CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00579_s0_p0 (632)

Formula C₁₆H₁₃ClN₂O

MW 284.74

InChIKey ZPXSCAKFGYXMGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 1.9827

PSA 35.83

MR 86.1238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.9255

PM7_Total_Energy_ev -3073.60289

PM7_Electronic_Energy_ev -21922.414

PM7_Dipole_Debye 1.00124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 281.4

PM7_COSMO_Volue_cubic_ang 320.54

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.8982127229488706

OPENEYE_Name (5~{R})-5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol

SMILES c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O

Canonical_SMILES Clc1ccc(cc1)[C@@]1(O)c2ccccc2C2=NCCN12

InChI 1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2

InChI_3D 1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,15,10,12,9,11,13,16,20,17,18,19/E:(5,6)(7,8)/rA:33cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;s14;s10s11;d13s14;s13s15s16;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s19;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;5.0767,-.6929,0;4.2085,-2.1951,0;5.947,-1.1959,0;5.0788,-2.6981,0;1.7426,.9967,0;4.2119,-1.1951,0;1.7415,-.0079,0;5.9525,-2.201,0;2.6984,1.3061,0;4.2379,1.8138,0;4.2422,.8118,0;2.6967,-.3194,0;3.2838,2.1191,0;3.2908,.4981,0;1.9837,-1.9176,0;6.8183,-2.7014,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;5.0762,-.1929,0;3.775,-2.4443,0;6.3794,-.9448,0;5.0771,-3.1981,0;4.3397,2.3033,0;4.7354,1.7637,0;4.7392,.8662,0;4.3483,.3232,0;1.4864,-1.9695,0;

Duplicates DB00579_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p0.sdf

Formula	C₁₆H₁₃ClN₂O
MW	284.74
InChIKey	ZPXSCAKFGYXMGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	1.9827
PSA	35.83
MR	86.1238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.9255
PM7_Total_Energy_ev	-3073.60289
PM7_Electronic_Energy_ev	-21922.414
PM7_Dipole_Debye	1.00124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	281.4
PM7_COSMO_Volue_cubic_ang	320.54
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.8982127229488706
OPENEYE_Name	(5~{R})-5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol
SMILES	c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
Canonical_SMILES	Clc1ccc(cc1)[C@@]1(O)c2ccccc2C2=NCCN12
InChI	1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
InChI_3D	1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,15,10,12,9,11,13,16,20,17,18,19/E:(5,6)(7,8)/rA:33cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;s14;s10s11;d13s14;s13s15s16;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s19;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;5.0767,-.6929,0;4.2085,-2.1951,0;5.947,-1.1959,0;5.0788,-2.6981,0;1.7426,.9967,0;4.2119,-1.1951,0;1.7415,-.0079,0;5.9525,-2.201,0;2.6984,1.3061,0;4.2379,1.8138,0;4.2422,.8118,0;2.6967,-.3194,0;3.2838,2.1191,0;3.2908,.4981,0;1.9837,-1.9176,0;6.8183,-2.7014,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;5.0762,-.1929,0;3.775,-2.4443,0;6.3794,-.9448,0;5.0771,-3.1981,0;4.3397,2.3033,0;4.7354,1.7637,0;4.7392,.8662,0;4.3483,.3232,0;1.4864,-1.9695,0;
Duplicates	DB00579_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p0.sdf