CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15173_p7 (12284)

Formula C₁₈H₁₈ClF₂N₄O₃

MW 411.82

InChIKey YWGYNGCRVZLMCS-MMUXTEBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.5692

PSA 68.13

MR 106.337

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.70444

PM7_Total_Energy_ev -5275.4394

PM7_Electronic_Energy_ev -38496.53217

PM7_Dipole_Debye 10.04411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.999

PM7_LUMO_Energy_ev -4.478

PM7_COSMO_Area_square_ang 387.05

PM7_COSMO_Volue_cubic_ang 442.15

PM7_Electron_Affinity_ev 4.478

PM7_Ionization_Energy_ev 11.999

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 9.024449175641537

OPENEYE_Name ~{N}-(4-chloro-3-pyridyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-carboxamide

SMILES c1cc2c(cc1C[NH+]3CCN(CC3)C(=O)Nc4cnccc4Cl)OC(O2)(F)F

Canonical_SMILES O=C(N1CC[NH+](CC1)Cc1ccc2c(c1)OC(O2)(F)F)Nc1cnccc1Cl

InChI 1/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1/fC18H18ClF2N4O3/h23-24H/q+1

InChI_3D 1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1

AuxInfo 1/1/N:1,2,3,5,15,16,13,14,4,6,18,7,11,8,9,10,12,17,28,26,27,19,22,21,20,23,24,25/E:(5,6)(7,8)(20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNN+NOOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s6;s2;s4d9;s3d8;;;;s13;s14;;s7;s5d6;s12s13s14;s15s16s18;s8s12;d12;s9s17;s10s17;s17;s17;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;s21;/rC:8.2571,.4098,0;9.2467,.5892,0;-.8675,.4975,0;8.5569,-1.3004,0;-.8675,1.5027,0;.8675,1.5027,0;7.9123,-.5351,0;.8675,.4975,0;9.8879,-.1855,0;9.5426,-1.1316,0;;2.5995,.495,0;4.3302,.4949,0;3.4606,-1.0063,0;5.1999,-.0089,0;4.3303,-1.5101,0;11.1711,-1.19,0;6.9275,-.7092,0;0,2.0104,0;3.4648,-.0063,0;5.2043,-1.0139,0;1.7328,-.0038,0;2.601,1.495,0;10.8943,-.2218,0;10.3356,-1.7524,0;12.0986,-.8162,0;11.6397,-2.0734,0;0,-1,0;7.935,.7921,0;9.4181,1.0589,0;-1.3001,.2469,0;8.3852,-1.77,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0087,.8778,0;4.6518,.8777,0;3.2885,-1.4757,0;2.9685,-.9178,0;5.3707,.461,0;5.6925,-.0946,0;4.6497,-1.8948,0;4.0077,-1.892,0;7.0146,-1.2016,0;6.8405,-.2168,0;1.7321,-.5038,0;5.3737,-1.4843,0;

Duplicates DB15173_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p7.sdf

Formula	C₁₈H₁₈ClF₂N₄O₃
MW	411.82
InChIKey	YWGYNGCRVZLMCS-MMUXTEBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.5692
PSA	68.13
MR	106.337
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.70444
PM7_Total_Energy_ev	-5275.4394
PM7_Electronic_Energy_ev	-38496.53217
PM7_Dipole_Debye	10.04411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.999
PM7_LUMO_Energy_ev	-4.478
PM7_COSMO_Area_square_ang	387.05
PM7_COSMO_Volue_cubic_ang	442.15
PM7_Electron_Affinity_ev	4.478
PM7_Ionization_Energy_ev	11.999
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	9.024449175641537
OPENEYE_Name	~{N}-(4-chloro-3-pyridyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc2c(cc1C[NH+]3CCN(CC3)C(=O)Nc4cnccc4Cl)OC(O2)(F)F
Canonical_SMILES	O=C(N1CC[NH+](CC1)Cc1ccc2c(c1)OC(O2)(F)F)Nc1cnccc1Cl
InChI	1/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1/fC18H18ClF2N4O3/h23-24H/q+1
InChI_3D	1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1
AuxInfo	1/1/N:1,2,3,5,15,16,13,14,4,6,18,7,11,8,9,10,12,17,28,26,27,19,22,21,20,23,24,25/E:(5,6)(7,8)(20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNN+NOOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s6;s2;s4d9;s3d8;;;;s13;s14;;s7;s5d6;s12s13s14;s15s16s18;s8s12;d12;s9s17;s10s17;s17;s17;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;s21;/rC:8.2571,.4098,0;9.2467,.5892,0;-.8675,.4975,0;8.5569,-1.3004,0;-.8675,1.5027,0;.8675,1.5027,0;7.9123,-.5351,0;.8675,.4975,0;9.8879,-.1855,0;9.5426,-1.1316,0;;2.5995,.495,0;4.3302,.4949,0;3.4606,-1.0063,0;5.1999,-.0089,0;4.3303,-1.5101,0;11.1711,-1.19,0;6.9275,-.7092,0;0,2.0104,0;3.4648,-.0063,0;5.2043,-1.0139,0;1.7328,-.0038,0;2.601,1.495,0;10.8943,-.2218,0;10.3356,-1.7524,0;12.0986,-.8162,0;11.6397,-2.0734,0;0,-1,0;7.935,.7921,0;9.4181,1.0589,0;-1.3001,.2469,0;8.3852,-1.77,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0087,.8778,0;4.6518,.8777,0;3.2885,-1.4757,0;2.9685,-.9178,0;5.3707,.461,0;5.6925,-.0946,0;4.6497,-1.8948,0;4.0077,-1.892,0;7.0146,-1.2016,0;6.8405,-.2168,0;1.7321,-.5038,0;5.3737,-1.4843,0;
Duplicates	DB15173_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p7.sdf