CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100703_p0 (743)

Formula C₂₂H₄₄N₂O₂

MW 368.6

InChIKey FOBRKDPEFVVJQN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 4.7715

PSA 52.57

MR 120.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.50815

PM7_Total_Energy_ev -4261.43772

PM7_Electronic_Energy_ev -35957.68224

PM7_Dipole_Debye 4.7705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev 1.29

PM7_COSMO_Area_square_ang 475.99

PM7_COSMO_Volue_cubic_ang 529.28

PM7_Electron_Affinity_ev -1.29

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 10.29

PM7_Global_Hardness_ev 5.145

PM7_Global_Softness_ev 0.19436345966958213

PM7_Chemical_Potential_ev -3.855

PM7_Electronigativity_ev 3.855

PM7_Back_Donation_Energy_ev -1.28625

PM7_Electrophilicity_ev 1.4442201166180757

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

SMILES C1(=O)C(N(CC(N1)CO)CCCCCCCCCCCCCC)C(C)C

Canonical_SMILES CCCCCCCCCCCCCCN1C[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)/f/h23H

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)/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:70cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;.8674,14.5075,0;-1.16,.8089,0;-1.9689,-.3511,0;2.3303,-2.6507,0;.8674,13.5075,0;.8674,12.5075,0;.8674,11.5075,0;.8674,10.5075,0;.8674,9.5075,0;.8674,8.5075,0;.8674,7.5075,0;.8674,6.5075,0;.8674,5.5075,0;.8674,4.5075,0;.8674,3.5075,0;.8674,2.5075,0;.8674,1.5075,0;-.9845,-.1755,0;.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;1.3674,14.5075,0;.3674,14.5075,0;.8674,15.0075,0;-.6678,.8967,0;-1.6523,.7212,0;-1.2478,1.3012,0;-1.8812,-.8433,0;-2.0567,.1411,0;-2.4612,-.4389,0;2.8005,-2.4805,0;1.8601,-2.8208,0;.3674,13.5075,0;1.3674,13.5075,0;.3674,12.5075,0;1.3674,12.5075,0;.3674,11.5075,0;1.3674,11.5075,0;.3674,10.5075,0;1.3674,10.5075,0;.3674,9.5075,0;1.3674,9.5075,0;.3674,8.5075,0;1.3674,8.5075,0;.3674,7.5075,0;1.3674,7.5075,0;1.3674,6.5075,0;.3674,6.5075,0;1.3674,5.5075,0;.3674,5.5075,0;1.3674,4.5075,0;.3674,4.5075,0;1.3674,3.5075,0;.3674,3.5075,0;1.3674,2.5075,0;.3674,2.5075,0;1.3674,1.5075,0;.3674,1.5075,0;-.8967,-.6678,0;.8674,-2.0027,0;3.1628,-3.6787,0;

Duplicates CHEMBL100703_p0;CHEMBL102863_p0;CHEMBL103658_p0;CHEMBL265099_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p0.sdf

Formula	C₂₂H₄₄N₂O₂
MW	368.6
InChIKey	FOBRKDPEFVVJQN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	4.7715
PSA	52.57
MR	120.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.50815
PM7_Total_Energy_ev	-4261.43772
PM7_Electronic_Energy_ev	-35957.68224
PM7_Dipole_Debye	4.7705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	1.29
PM7_COSMO_Area_square_ang	475.99
PM7_COSMO_Volue_cubic_ang	529.28
PM7_Electron_Affinity_ev	-1.29
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	10.29
PM7_Global_Hardness_ev	5.145
PM7_Global_Softness_ev	0.19436345966958213
PM7_Chemical_Potential_ev	-3.855
PM7_Electronigativity_ev	3.855
PM7_Back_Donation_Energy_ev	-1.28625
PM7_Electrophilicity_ev	1.4442201166180757
OPENEYE_Name	(3~{S},4~{S},6~{S})-6-(hydroxymethyl)-3-isopropyl-4-tetradecyl-piperazin-2-one
SMILES	C1(=O)C(N(CC(N1)CO)CCCCCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCCCCCN1C[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)/f/h23H
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)/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:70cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;.8674,14.5075,0;-1.16,.8089,0;-1.9689,-.3511,0;2.3303,-2.6507,0;.8674,13.5075,0;.8674,12.5075,0;.8674,11.5075,0;.8674,10.5075,0;.8674,9.5075,0;.8674,8.5075,0;.8674,7.5075,0;.8674,6.5075,0;.8674,5.5075,0;.8674,4.5075,0;.8674,3.5075,0;.8674,2.5075,0;.8674,1.5075,0;-.9845,-.1755,0;.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;1.3674,14.5075,0;.3674,14.5075,0;.8674,15.0075,0;-.6678,.8967,0;-1.6523,.7212,0;-1.2478,1.3012,0;-1.8812,-.8433,0;-2.0567,.1411,0;-2.4612,-.4389,0;2.8005,-2.4805,0;1.8601,-2.8208,0;.3674,13.5075,0;1.3674,13.5075,0;.3674,12.5075,0;1.3674,12.5075,0;.3674,11.5075,0;1.3674,11.5075,0;.3674,10.5075,0;1.3674,10.5075,0;.3674,9.5075,0;1.3674,9.5075,0;.3674,8.5075,0;1.3674,8.5075,0;.3674,7.5075,0;1.3674,7.5075,0;1.3674,6.5075,0;.3674,6.5075,0;1.3674,5.5075,0;.3674,5.5075,0;1.3674,4.5075,0;.3674,4.5075,0;1.3674,3.5075,0;.3674,3.5075,0;1.3674,2.5075,0;.3674,2.5075,0;1.3674,1.5075,0;.3674,1.5075,0;-.8967,-.6678,0;.8674,-2.0027,0;3.1628,-3.6787,0;
Duplicates	CHEMBL100703_p0;CHEMBL102863_p0;CHEMBL103658_p0;CHEMBL265099_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100703_p0.sdf