CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100139_p7 (150)

Formula C₂₁H₃₃N₄O₄

MW 405.52

InChIKey NPMBPMKTHBEBSZ-PQCYQZOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.8715

PSA 92.18

MR 120.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.73299

PM7_Total_Energy_ev -4945.73823

PM7_Electronic_Energy_ev -40384.63595

PM7_Dipole_Debye 20.83948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.5

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 463.15

PM7_COSMO_Volue_cubic_ang 513

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 11.5

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.816

PM7_Electronigativity_ev 7.816

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 8.291239956568948

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

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)N2CC[NH+](CC2)CC(=O)NC(C)C

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)N1CC[NH+](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)/p+1/fC21H33N4O4/h22-24H/q+1

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)/p+1

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:62nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.5994,-7.508,0;-1.7682,4.8493,0;-3.2979,3.5608,0;-.2601,2.851,0;4.5994,-7.508,0;3.5994,-7.508,0;2.5994,-7.508,0;-2.5331,4.2051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.8888,3.4403,0;.8674,-6.508,0;-.5641,4.5562,0;.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;-2.0904,5.2317,0;-1.4461,4.4669,0;-1.3858,5.1715,0;-2.9757,3.1784,0;-3.62,3.9432,0;-3.6803,3.2387,0;-.6425,2.5289,0;.1223,3.1731,0;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;-2.8552,4.5875,0;2.1664,-1.7476,0;-2.0589,2.9701,0;1.1895,1.895,0;

Duplicates CHEMBL100139_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.sdf

Formula	C₂₁H₃₃N₄O₄
MW	405.52
InChIKey	NPMBPMKTHBEBSZ-PQCYQZOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.8715
PSA	92.18
MR	120.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.73299
PM7_Total_Energy_ev	-4945.73823
PM7_Electronic_Energy_ev	-40384.63595
PM7_Dipole_Debye	20.83948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.5
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	463.15
PM7_COSMO_Volue_cubic_ang	513
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	11.5
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.816
PM7_Electronigativity_ev	7.816
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	8.291239956568948
OPENEYE_Name	butyl 4-[[4-[2-(isopropylamino)-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)N2CC[NH+](CC2)CC(=O)NC(C)C
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)N1CC[NH+](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)/p+1/fC21H33N4O4/h22-24H/q+1
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)/p+1
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:62nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.5994,-7.508,0;-1.7682,4.8493,0;-3.2979,3.5608,0;-.2601,2.851,0;4.5994,-7.508,0;3.5994,-7.508,0;2.5994,-7.508,0;-2.5331,4.2051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.8888,3.4403,0;.8674,-6.508,0;-.5641,4.5562,0;.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;-2.0904,5.2317,0;-1.4461,4.4669,0;-1.3858,5.1715,0;-2.9757,3.1784,0;-3.62,3.9432,0;-3.6803,3.2387,0;-.6425,2.5289,0;.1223,3.1731,0;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;-2.8552,4.5875,0;2.1664,-1.7476,0;-2.0589,2.9701,0;1.1895,1.895,0;
Duplicates	CHEMBL100139_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.sdf