CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111073_p0_t1 (12014)

Formula C₂₁H₂₂ClFN₃O₂

MW 402.88

InChIKey CMTPOUIUNLRIKT-ZNGWDNQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.27

PSA 74.54

MR 117.582

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.7974

PM7_Total_Energy_ev -4751.14185

PM7_Electronic_Energy_ev -38741.27231

PM7_Dipole_Debye 10.6269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.47

PM7_LUMO_Energy_ev -4.732

PM7_COSMO_Area_square_ang 411.21

PM7_COSMO_Volue_cubic_ang 466.55

PM7_Electron_Affinity_ev 4.732

PM7_Ionization_Energy_ev 12.47

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -8.601

PM7_Electronigativity_ev 8.601

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 9.560248255363144

OPENEYE_Name (~{Z})-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-ethyl-ammonium

SMILES c1ccc(c(c1)C2=NC(C(=[NH+]CC)Nc3c2cc(cc3)Cl)CCC(=O)OC)F

Canonical_SMILES CC/[NH]=C/1Nc2ccc(cc2C(=N[C@H]1CCC(=O)OC)c1ccccc1F)Cl

InChI 1/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/p+1/fC21H22ClFN3O2/h24,26H/q+1

InChI_3D 1S/C21H22ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18,24,26H,3,10-11H2,1-2H3/b24-21-/t18-/m0/s1

AuxInfo 1/1/N:17,18,21,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,28,27,24,22,23,25,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s17;d13s16;s10s14;w14s21;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/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;7.117,-.1943,0;3.7246,1.4039,0;2.3684,4.7276,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;2.9402,3.9072,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;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;2.7787,5.0135,0;1.9582,4.4417,0;2.0826,5.1378,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;2.53,3.6213,0;3.3504,4.1931,0;1.8587,2.6229,0;4.0101,3.1292,0;

Duplicates CHEMBL111073_p0_t1;CHEMBL111073_p7_t0;CHEMBL111073_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t1.sdf

Formula	C₂₁H₂₂ClFN₃O₂
MW	402.88
InChIKey	CMTPOUIUNLRIKT-ZNGWDNQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.27
PSA	74.54
MR	117.582
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.7974
PM7_Total_Energy_ev	-4751.14185
PM7_Electronic_Energy_ev	-38741.27231
PM7_Dipole_Debye	10.6269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.47
PM7_LUMO_Energy_ev	-4.732
PM7_COSMO_Area_square_ang	411.21
PM7_COSMO_Volue_cubic_ang	466.55
PM7_Electron_Affinity_ev	4.732
PM7_Ionization_Energy_ev	12.47
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-8.601
PM7_Electronigativity_ev	8.601
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	9.560248255363144
OPENEYE_Name	(~{Z})-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-ethyl-ammonium
SMILES	c1ccc(c(c1)C2=NC(C(=[NH+]CC)Nc3c2cc(cc3)Cl)CCC(=O)OC)F
Canonical_SMILES	CC/[NH]=C/1Nc2ccc(cc2C(=N[C@H]1CCC(=O)OC)c1ccccc1F)Cl
InChI	1/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/p+1/fC21H22ClFN3O2/h24,26H/q+1
InChI_3D	1S/C21H22ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18,24,26H,3,10-11H2,1-2H3/b24-21-/t18-/m0/s1
AuxInfo	1/1/N:17,18,21,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,28,27,24,22,23,25,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s17;d13s16;s10s14;w14s21;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/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;7.117,-.1943,0;3.7246,1.4039,0;2.3684,4.7276,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;2.9402,3.9072,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;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;2.7787,5.0135,0;1.9582,4.4417,0;2.0826,5.1378,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;2.53,3.6213,0;3.3504,4.1931,0;1.8587,2.6229,0;4.0101,3.1292,0;
Duplicates	CHEMBL111073_p0_t1;CHEMBL111073_p7_t0;CHEMBL111073_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t1.sdf