CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04903_s0 (5256)

Formula C₂₃H₂₂ClN₃O₂

MW 407.9

InChIKey HIUPRQPBWVEQJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.4451

PSA 63.16

MR 118.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.43352

PM7_Total_Energy_ev -4537.0092

PM7_Electronic_Energy_ev -40229.6533

PM7_Dipole_Debye 8.10921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 384.03

PM7_COSMO_Volue_cubic_ang 480.16

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -5.546

PM7_Electronigativity_ev 5.546

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 3.923229081632653

OPENEYE_Name (3~{R})-2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxo-hexyl)isoindolin-1-one

SMILES c1ccc2c(c1)C(=O)N(C2CC(=O)CCC(C)C)c3ccc4ccc(nc4n3)Cl

Canonical_SMILES CC(CCC(=O)C[C@H]1N(c2ccc3c(n2)nc(cc3)Cl)C(=O)c2c1cccc2)C

InChI 1/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3

InChI_3D 1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:18,19,2,1,6,5,22,4,3,21,8,7,20,23,9,16,11,10,17,14,13,12,15,29,25,24,26,28,27/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3s4;d5;d6s10;d9;s7;s8;s10;;s11;;;s16s17;s16;s21;s18s19s22;s12d13;s12d14;s13s15s17;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.4683,3.5763,0;-3.9685,2.7037,0;.8707,-.4993,0;2.6039,-.5053,0;-2.4676,3.5765,0;-3.4681,1.8314,0;;3.4805,-.0073,0;1.7371,0,0;-1.9616,2.714,0;-2.4625,1.8403,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;-.9758,2.5076,0;-4.006,-.5292,0;-1.7862,1.0941,0;-4.6773,-3.6194,0;-3.5755,-4.506,0;-3.1988,.0611,0;-3.8984,-1.5234,0;-3.7908,-2.5176,0;-3.6831,-3.5118,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-.2347,3.1791,0;-4.9208,-.1253,0;4.3535,1.4968,0;-3.719,4.0089,0;-4.4685,2.7037,0;.8712,-.9993,0;2.6011,-1.0053,0;-2.2191,4.0104,0;-3.7168,1.3976,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.535,.6618,0;-4.7312,-3.1223,0;-4.6235,-4.1165,0;-5.1744,-3.6732,0;-4.0726,-4.5598,0;-3.0784,-4.4522,0;-3.5217,-5.0031,0;-2.9037,-.3425,0;-3.494,.4647,0;-4.3955,-1.5772,0;-3.4013,-1.4696,0;-4.2879,-2.5714,0;-3.2937,-2.4638,0;-3.1861,-3.458,0;

Duplicates DB04903_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04903_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04903_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04903_s0.sdf

Formula	C₂₃H₂₂ClN₃O₂
MW	407.9
InChIKey	HIUPRQPBWVEQJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.4451
PSA	63.16
MR	118.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.43352
PM7_Total_Energy_ev	-4537.0092
PM7_Electronic_Energy_ev	-40229.6533
PM7_Dipole_Debye	8.10921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	384.03
PM7_COSMO_Volue_cubic_ang	480.16
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-5.546
PM7_Electronigativity_ev	5.546
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	3.923229081632653
OPENEYE_Name	(3~{R})-2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxo-hexyl)isoindolin-1-one
SMILES	c1ccc2c(c1)C(=O)N(C2CC(=O)CCC(C)C)c3ccc4ccc(nc4n3)Cl
Canonical_SMILES	CC(CCC(=O)C[C@H]1N(c2ccc3c(n2)nc(cc3)Cl)C(=O)c2c1cccc2)C
InChI	1/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
InChI_3D	1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:18,19,2,1,6,5,22,4,3,21,8,7,20,23,9,16,11,10,17,14,13,12,15,29,25,24,26,28,27/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3s4;d5;d6s10;d9;s7;s8;s10;;s11;;;s16s17;s16;s21;s18s19s22;s12d13;s12d14;s13s15s17;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.4683,3.5763,0;-3.9685,2.7037,0;.8707,-.4993,0;2.6039,-.5053,0;-2.4676,3.5765,0;-3.4681,1.8314,0;;3.4805,-.0073,0;1.7371,0,0;-1.9616,2.714,0;-2.4625,1.8403,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;-.9758,2.5076,0;-4.006,-.5292,0;-1.7862,1.0941,0;-4.6773,-3.6194,0;-3.5755,-4.506,0;-3.1988,.0611,0;-3.8984,-1.5234,0;-3.7908,-2.5176,0;-3.6831,-3.5118,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-.2347,3.1791,0;-4.9208,-.1253,0;4.3535,1.4968,0;-3.719,4.0089,0;-4.4685,2.7037,0;.8712,-.9993,0;2.6011,-1.0053,0;-2.2191,4.0104,0;-3.7168,1.3976,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.535,.6618,0;-4.7312,-3.1223,0;-4.6235,-4.1165,0;-5.1744,-3.6732,0;-4.0726,-4.5598,0;-3.0784,-4.4522,0;-3.5217,-5.0031,0;-2.9037,-.3425,0;-3.494,.4647,0;-4.3955,-1.5772,0;-3.4013,-1.4696,0;-4.2879,-2.5714,0;-3.2937,-2.4638,0;-3.1861,-3.458,0;
Duplicates	DB04903_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04903_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04903_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04903_s0.sdf