CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100139_p0 (149)

Formula C₂₁H₃₂N₄O₄

MW 404.51

InChIKey NPMBPMKTHBEBSZ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.6573

PSA 90.98

MR 119.81

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.85635

PM7_Total_Energy_ev -4938.46097

PM7_Electronic_Energy_ev -39977.52169

PM7_Dipole_Debye 3.4818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 459.63

PM7_COSMO_Volue_cubic_ang 506.73

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.67551574895007

OPENEYE_Name butyl 4-[[4-[2-(isopropylamino)-2-oxo-ethyl]piperazine-1-carbonyl]amino]benzoate

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCN(CC2)CC(=O)NC(C)C

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)CC(=O)NC(C)C

InChI 1/C21H32N4O4/c1-4-5-14-29-20(27)17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)15-19(26)22-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,26)(H,23,28)/f/h22-23H

InChI_3D 1S/C21H32N4O4/c1-4-5-14-29-20(27)17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)15-19(26)22-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,26)(H,23,28)

AuxInfo 1/1/N:14,15,16,18,19,1,2,3,4,12,13,10,11,20,17,21,5,6,8,7,9,25,24,23,22,27,26,28,29/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s10;s11;;;;s8;s14;s18;s19;s15s16;s9s10s11;s12s13s17;s6s9;s8s21;d7;d8;d9;s7s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7334,-5.008,0;1.7334,-2.9976,0;1.7334,-6.008,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.5994,-7.508,0;.7334,5.0126,0;2.7334,5.0126,0;.8674,2.5126,0;4.5994,-7.508,0;3.5994,-7.508,0;2.5994,-7.508,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.7334,4.0126,0;.8674,-6.508,0;.0014,4.0126,0;.0014,-1.9976,0;2.5994,-6.508,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;-.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;5.5994,-7.008,0;5.5994,-8.008,0;6.0994,-7.508,0;.7334,4.5126,0;.7334,5.5126,0;.2334,5.0126,0;2.7334,4.5126,0;2.7334,5.5126,0;3.2334,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;4.5994,-8.008,0;4.5994,-7.008,0;3.5994,-8.008,0;3.5994,-7.008,0;2.0994,-7.508,0;2.5994,-8.008,0;1.7334,5.5126,0;2.1664,-1.7476,0;2.1664,3.7626,0;

Duplicates CHEMBL100139_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.sdf

Formula	C₂₁H₃₂N₄O₄
MW	404.51
InChIKey	NPMBPMKTHBEBSZ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.6573
PSA	90.98
MR	119.81
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.85635
PM7_Total_Energy_ev	-4938.46097
PM7_Electronic_Energy_ev	-39977.52169
PM7_Dipole_Debye	3.4818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	459.63
PM7_COSMO_Volue_cubic_ang	506.73
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.67551574895007
OPENEYE_Name	butyl 4-[[4-[2-(isopropylamino)-2-oxo-ethyl]piperazine-1-carbonyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCN(CC2)CC(=O)NC(C)C
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)CC(=O)NC(C)C
InChI	1/C21H32N4O4/c1-4-5-14-29-20(27)17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)15-19(26)22-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,26)(H,23,28)/f/h22-23H
InChI_3D	1S/C21H32N4O4/c1-4-5-14-29-20(27)17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)15-19(26)22-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,26)(H,23,28)
AuxInfo	1/1/N:14,15,16,18,19,1,2,3,4,12,13,10,11,20,17,21,5,6,8,7,9,25,24,23,22,27,26,28,29/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s10;s11;;;;s8;s14;s18;s19;s15s16;s9s10s11;s12s13s17;s6s9;s8s21;d7;d8;d9;s7s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7334,-5.008,0;1.7334,-2.9976,0;1.7334,-6.008,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.5994,-7.508,0;.7334,5.0126,0;2.7334,5.0126,0;.8674,2.5126,0;4.5994,-7.508,0;3.5994,-7.508,0;2.5994,-7.508,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.7334,4.0126,0;.8674,-6.508,0;.0014,4.0126,0;.0014,-1.9976,0;2.5994,-6.508,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;-.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;5.5994,-7.008,0;5.5994,-8.008,0;6.0994,-7.508,0;.7334,4.5126,0;.7334,5.5126,0;.2334,5.0126,0;2.7334,4.5126,0;2.7334,5.5126,0;3.2334,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;4.5994,-8.008,0;4.5994,-7.008,0;3.5994,-8.008,0;3.5994,-7.008,0;2.0994,-7.508,0;2.5994,-8.008,0;1.7334,5.5126,0;2.1664,-1.7476,0;2.1664,3.7626,0;
Duplicates	CHEMBL100139_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.sdf