CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13102 (10867)

Formula C₁₉H₂₀ClN₃O₃

MW 373.84

InChIKey MCPBSUCAISQZQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.389

PSA 66.65

MR 101.818

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.71598

PM7_Total_Energy_ev -4312.39034

PM7_Electronic_Energy_ev -32785.881

PM7_Dipole_Debye 3.31757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 386.21

PM7_COSMO_Volue_cubic_ang 433.89

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.515

PM7_Electronigativity_ev 5.515

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.898388233786209

OPENEYE_Name 5-[7-chloro-2-[(1~{S})-1-cyclopropylethyl]-1-oxo-isoindolin-5-yl]-~{N},~{N}-dimethyl-isoxazole-3-carboxamide

SMILES c1c(cc(c2c1CN(C2=O)C(C3CC3)C)Cl)c4cc(no4)C(=O)N(C)C

Canonical_SMILES O=C(c1noc(c1)c1cc(Cl)c2c(c1)CN(C2=O)[C@H](C1CC1)C)N(C)C

InChI 1/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3

InChI_3D 1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:16,17,18,13,14,1,2,3,12,19,15,4,6,7,9,8,5,11,10,26,20,22,21,24,23,25/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;d3s4;s3;s5;s9;s6;;s13;s13s14;;;;s15s16;d9;s10s12s19;s11s17s18;d10;d11;s8s20;s7;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:.868,1.5137,0;;-.9719,2.4977,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8675,1.5033,0;-1.952,2.7035,0;2.6938,-.3126,0;-2.3599,3.6165,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;4.2857,2.2523,0;4.2859,-.4977,0;-.7785,4.3231,0;-2.1811,5.3393,0;4.2858,.5023,0;-2.4527,1.8361,0;3.2858,.5022,0;-1.7732,4.4263,0;3.0028,-1.2637,0;-3.3546,3.7198,0;-1.7789,1.091,0;.8674,-1.4979,0;.868,2.0137,0;-.4327,-.2506,0;-.6007,2.8328,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;3.7934,2.3394,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;-.8301,3.8257,0;-.7269,4.8204,0;-.2812,4.2715,0;-1.7246,5.5433,0;-2.6376,5.1354,0;-2.3851,5.7958,0;4.7858,.5023,0;

Duplicates DB13102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13102.sdf

Formula	C₁₉H₂₀ClN₃O₃
MW	373.84
InChIKey	MCPBSUCAISQZQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.389
PSA	66.65
MR	101.818
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.71598
PM7_Total_Energy_ev	-4312.39034
PM7_Electronic_Energy_ev	-32785.881
PM7_Dipole_Debye	3.31757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	386.21
PM7_COSMO_Volue_cubic_ang	433.89
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.515
PM7_Electronigativity_ev	5.515
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.898388233786209
OPENEYE_Name	5-[7-chloro-2-[(1~{S})-1-cyclopropylethyl]-1-oxo-isoindolin-5-yl]-~{N},~{N}-dimethyl-isoxazole-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)Cl)c4cc(no4)C(=O)N(C)C
Canonical_SMILES	O=C(c1noc(c1)c1cc(Cl)c2c(c1)CN(C2=O)[C@H](C1CC1)C)N(C)C
InChI	1/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3
InChI_3D	1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:16,17,18,13,14,1,2,3,12,19,15,4,6,7,9,8,5,11,10,26,20,22,21,24,23,25/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;d3s4;s3;s5;s9;s6;;s13;s13s14;;;;s15s16;d9;s10s12s19;s11s17s18;d10;d11;s8s20;s7;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:.868,1.5137,0;;-.9719,2.4977,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8675,1.5033,0;-1.952,2.7035,0;2.6938,-.3126,0;-2.3599,3.6165,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;4.2857,2.2523,0;4.2859,-.4977,0;-.7785,4.3231,0;-2.1811,5.3393,0;4.2858,.5023,0;-2.4527,1.8361,0;3.2858,.5022,0;-1.7732,4.4263,0;3.0028,-1.2637,0;-3.3546,3.7198,0;-1.7789,1.091,0;.8674,-1.4979,0;.868,2.0137,0;-.4327,-.2506,0;-.6007,2.8328,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;3.7934,2.3394,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;-.8301,3.8257,0;-.7269,4.8204,0;-.2812,4.2715,0;-1.7246,5.5433,0;-2.6376,5.1354,0;-2.3851,5.7958,0;4.7858,.5023,0;
Duplicates	DB13102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13102.sdf