CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100703_p7 (744)

Formula C₂₂H₄₅N₂O₂

MW 369.61

InChIKey FOBRKDPEFVVJQN-NBKJQGHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 4.9857

PSA 53.77

MR 121.606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.29019

PM7_Total_Energy_ev -4268.27724

PM7_Electronic_Energy_ev -36364.9506

PM7_Dipole_Debye 21.36822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.178

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 478.77

PM7_COSMO_Volue_cubic_ang 532.29

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 12.178

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -8.155

PM7_Electronigativity_ev 8.155

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 8.265476634352474

OPENEYE_Name (3~{S},4~{S},6~{S})-6-(hydroxymethyl)-3-isopropyl-4-tetradecyl-piperazin-4-ium-2-one

SMILES C1(=O)C([NH+](CC(N1)CO)CCCCCCCCCCCCCC)C(C)C

Canonical_SMILES CCCCCCCCCCCCCC[N@H+]1C[C@@H](CO)NC(=O)[C@@H]1C(C)C

InChI 1/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/p+1/fC22H45N2O2/h23-24H/q+1

InChI_3D 1S/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/p+1/t20-,21-/m0/s1

AuxInfo 1/1/N:5,6,7,9,10,11,12,13,14,15,16,17,18,19,20,21,2,8,22,4,3,1,23,24,26,25/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s6s7;s1s4;s2s3s21;d1;s8;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s24;/rC:0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;9.6824,10.2213,0;-1.8984,.6773,0;-2.7073,-.4827,0;2.3303,-2.6507,0;8.9176,9.5771,0;8.1528,8.9328,0;7.388,8.2885,0;6.6232,7.6443,0;5.8584,7,0;5.0936,6.3557,0;4.3288,5.7115,0;3.564,5.0672,0;2.7992,4.423,0;2.0344,3.7787,0;1.2696,3.1344,0;.5047,2.4902,0;-.2601,1.8459,0;-1.7228,-.3072,0;.8674,-1.5027,0;.8674,.5075,0;-.8653,-1.5063,0;2.6706,-3.591,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;10.0045,9.8389,0;9.3603,10.6037,0;10.0648,10.5435,0;-1.4061,.765,0;-2.3906,.5895,0;-1.9861,1.1695,0;-2.6195,-.975,0;-2.7951,.0095,0;-3.1995,-.5705,0;2.8005,-2.4805,0;1.8601,-2.8208,0;8.5955,9.9595,0;9.2397,9.1947,0;7.8307,9.3152,0;8.4749,8.5504,0;7.0659,8.6709,0;7.7101,7.9061,0;6.9453,7.2619,0;6.3011,8.0267,0;6.1805,6.6176,0;5.5362,7.3824,0;5.4157,5.9733,0;4.7714,6.7381,0;4.6509,5.3291,0;4.0066,6.0939,0;3.8861,4.6848,0;3.2418,5.4496,0;3.1213,4.0406,0;2.477,4.8054,0;2.3565,3.3963,0;1.7122,4.1611,0;1.5917,2.752,0;.9474,3.5168,0;.8269,2.1078,0;.1826,2.8726,0;-.6425,1.5238,0;-.5822,2.2283,0;-1.6351,-.7994,0;.8674,-2.0027,0;3.1628,-3.6787,0;1.1895,.8899,0;

Duplicates CHEMBL100703_p7;CHEMBL102863_p7;CHEMBL103658_p7;CHEMBL265099_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p7.sdf

Formula	C₂₂H₄₅N₂O₂
MW	369.61
InChIKey	FOBRKDPEFVVJQN-NBKJQGHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	4.9857
PSA	53.77
MR	121.606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.29019
PM7_Total_Energy_ev	-4268.27724
PM7_Electronic_Energy_ev	-36364.9506
PM7_Dipole_Debye	21.36822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.178
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	478.77
PM7_COSMO_Volue_cubic_ang	532.29
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	12.178
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-8.155
PM7_Electronigativity_ev	8.155
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	8.265476634352474
OPENEYE_Name	(3~{S},4~{S},6~{S})-6-(hydroxymethyl)-3-isopropyl-4-tetradecyl-piperazin-4-ium-2-one
SMILES	C1(=O)C([NH+](CC(N1)CO)CCCCCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCCCCC[N@H+]1C[C@@H](CO)NC(=O)[C@@H]1C(C)C
InChI	1/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/p+1/fC22H45N2O2/h23-24H/q+1
InChI_3D	1S/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/p+1/t20-,21-/m0/s1
AuxInfo	1/1/N:5,6,7,9,10,11,12,13,14,15,16,17,18,19,20,21,2,8,22,4,3,1,23,24,26,25/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s6s7;s1s4;s2s3s21;d1;s8;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s24;/rC:0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;9.6824,10.2213,0;-1.8984,.6773,0;-2.7073,-.4827,0;2.3303,-2.6507,0;8.9176,9.5771,0;8.1528,8.9328,0;7.388,8.2885,0;6.6232,7.6443,0;5.8584,7,0;5.0936,6.3557,0;4.3288,5.7115,0;3.564,5.0672,0;2.7992,4.423,0;2.0344,3.7787,0;1.2696,3.1344,0;.5047,2.4902,0;-.2601,1.8459,0;-1.7228,-.3072,0;.8674,-1.5027,0;.8674,.5075,0;-.8653,-1.5063,0;2.6706,-3.591,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;10.0045,9.8389,0;9.3603,10.6037,0;10.0648,10.5435,0;-1.4061,.765,0;-2.3906,.5895,0;-1.9861,1.1695,0;-2.6195,-.975,0;-2.7951,.0095,0;-3.1995,-.5705,0;2.8005,-2.4805,0;1.8601,-2.8208,0;8.5955,9.9595,0;9.2397,9.1947,0;7.8307,9.3152,0;8.4749,8.5504,0;7.0659,8.6709,0;7.7101,7.9061,0;6.9453,7.2619,0;6.3011,8.0267,0;6.1805,6.6176,0;5.5362,7.3824,0;5.4157,5.9733,0;4.7714,6.7381,0;4.6509,5.3291,0;4.0066,6.0939,0;3.8861,4.6848,0;3.2418,5.4496,0;3.1213,4.0406,0;2.477,4.8054,0;2.3565,3.3963,0;1.7122,4.1611,0;1.5917,2.752,0;.9474,3.5168,0;.8269,2.1078,0;.1826,2.8726,0;-.6425,1.5238,0;-.5822,2.2283,0;-1.6351,-.7994,0;.8674,-2.0027,0;3.1628,-3.6787,0;1.1895,.8899,0;
Duplicates	CHEMBL100703_p7;CHEMBL102863_p7;CHEMBL103658_p7;CHEMBL265099_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p7.sdf