CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192792_p7 (2535225)

Formula C₂₃H₃₀N₅

MW 376.52

InChIKey SMRZRKQKIZLRQY-RYEALTRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.5555

PSA 38.39

MR 121.185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 251.53491

PM7_Total_Energy_ev -4152.63049

PM7_Electronic_Energy_ev -35894.1023

PM7_Dipole_Debye 12.79628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 426.88

PM7_COSMO_Volue_cubic_ang 494.91

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -7.8915

PM7_Electronigativity_ev 7.8915

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 7.6458897790055245

OPENEYE_Name 1-benzhydryl-4-[4-(1,2,4-triazol-1-yl)butyl]piperazin-1-ium

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4cncn4

Canonical_SMILES c1ccc(cc1)C([NH+]1CCN(CC1)CCCCn1cncn1)c1ccccc1

InChI 1/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2/p+1/fC23H30N5/h27H/q+1

InChI_3D 1S/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,20,19,7,8,9,10,22,21,15,16,17,18,11,12,13,14,23,24,25,27,28,26/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;;;s15;s16;;s19;s19;s20;s13s14;s11d12;d11;s12s21s25;s15s16s22;s17s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;1.3657,-7.041,0;.0592,-6.0872,0;-1.3875,4.1894,0;1.0784,3.9785,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-4.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.3642,-7.0394,0;1.679,-6.0896,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;1.6585,-7.4463,0;-.4162,-5.9321,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,-4.4976,0;.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5192792_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p7.sdf

Formula	C₂₃H₃₀N₅
MW	376.52
InChIKey	SMRZRKQKIZLRQY-RYEALTRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.5555
PSA	38.39
MR	121.185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	251.53491
PM7_Total_Energy_ev	-4152.63049
PM7_Electronic_Energy_ev	-35894.1023
PM7_Dipole_Debye	12.79628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	426.88
PM7_COSMO_Volue_cubic_ang	494.91
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-7.8915
PM7_Electronigativity_ev	7.8915
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	7.6458897790055245
OPENEYE_Name	1-benzhydryl-4-[4-(1,2,4-triazol-1-yl)butyl]piperazin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4cncn4
Canonical_SMILES	c1ccc(cc1)C([NH+]1CCN(CC1)CCCCn1cncn1)c1ccccc1
InChI	1/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2/p+1/fC23H30N5/h27H/q+1
InChI_3D	1S/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,20,19,7,8,9,10,22,21,15,16,17,18,11,12,13,14,23,24,25,27,28,26/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;;;s15;s16;;s19;s19;s20;s13s14;s11d12;d11;s12s21s25;s15s16s22;s17s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;1.3657,-7.041,0;.0592,-6.0872,0;-1.3875,4.1894,0;1.0784,3.9785,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-4.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.3642,-7.0394,0;1.679,-6.0896,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;1.6585,-7.4463,0;-.4162,-5.9321,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,-4.4976,0;.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5192792_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p7.sdf