CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111967_s0_p7 (13087)

Formula C₂₀H₂₅N₂

MW 293.43

InChIKey JQIPQDPOCSWTDD-UENCONHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.0377

PSA 27.09

MR 102.257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.0786

PM7_Total_Energy_ev -3160.13312

PM7_Electronic_Energy_ev -27509.68603

PM7_Dipole_Debye 5.40187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.447

PM7_LUMO_Energy_ev -3.565

PM7_COSMO_Area_square_ang 317.31

PM7_COSMO_Volue_cubic_ang 393.36

PM7_Electron_Affinity_ev 3.565

PM7_Ionization_Energy_ev 12.447

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -8.006

PM7_Electronigativity_ev 8.006

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 7.216396757487052

OPENEYE_Name (5~{R})-3-isopropyl-2,5-dimethyl-5-phenyl-1~{H}-2,4-benzodiazepin-4-ium

SMILES c1ccc(cc1)C2(c3ccccc3CN(C(=[NH+]2)C(C)C)C)C

Canonical_SMILES CC(C1=[NH][C@](C)(c2ccccc2)c2c(CN1C)cccc2)C

InChI 1/C20H24N2/c1-15(2)19-21-20(3,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)4/h5-13,15H,14H2,1-4H3/p+1/fC20H25N2/h21H/q+1

InChI_3D 1S/C20H25N2/c1-15(2)19-21-20(3,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)4/h5-13,15,21H,14H2,1-4H3/t20-/m1/s1

AuxInfo 1/1/N:17,18,16,19,1,2,3,4,5,8,6,7,9,14,20,11,10,12,13,15,21,22/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;s15;;;;s13s17s18;d13s15;s13s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/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;1.4241,-1.1362,0;2.7933,-2.226,0;-1.0007,-.9993,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.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;3.1047,-1.8348,0;2.4819,-2.6172,0;3.1845,-2.5374,0;-.5007,-.9996,0;-1.5007,-.9989,0;-1.0011,-1.4993,0;-2.0004,-.4985,0;-2.5,.0018,0;-1.9996,.5015,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-.9996,.5007,0;.1242,-1.3052,0;

Duplicates CHEMBL111967_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111967_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111967_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111967_s0_p7.sdf

Formula	C₂₀H₂₅N₂
MW	293.43
InChIKey	JQIPQDPOCSWTDD-UENCONHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.0377
PSA	27.09
MR	102.257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.0786
PM7_Total_Energy_ev	-3160.13312
PM7_Electronic_Energy_ev	-27509.68603
PM7_Dipole_Debye	5.40187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.447
PM7_LUMO_Energy_ev	-3.565
PM7_COSMO_Area_square_ang	317.31
PM7_COSMO_Volue_cubic_ang	393.36
PM7_Electron_Affinity_ev	3.565
PM7_Ionization_Energy_ev	12.447
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-8.006
PM7_Electronigativity_ev	8.006
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	7.216396757487052
OPENEYE_Name	(5~{R})-3-isopropyl-2,5-dimethyl-5-phenyl-1~{H}-2,4-benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2(c3ccccc3CN(C(=[NH+]2)C(C)C)C)C
Canonical_SMILES	CC(C1=[NH][C@](C)(c2ccccc2)c2c(CN1C)cccc2)C
InChI	1/C20H24N2/c1-15(2)19-21-20(3,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)4/h5-13,15H,14H2,1-4H3/p+1/fC20H25N2/h21H/q+1
InChI_3D	1S/C20H25N2/c1-15(2)19-21-20(3,17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-22(19)4/h5-13,15,21H,14H2,1-4H3/t20-/m1/s1
AuxInfo	1/1/N:17,18,16,19,1,2,3,4,5,8,6,7,9,14,20,11,10,12,13,15,21,22/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;s15;;;;s13s17s18;d13s15;s13s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/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;1.4241,-1.1362,0;2.7933,-2.226,0;-1.0007,-.9993,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.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;3.1047,-1.8348,0;2.4819,-2.6172,0;3.1845,-2.5374,0;-.5007,-.9996,0;-1.5007,-.9989,0;-1.0011,-1.4993,0;-2.0004,-.4985,0;-2.5,.0018,0;-1.9996,.5015,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-.9996,.5007,0;.1242,-1.3052,0;
Duplicates	CHEMBL111967_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111967_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111967_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111967_s0_p7.sdf