CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112447_s0_p0_t0 (13650)

Formula C₂₂H₃₀N₄

MW 350.51

InChIKey YMYQTWZTBUQRPW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.2732

PSA 30.87

MR 116.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.72155

PM7_Total_Energy_ev -3850.49269

PM7_Electronic_Energy_ev -34871.24754

PM7_Dipole_Debye 3.5948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 392.48

PM7_COSMO_Volue_cubic_ang 466.79

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.0985

PM7_Electronigativity_ev 4.0985

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 1.9792273182514435

OPENEYE_Name ~{N}',~{N}'-diethyl-~{N}-[(5~{R})-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl]ethane-1,2-diamine

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=N2)NCCN(CC)CC)C

Canonical_SMILES CCN(CCNC1=N[C@H](c2ccccc2)c2c(CN1C)cccc2)CC

InChI 1/C22H30N4/c1-4-26(5-2)16-15-23-22-24-21(18-11-7-6-8-12-18)20-14-10-9-13-19(20)17-25(22)3/h6-14,21H,4-5,15-17H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H30N4/c1-4-26(5-2)16-15-23-22-24-21(18-11-7-6-8-12-18)20-14-10-9-13-19(20)17-25(22)3/h6-14,21H,4-5,15-17H2,1-3H3,(H,23,24)/t21-/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,4,5,6,7,8,9,21,22,14,10,11,12,15,13,25,23,24,26/E:(1,2)(4,5)(7,8)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;;;s16;s17;;s21;d13s15;s13s14s18;s13s21;s19s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;-4.9647,-.8624,0;-3.2305,2.1363,0;-.6542,2.2829,0;-4.0983,-.363,0;-3.2312,1.1363,0;-1.5006,-.8649,0;-2.3663,-.3643,0;.436,-.9143,0;.4384,.9159,0;-1,.0007,0;-3.232,.1363,0;-.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;1.8153,-1.4476,0;-4.715,-1.2956,0;-5.2144,-.4292,0;-5.3979,-1.1121,0;-3.7305,2.1367,0;-2.7305,2.136,0;-3.2301,2.6363,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-4.348,.0702,0;-3.8487,-.7962,0;-2.7312,1.136,0;-3.7312,1.1367,0;-1.7509,-1.2978,0;-1.0678,-1.1152,0;-2.6166,-.7971,0;-2.116,.0685,0;-1.2497,.4339,0;

Duplicates CHEMBL112447_s0_p0_t0;CHEMBL1794846_m1_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112447_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112447_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112447_s0_p0_t0.sdf

Formula	C₂₂H₃₀N₄
MW	350.51
InChIKey	YMYQTWZTBUQRPW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.2732
PSA	30.87
MR	116.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.72155
PM7_Total_Energy_ev	-3850.49269
PM7_Electronic_Energy_ev	-34871.24754
PM7_Dipole_Debye	3.5948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	392.48
PM7_COSMO_Volue_cubic_ang	466.79
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.0985
PM7_Electronigativity_ev	4.0985
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	1.9792273182514435
OPENEYE_Name	~{N}',~{N}'-diethyl-~{N}-[(5~{R})-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl]ethane-1,2-diamine
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=N2)NCCN(CC)CC)C
Canonical_SMILES	CCN(CCNC1=N[C@H](c2ccccc2)c2c(CN1C)cccc2)CC
InChI	1/C22H30N4/c1-4-26(5-2)16-15-23-22-24-21(18-11-7-6-8-12-18)20-14-10-9-13-19(20)17-25(22)3/h6-14,21H,4-5,15-17H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H30N4/c1-4-26(5-2)16-15-23-22-24-21(18-11-7-6-8-12-18)20-14-10-9-13-19(20)17-25(22)3/h6-14,21H,4-5,15-17H2,1-3H3,(H,23,24)/t21-/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,4,5,6,7,8,9,21,22,14,10,11,12,15,13,25,23,24,26/E:(1,2)(4,5)(7,8)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;;;s16;s17;;s21;d13s15;s13s14s18;s13s21;s19s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;-4.9647,-.8624,0;-3.2305,2.1363,0;-.6542,2.2829,0;-4.0983,-.363,0;-3.2312,1.1363,0;-1.5006,-.8649,0;-2.3663,-.3643,0;.436,-.9143,0;.4384,.9159,0;-1,.0007,0;-3.232,.1363,0;-.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;1.8153,-1.4476,0;-4.715,-1.2956,0;-5.2144,-.4292,0;-5.3979,-1.1121,0;-3.7305,2.1367,0;-2.7305,2.136,0;-3.2301,2.6363,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-4.348,.0702,0;-3.8487,-.7962,0;-2.7312,1.136,0;-3.7312,1.1367,0;-1.7509,-1.2978,0;-1.0678,-1.1152,0;-2.6166,-.7971,0;-2.116,.0685,0;-1.2497,.4339,0;
Duplicates	CHEMBL112447_s0_p0_t0;CHEMBL1794846_m1_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112447_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112447_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112447_s0_p0_t0.sdf