CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13335_t0 (11073)

Formula C₁₈H₁₃ClN₂O

MW 308.77

InChIKey MFZOSKPPVCIFMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.6578

PSA 32.67

MR 95.727

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.97753

PM7_Total_Energy_ev -3318.45183

PM7_Electronic_Energy_ev -24077.7649

PM7_Dipole_Debye 3.39664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 316.02

PM7_COSMO_Volue_cubic_ang 359.41

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.2174464585834333

OPENEYE_Name 7-chloro-5-phenyl-1-prop-2-ynyl-3~{H}-1,4-benzodiazepin-2-one

SMILES C#CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl

Canonical_SMILES C#CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1

InChI 1/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

InChI_3D 1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,18,10,17,11,14,12,13,16,15,22,19,20,21/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d8;;d6s7;s10;s8d12;s9d10;s11s12;;s16;s2;d15s17;s13s16s18;d16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;/rC:.7549,4.8661,0;1.1964,3.9688,0;2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.5342,5.3147,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;2.0865,3.2923,0;1.1893,2.8508,0;

Duplicates DB13335_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13335_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13335_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13335_t0.sdf

Formula	C₁₈H₁₃ClN₂O
MW	308.77
InChIKey	MFZOSKPPVCIFMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.6578
PSA	32.67
MR	95.727
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.97753
PM7_Total_Energy_ev	-3318.45183
PM7_Electronic_Energy_ev	-24077.7649
PM7_Dipole_Debye	3.39664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	316.02
PM7_COSMO_Volue_cubic_ang	359.41
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.2174464585834333
OPENEYE_Name	7-chloro-5-phenyl-1-prop-2-ynyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	C#CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl
Canonical_SMILES	C#CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1
InChI	1/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChI_3D	1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,18,10,17,11,14,12,13,16,15,22,19,20,21/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d8;;d6s7;s10;s8d12;s9d10;s11s12;;s16;s2;d15s17;s13s16s18;d16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;/rC:.7549,4.8661,0;1.1964,3.9688,0;2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.5342,5.3147,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;2.0865,3.2923,0;1.1893,2.8508,0;
Duplicates	DB13335_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13335_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13335_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13335_t0.sdf