CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00579_s0_p7 (633)

Formula C₁₆H₁₄ClN₂O

MW 285.75

InChIKey ZPXSCAKFGYXMGA-PDLKOMSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.1969

PSA 47.32

MR 87.0865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.42705

PM7_Total_Energy_ev -3081.05407

PM7_Electronic_Energy_ev -22250.7137

PM7_Dipole_Debye 10.9454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.475

PM7_LUMO_Energy_ev -4.924

PM7_COSMO_Area_square_ang 284.82

PM7_COSMO_Volue_cubic_ang 323.17

PM7_Electron_Affinity_ev 4.924

PM7_Ionization_Energy_ev 12.475

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -8.6995

PM7_Electronigativity_ev 8.6995

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 10.022685770096675

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

SMILES c1ccc2c(c1)C3=[NH+]CCN3C2(c4ccc(cc4)Cl)O

Canonical_SMILES Clc1ccc(cc1)[C@@]1(O)c2ccccc2C2=[NH]CCN12

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/p+1/fC16H14ClN2O/h18H/q+1

InChI_3D 1S/C16H14ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,18,20H,9-10H2/t16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHH/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;s17;/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;3.1272,2.5939,0;

Duplicates DB00579_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p7.sdf

Formula	C₁₆H₁₄ClN₂O
MW	285.75
InChIKey	ZPXSCAKFGYXMGA-PDLKOMSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.1969
PSA	47.32
MR	87.0865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.42705
PM7_Total_Energy_ev	-3081.05407
PM7_Electronic_Energy_ev	-22250.7137
PM7_Dipole_Debye	10.9454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.475
PM7_LUMO_Energy_ev	-4.924
PM7_COSMO_Area_square_ang	284.82
PM7_COSMO_Volue_cubic_ang	323.17
PM7_Electron_Affinity_ev	4.924
PM7_Ionization_Energy_ev	12.475
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-8.6995
PM7_Electronigativity_ev	8.6995
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	10.022685770096675
OPENEYE_Name	(5~{R})-5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-1-ium-5-ol
SMILES	c1ccc2c(c1)C3=[NH+]CCN3C2(c4ccc(cc4)Cl)O
Canonical_SMILES	Clc1ccc(cc1)[C@@]1(O)c2ccccc2C2=[NH]CCN12
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/p+1/fC16H14ClN2O/h18H/q+1
InChI_3D	1S/C16H14ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,18,20H,9-10H2/t16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHH/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;s17;/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;3.1272,2.5939,0;
Duplicates	DB00579_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00579_s0_p7.sdf