CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00690_p0_t0 (762)

Formula C₂₁H₂₃ClFN₃O

MW 387.89

InChIKey SAADBVWGJQAEFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.5055

PSA 35.91

MR 114.84

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.55562

PM7_Total_Energy_ev -4475.5221

PM7_Electronic_Energy_ev -37450.5637

PM7_Dipole_Debye 3.50538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 383.22

PM7_COSMO_Volue_cubic_ang 462.98

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 3.013561446945338

OPENEYE_Name 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN(CC)CC)F

Canonical_SMILES CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC

InChI 1/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

InChI_3D 1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

AuxInfo 1/0/N:16,17,19,20,1,2,3,5,6,4,21,18,7,15,12,8,9,11,10,14,13,27,26,22,24,23,25/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;;s16;s17;s18;d13s15;s10s14s18;s19s20s21;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC: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;-1.2407,4.9987,0;1.8675,6.528,0;1.6379,3.0716,0;-.2429,4.9324,0;1.3112,5.6971,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;.7549,4.8661,0;3.5119,3.0868,0;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;4.032,1.7982,0;4.1769,1.1908,0;-1.2738,4.4998,0;-1.2075,5.4976,0;-1.7396,5.0318,0;1.452,6.8062,0;2.283,6.2499,0;2.1457,6.9435,0;2.0865,3.2923,0;1.1893,2.8508,0;-.2097,5.4313,0;-.276,4.4335,0;1.7267,5.4189,0;.8957,5.9752,0;1.645,4.1896,0;.7478,3.7481,0;

Duplicates DB00690_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p0_t0.sdf

Formula	C₂₁H₂₃ClFN₃O
MW	387.89
InChIKey	SAADBVWGJQAEFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.5055
PSA	35.91
MR	114.84
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.55562
PM7_Total_Energy_ev	-4475.5221
PM7_Electronic_Energy_ev	-37450.5637
PM7_Dipole_Debye	3.50538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	383.22
PM7_COSMO_Volue_cubic_ang	462.98
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	3.013561446945338
OPENEYE_Name	7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN(CC)CC)F
Canonical_SMILES	CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC
InChI	1/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChI_3D	1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
AuxInfo	1/0/N:16,17,19,20,1,2,3,5,6,4,21,18,7,15,12,8,9,11,10,14,13,27,26,22,24,23,25/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;;s16;s17;s18;d13s15;s10s14s18;s19s20s21;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC: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;-1.2407,4.9987,0;1.8675,6.528,0;1.6379,3.0716,0;-.2429,4.9324,0;1.3112,5.6971,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;.7549,4.8661,0;3.5119,3.0868,0;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;4.032,1.7982,0;4.1769,1.1908,0;-1.2738,4.4998,0;-1.2075,5.4976,0;-1.7396,5.0318,0;1.452,6.8062,0;2.283,6.2499,0;2.1457,6.9435,0;2.0865,3.2923,0;1.1893,2.8508,0;-.2097,5.4313,0;-.276,4.4335,0;1.7267,5.4189,0;.8957,5.9752,0;1.645,4.1896,0;.7478,3.7481,0;
Duplicates	DB00690_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p0_t0.sdf