CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110962_s0_p0 (11872)

Formula C₂₁H₂₅N₃O

MW 335.45

InChIKey WPMBMNHZYPXRMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.2635

PSA 28.07

MR 112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.03107

PM7_Total_Energy_ev -3769.06734

PM7_Electronic_Energy_ev -32509.70923

PM7_Dipole_Debye 3.37458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 347.82

PM7_COSMO_Volue_cubic_ang 429.14

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.1605

PM7_Electronigativity_ev 4.1605

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.0419677067358735

OPENEYE_Name 4-[[(5~{R})-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl]methyl]morpholine

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=N2)CN4CCOCC4)C

Canonical_SMILES CN1Cc2ccccc2[C@H](N=C1CN1CCOCC1)c1ccccc1

InChI 1/C21H25N3O/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24/h2-10,21H,11-16H2,1H3

InChI_3D 1S/C21H25N3O/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24/h2-10,21H,11-16H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,15,16,17,18,14,21,10,11,12,13,19,22,23,24,25/E:(3,4)(7,8)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;;;s15;s16;s10s12;;s13;d13s19;s13s14s20;s15s16s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;/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;-2.4981,-.8657,0;-2.4969,.8693,0;-3.5033,-.865,0;-3.5021,.87,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2,.0015,0;-4.0104,.0029,0;-.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;-2.0281,-1.0361,0;-2.5848,-1.3581,0;-2.5829,1.3619,0;-2.0266,1.0391,0;-3.4159,-1.3572,0;-3.9726,-1.0375,0;-3.9711,1.0432,0;-3.4139,1.3622,0;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 CHEMBL110962_s0_p0;CHEMBL1794843_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p0.sdf

Formula	C₂₁H₂₅N₃O
MW	335.45
InChIKey	WPMBMNHZYPXRMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.2635
PSA	28.07
MR	112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.03107
PM7_Total_Energy_ev	-3769.06734
PM7_Electronic_Energy_ev	-32509.70923
PM7_Dipole_Debye	3.37458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	347.82
PM7_COSMO_Volue_cubic_ang	429.14
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.1605
PM7_Electronigativity_ev	4.1605
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.0419677067358735
OPENEYE_Name	4-[[(5~{R})-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl]methyl]morpholine
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=N2)CN4CCOCC4)C
Canonical_SMILES	CN1Cc2ccccc2[C@H](N=C1CN1CCOCC1)c1ccccc1
InChI	1/C21H25N3O/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24/h2-10,21H,11-16H2,1H3
InChI_3D	1S/C21H25N3O/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24/h2-10,21H,11-16H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,15,16,17,18,14,21,10,11,12,13,19,22,23,24,25/E:(3,4)(7,8)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;;;s15;s16;s10s12;;s13;d13s19;s13s14s20;s15s16s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;/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;-2.4981,-.8657,0;-2.4969,.8693,0;-3.5033,-.865,0;-3.5021,.87,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2,.0015,0;-4.0104,.0029,0;-.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;-2.0281,-1.0361,0;-2.5848,-1.3581,0;-2.5829,1.3619,0;-2.0266,1.0391,0;-3.4159,-1.3572,0;-3.9726,-1.0375,0;-3.9711,1.0432,0;-3.4139,1.3622,0;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	CHEMBL110962_s0_p0;CHEMBL1794843_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p0.sdf