CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111900_s0_p7 (13000)

Formula C₂₂H₂₉N₃

MW 335.49

InChIKey QGJKYUARWVPLIT-XECCPEPGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.8456

PSA 31.53

MR 117.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 410.94456

PM7_Total_Energy_ev -3636.05739

PM7_Electronic_Energy_ev -33244.01808

PM7_Dipole_Debye 13.57122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.959

PM7_LUMO_Energy_ev -7.821

PM7_COSMO_Area_square_ang 365.91

PM7_COSMO_Volue_cubic_ang 447.2

PM7_Electron_Affinity_ev 7.821

PM7_Ionization_Energy_ev 14.959

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -11.39

PM7_Electronigativity_ev 11.39

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 18.17485289997198

OPENEYE_Name (5~{R})-2-methyl-5-phenyl-3-(piperidin-1-ium-1-ylmethyl)-1,5-dihydro-2,4-benzodiazepin-4-ium

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)C[NH+]4CCCCC4)C

Canonical_SMILES CN1Cc2ccccc2[C@H]([NH]=C1C[NH+]1CCCCC1)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/p+2/fC22H29N3/h23,25H/q+2

InChI_3D 1S/C22H28N3/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/h2,4-7,10-13,22-23H,3,8-9,14-17H2,1H3/p+1/t22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;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;-4.2885,-1.2922,0;-3.3493,-1.6358,0;-4.4662,-.3081,0;-2.5801,-.9887,0;-3.697,.339,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2.75,.002,0;-.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;-4.7885,-1.2933,0;-4.3751,-1.7846,0;-3.5996,-2.0686,0;-2.9662,-1.9571,0;-4.7171,.1244,0;-4.9355,-.4806,0;-2.3304,-1.4219,0;-2.1098,-.8189,0;-3.4492,.7733,0;-4.081,.6592,0;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;-2.6648,.4947,0;

Duplicates CHEMBL111900_s0_p7;CHEMBL1794840_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p7.sdf

Formula	C₂₂H₂₉N₃
MW	335.49
InChIKey	QGJKYUARWVPLIT-XECCPEPGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.8456
PSA	31.53
MR	117.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	410.94456
PM7_Total_Energy_ev	-3636.05739
PM7_Electronic_Energy_ev	-33244.01808
PM7_Dipole_Debye	13.57122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.959
PM7_LUMO_Energy_ev	-7.821
PM7_COSMO_Area_square_ang	365.91
PM7_COSMO_Volue_cubic_ang	447.2
PM7_Electron_Affinity_ev	7.821
PM7_Ionization_Energy_ev	14.959
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-11.39
PM7_Electronigativity_ev	11.39
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	18.17485289997198
OPENEYE_Name	(5~{R})-2-methyl-5-phenyl-3-(piperidin-1-ium-1-ylmethyl)-1,5-dihydro-2,4-benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)C[NH+]4CCCCC4)C
Canonical_SMILES	CN1Cc2ccccc2[C@H]([NH]=C1C[NH+]1CCCCC1)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/p+2/fC22H29N3/h23,25H/q+2
InChI_3D	1S/C22H28N3/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/h2,4-7,10-13,22-23H,3,8-9,14-17H2,1H3/p+1/t22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;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;-4.2885,-1.2922,0;-3.3493,-1.6358,0;-4.4662,-.3081,0;-2.5801,-.9887,0;-3.697,.339,0;1.4241,-1.1362,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-2.75,.002,0;-.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;-4.7885,-1.2933,0;-4.3751,-1.7846,0;-3.5996,-2.0686,0;-2.9662,-1.9571,0;-4.7171,.1244,0;-4.9355,-.4806,0;-2.3304,-1.4219,0;-2.1098,-.8189,0;-3.4492,.7733,0;-4.081,.6592,0;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;-2.6648,.4947,0;
Duplicates	CHEMBL111900_s0_p7;CHEMBL1794840_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111900_s0_p7.sdf