CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110962_s0_p7 (11873)

Formula C₂₁H₂₇N₃O

MW 337.46

InChIKey WPMBMNHZYPXRMU-XABTTXRTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.6919

PSA 40.76

MR 113.925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 393.25396

PM7_Total_Energy_ev -3780.59437

PM7_Electronic_Energy_ev -33455.39553

PM7_Dipole_Debye 13.30751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.003

PM7_LUMO_Energy_ev -8.016

PM7_COSMO_Area_square_ang 356.48

PM7_COSMO_Volue_cubic_ang 433.9

PM7_Electron_Affinity_ev 8.016

PM7_Ionization_Energy_ev 15.003

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -11.5095

PM7_Electronigativity_ev 11.5095

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 18.95929443967368

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

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)C[NH+]4CCOCC4)C

Canonical_SMILES CN1Cc2ccccc2[C@H]([NH]=C1C[NH+]1CCOCC1)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/p+2/fC21H27N3O/h22,24H/q+2

InChI_3D 1S/C21H26N3O/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/h2-10,21-22H,11-16H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s24;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;3.9596,.4979,0;3.9567,-.5076,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0895,1.006,0;3.0837,-1.0052,0;.6683,-2.7146,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;-3.6881,.3483,0;-2.5752,-.9826,0;-4.4593,-.2965,0;-3.3463,-1.6275,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2.75,.002,0;-4.2922,-1.2876,0;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.3936,.7462,0;4.3887,-.7594,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-3.4366,.7805,0;-4.0703,.6708,0;-2.3255,-1.4158,0;-2.1054,-.8115,0;-4.7077,.1374,0;-4.9301,-.4648,0;-3.5953,-2.061,0;-2.9632,-1.9487,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-.9996,.5007,0;-1.0004,-.4993,0;.1242,-1.3052,0;-2.6619,.4942,0;

Duplicates CHEMBL110962_s0_p7;CHEMBL1794843_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p7.sdf

Formula	C₂₁H₂₇N₃O
MW	337.46
InChIKey	WPMBMNHZYPXRMU-XABTTXRTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.6919
PSA	40.76
MR	113.925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	393.25396
PM7_Total_Energy_ev	-3780.59437
PM7_Electronic_Energy_ev	-33455.39553
PM7_Dipole_Debye	13.30751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.003
PM7_LUMO_Energy_ev	-8.016
PM7_COSMO_Area_square_ang	356.48
PM7_COSMO_Volue_cubic_ang	433.9
PM7_Electron_Affinity_ev	8.016
PM7_Ionization_Energy_ev	15.003
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-11.5095
PM7_Electronigativity_ev	11.5095
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	18.95929443967368
OPENEYE_Name	4-[[(5~{R})-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-4-ium-3-yl]methyl]morpholin-4-ium
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)C[NH+]4CCOCC4)C
Canonical_SMILES	CN1Cc2ccccc2[C@H]([NH]=C1C[NH+]1CCOCC1)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/p+2/fC21H27N3O/h22,24H/q+2
InChI_3D	1S/C21H26N3O/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/h2-10,21-22H,11-16H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s24;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;3.9596,.4979,0;3.9567,-.5076,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0895,1.006,0;3.0837,-1.0052,0;.6683,-2.7146,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;-3.6881,.3483,0;-2.5752,-.9826,0;-4.4593,-.2965,0;-3.3463,-1.6275,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2.75,.002,0;-4.2922,-1.2876,0;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.3936,.7462,0;4.3887,-.7594,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-3.4366,.7805,0;-4.0703,.6708,0;-2.3255,-1.4158,0;-2.1054,-.8115,0;-4.7077,.1374,0;-4.9301,-.4648,0;-3.5953,-2.061,0;-2.9632,-1.9487,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-.9996,.5007,0;-1.0004,-.4993,0;.1242,-1.3052,0;-2.6619,.4942,0;
Duplicates	CHEMBL110962_s0_p7;CHEMBL1794843_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110962_s0_p7.sdf