CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111900_s0_p0 (12999)

Formula C₂₂H₂₇N₃

MW 333.48

InChIKey QGJKYUARWVPLIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.4172

PSA 18.84

MR 115.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.02692

PM7_Total_Energy_ev -3624.127

PM7_Electronic_Energy_ev -32296.02573

PM7_Dipole_Debye 2.81612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 354.21

PM7_COSMO_Volue_cubic_ang 440.89

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -4.0665

PM7_Electronigativity_ev 4.0665

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 1.9567414802981895

OPENEYE_Name (5~{R})-2-methyl-5-phenyl-3-(1-piperidylmethyl)-1,5-dihydro-2,4-benzodiazepine

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=N2)CN4CCCCC4)C

Canonical_SMILES CN1Cc2ccccc2[C@H](N=C1CN1CCCCC1)c1ccccc1

InChI 1/C22H27N3/c1-24-16-19-12-6-7-13-20(19)22(18-10-4-2-5-11-18)23-21(24)17-25-14-8-3-9-15-25/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3

InChI_3D 1S/C22H27N3/c1-24-16-19-12-6-7-13-20(19)22(18-10-4-2-5-11-18)23-21(24)17-25-14-8-3-9-15-25/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:21,1,15,2,3,4,5,16,17,6,7,8,9,18,19,14,22,10,11,12,13,20,23,24,25/E:(4,5)(8,9)(10,11)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;;s15;s15;s16;s17;s10s12;;s13;d13s20;s13s14s21;s18s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;/rC:.1239,-3.8514,0;-.4436,-3.028,0;1.1212,-3.7773,0;3.9596,.4979,0;3.9567,-.5076,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.0895,1.006,0;3.0837,-1.0052,0;.9922,-2.0381,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;-4.0104,.0029,0;-3.5123,.8701,0;-3.5135,-.8649,0;-2.5071,.8693,0;-2.5083,-.8657,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2,.0015,0;-.092,-4.3023,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.3936,.7462,0;4.3887,-.7594,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-4.394,-.3178,0;-4.3935,.3242,0;-3.9823,1.0405,0;-3.4256,1.3625,0;-3.4275,-1.3575,0;-3.9838,-1.0347,0;-2.5945,1.3616,0;-2.0378,1.0418,0;-2.0393,-1.0389,0;-2.5965,-1.3578,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;

Duplicates CHEMBL111900_s0_p0;CHEMBL1794840_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p0.sdf

Formula	C₂₂H₂₇N₃
MW	333.48
InChIKey	QGJKYUARWVPLIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.4172
PSA	18.84
MR	115.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.02692
PM7_Total_Energy_ev	-3624.127
PM7_Electronic_Energy_ev	-32296.02573
PM7_Dipole_Debye	2.81612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	354.21
PM7_COSMO_Volue_cubic_ang	440.89
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-4.0665
PM7_Electronigativity_ev	4.0665
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	1.9567414802981895
OPENEYE_Name	(5~{R})-2-methyl-5-phenyl-3-(1-piperidylmethyl)-1,5-dihydro-2,4-benzodiazepine
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=N2)CN4CCCCC4)C
Canonical_SMILES	CN1Cc2ccccc2[C@H](N=C1CN1CCCCC1)c1ccccc1
InChI	1/C22H27N3/c1-24-16-19-12-6-7-13-20(19)22(18-10-4-2-5-11-18)23-21(24)17-25-14-8-3-9-15-25/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3
InChI_3D	1S/C22H27N3/c1-24-16-19-12-6-7-13-20(19)22(18-10-4-2-5-11-18)23-21(24)17-25-14-8-3-9-15-25/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:21,1,15,2,3,4,5,16,17,6,7,8,9,18,19,14,22,10,11,12,13,20,23,24,25/E:(4,5)(8,9)(10,11)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;;s15;s15;s16;s17;s10s12;;s13;d13s20;s13s14s21;s18s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;/rC:.1239,-3.8514,0;-.4436,-3.028,0;1.1212,-3.7773,0;3.9596,.4979,0;3.9567,-.5076,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.0895,1.006,0;3.0837,-1.0052,0;.9922,-2.0381,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;-4.0104,.0029,0;-3.5123,.8701,0;-3.5135,-.8649,0;-2.5071,.8693,0;-2.5083,-.8657,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2,.0015,0;-.092,-4.3023,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.3936,.7462,0;4.3887,-.7594,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-4.394,-.3178,0;-4.3935,.3242,0;-3.9823,1.0405,0;-3.4256,1.3625,0;-3.4275,-1.3575,0;-3.9838,-1.0347,0;-2.5945,1.3616,0;-2.0378,1.0418,0;-2.0393,-1.0389,0;-2.5965,-1.3578,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;
Duplicates	CHEMBL111900_s0_p0;CHEMBL1794840_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p0.sdf