CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17129 (13361)

Formula C₂₀H₁₆ClN₃O₂

MW 365.82

InChIKey GCWIQUVXWZWCLE-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 4.2068

PSA 81.48

MR 103.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.29404

PM7_Total_Energy_ev -4086.64735

PM7_Electronic_Energy_ev -32241.43549

PM7_Dipole_Debye 1.77681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 359.81

PM7_COSMO_Volue_cubic_ang 413.59

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 3.05380677613321

OPENEYE_Name 2-[(4~{S})-6-(4-chlorophenyl)-1-methyl-4~{H}-isoxazolo[5,4-d][2]benzazepin-4-yl]acetamide

SMILES c1ccc2c(c1)-c3c(onc3C)C(N=C2c4ccc(cc4)Cl)CC(=O)N

Canonical_SMILES NC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)cccc2

InChI 1/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/f/h22H2

InChI_3D 1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,20,15,11,13,9,12,18,17,10,16,14,26,23,22,21,24,25/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;s5d6;d4s9;s7d8;d10;s10;s11s12;;s14;s15;s17s18;d15;d16s18;s17;d17;s14s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s23;s23;/rC:2.8121,-2.7734,0;2.5896,-1.7985,0;2.0791,-3.4536,0;1.634,-1.5037,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1235,-3.1588,0;.5,-3.9406,0;;.901,-2.1839,0;0,2.0104,0;-.5,-3.9406,0;.809,-4.8917,0;0,-1.75,0;-2.9254,-2.291,0;-1.1235,-3.1588,0;2.4734,-5.4325,0;-2.0245,-2.7249,0;0,-5.4795,0;-.901,-2.1839,0;-3.7517,-2.8544,0;-3.0002,-1.2938,0;-.809,-4.8917,0;0,3.0104,0;3.2899,-2.9208,0;2.9561,-1.4584,0;2.1903,-3.941,0;1.5228,-1.0162,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4352,-3.5497,0;2.6279,-4.957,0;2.3189,-5.908,0;2.9489,-5.587,0;-1.8075,-2.2744,0;-2.2414,-3.1754,0;-3.7143,-3.353,0;-4.2022,-2.6374,0;

Duplicates DB17129

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17129.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17129.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17129.sdf

Formula	C₂₀H₁₆ClN₃O₂
MW	365.82
InChIKey	GCWIQUVXWZWCLE-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	4.2068
PSA	81.48
MR	103.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.29404
PM7_Total_Energy_ev	-4086.64735
PM7_Electronic_Energy_ev	-32241.43549
PM7_Dipole_Debye	1.77681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	359.81
PM7_COSMO_Volue_cubic_ang	413.59
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	3.05380677613321
OPENEYE_Name	2-[(4~{S})-6-(4-chlorophenyl)-1-methyl-4~{H}-isoxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILES	c1ccc2c(c1)-c3c(onc3C)C(N=C2c4ccc(cc4)Cl)CC(=O)N
Canonical_SMILES	NC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)cccc2
InChI	1/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/f/h22H2
InChI_3D	1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,20,15,11,13,9,12,18,17,10,16,14,26,23,22,21,24,25/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;s5d6;d4s9;s7d8;d10;s10;s11s12;;s14;s15;s17s18;d15;d16s18;s17;d17;s14s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s23;s23;/rC:2.8121,-2.7734,0;2.5896,-1.7985,0;2.0791,-3.4536,0;1.634,-1.5037,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1235,-3.1588,0;.5,-3.9406,0;;.901,-2.1839,0;0,2.0104,0;-.5,-3.9406,0;.809,-4.8917,0;0,-1.75,0;-2.9254,-2.291,0;-1.1235,-3.1588,0;2.4734,-5.4325,0;-2.0245,-2.7249,0;0,-5.4795,0;-.901,-2.1839,0;-3.7517,-2.8544,0;-3.0002,-1.2938,0;-.809,-4.8917,0;0,3.0104,0;3.2899,-2.9208,0;2.9561,-1.4584,0;2.1903,-3.941,0;1.5228,-1.0162,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4352,-3.5497,0;2.6279,-4.957,0;2.3189,-5.908,0;2.9489,-5.587,0;-1.8075,-2.2744,0;-2.2414,-3.1754,0;-3.7143,-3.353,0;-4.2022,-2.6374,0;
Duplicates	DB17129
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17129.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17129.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17129.sdf