CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01594_s0_t0 (1818)

Formula C₁₈H₁₃ClFN₃O₂

MW 357.77

InChIKey XAXMYHMKTCNRRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.39578

PSA 76.69

MR 98.4338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.19774

PM7_Total_Energy_ev -4266.63209

PM7_Electronic_Energy_ev -31905.13793

PM7_Dipole_Debye 6.67442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 331.26

PM7_COSMO_Volue_cubic_ang 396.52

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.5367228612508987

OPENEYE_Name 3-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3~{H}-1,4-benzodiazepin-1-yl]propanenitrile

SMILES C(#N)CCN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3F)Cl

Canonical_SMILES N#CCCN1C(=O)[C@H](O)N=C(c2c1ccc(c2)Cl)c1ccccc1F

InChI 1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2

InChI_3D 1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2/t17-/m0/s1

AuxInfo 1/0/N:2,3,17,4,6,7,5,1,18,8,13,9,10,12,11,14,16,15,25,24,19,20,21,23,22/rA:38cCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;d4;s8;s5d10;d6s9;s7d8;s9s10;;s15;s1;s17;t1;d14s16;s11s15s18;d15;s16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s23;/rC:.7549,4.8661,0;1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.1964,3.9688,0;1.6379,3.0716,0;.3134,5.7634,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;4.8347,2.1234,0;

Duplicates DB01594_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t0.sdf

Formula	C₁₈H₁₃ClFN₃O₂
MW	357.77
InChIKey	XAXMYHMKTCNRRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.39578
PSA	76.69
MR	98.4338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.19774
PM7_Total_Energy_ev	-4266.63209
PM7_Electronic_Energy_ev	-31905.13793
PM7_Dipole_Debye	6.67442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	331.26
PM7_COSMO_Volue_cubic_ang	396.52
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.5367228612508987
OPENEYE_Name	3-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3~{H}-1,4-benzodiazepin-1-yl]propanenitrile
SMILES	C(#N)CCN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3F)Cl
Canonical_SMILES	N#CCCN1C(=O)[C@H](O)N=C(c2c1ccc(c2)Cl)c1ccccc1F
InChI	1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
InChI_3D	1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2/t17-/m0/s1
AuxInfo	1/0/N:2,3,17,4,6,7,5,1,18,8,13,9,10,12,11,14,16,15,25,24,19,20,21,23,22/rA:38cCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;d4;s8;s5d10;d6s9;s7d8;s9s10;;s15;s1;s17;t1;d14s16;s11s15s18;d15;s16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s23;/rC:.7549,4.8661,0;1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.1964,3.9688,0;1.6379,3.0716,0;.3134,5.7634,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;4.8347,2.1234,0;
Duplicates	DB01594_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t0.sdf