6d7;;;;s16;s17;;s20;s10s16s17;;s23;s8s11s12;s15s20;s15s21s23;s18s19s24;d15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s28;/rC:.868,1.5138,0;2.3315,3.0092,0;3.9816,2.4731,0;2.6421,3.9652,0;4.2922,3.4291,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.624,4.18,0;;5.4952,-7.4258,0;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;7.0375,-7.9276,0;7.0363,-6.9276,0;3.2345,-1.9769,0;5.7803,-5.6619,0;5.4741,-4.7099,0;2.6938,1.3169,0;6.0846,-8.2357,0;6.0865,-6.6139,0;4.9383,-3.044,0;4.4952,-7.4257,0;3.933,5.131,0;-.8653,-.5013,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;2.3064,4.3358,0;4.7816,3.5316,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;7.1411,-8.4168,0;7.5347,-7.8752,0;7.5335,-6.9803,0;7.1416,-6.4388,0;2.7392,-2.0455,0;5.3043,-5.815,0;6.2563,-5.5088,0;5.9501,-4.5568,0;4.9982,-4.863,0;5.93,-8.7112,0;5.4334,-2.9739,0;

Duplicates DB06144_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06144_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06144_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06144_p7.sdf

Formula	C₂₄H₂₇ClFN₄O
MW	441.96
InChIKey	GZKLJWGUPQBVJQ-BFAHREPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	5.0464
PSA	41.71
MR	134.134
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.49029
PM7_Total_Energy_ev	-5078.4107
PM7_Electronic_Energy_ev	-43019.52938
PM7_Dipole_Debye	19.50632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	-3.366
PM7_COSMO_Area_square_ang	446.13
PM7_COSMO_Volue_cubic_ang	515.84
PM7_Electron_Affinity_ev	3.366
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-7.03
PM7_Electronigativity_ev	7.03
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	6.744118449781659
OPENEYE_Name	1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-ium-1-yl]ethyl]imidazolidin-2-one
SMILES	c1cc(cc2c1n(cc2C3CC[NH+](CC3)CCN4C(=O)NCC4)c5ccc(cc5)F)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCN1CCNC1=O
InChI	1/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1/fC24H27ClFN4O/h27-28H/q+1
InChI_3D	1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1
AuxInfo	1/1/N:6,4,5,2,3,1,16,17,20,18,19,21,24,23,7,8,22,14,13,12,9,10,11,15,31,30,26,28,27,25,29/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s7;d8s9;s1d9;s2d3;s4d5;s6d7;;;;s16;s17;;s20;s10s16s17;;s23;s8s11s12;s15s20;s15s21s23;s18s19s24;d15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s28;/rC:.868,1.5138,0;2.3315,3.0092,0;3.9816,2.4731,0;2.6421,3.9652,0;4.2922,3.4291,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.624,4.18,0;;5.4952,-7.4258,0;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;7.0375,-7.9276,0;7.0363,-6.9276,0;3.2345,-1.9769,0;5.7803,-5.6619,0;5.4741,-4.7099,0;2.6938,1.3169,0;6.0846,-8.2357,0;6.0865,-6.6139,0;4.9383,-3.044,0;4.4952,-7.4257,0;3.933,5.131,0;-.8653,-.5013,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;2.3064,4.3358,0;4.7816,3.5316,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;7.1411,-8.4168,0;7.5347,-7.8752,0;7.5335,-6.9803,0;7.1416,-6.4388,0;2.7392,-2.0455,0;5.3043,-5.815,0;6.2563,-5.5088,0;5.9501,-4.5568,0;4.9982,-4.863,0;5.93,-8.7112,0;5.4334,-2.9739,0;
Duplicates	DB06144_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06144_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06144_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06144_p7.sdf