CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100401_p7 (424)

Formula C₃₁H₃₇N₃O₆

MW 547.65

InChIKey LXAUKCJMLZTEBM-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 5.0723

PSA 101.77

MR 162.683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.29691

PM7_Total_Energy_ev -6635.835

PM7_Electronic_Energy_ev -69224.00153

PM7_Dipole_Debye 10.94321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 506.02

PM7_COSMO_Volue_cubic_ang 668.22

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.184070703408267

OPENEYE_Name 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]benzoyl]amino]phenoxy]butanoate

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O

InChI 1/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/f/h32-33H

InChI_3D 1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/p+1

AuxInfo 1/1/N:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,36,37,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)(35,36)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s27;s28;s14s21s22;s23s24s29;s15s19;d19;d20;s20;s17s25;s16s31;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:1.7395,-2.9977,0;-1.4422,12.329,0;.8763,-3.5027,0;-.4588,12.5103,0;-.5222,7.2133,0;-2.1537,7.8036,0;1.7394,-1.9976,0;-1.7824,11.3886,0;.0043,-3.0027,0;.1911,11.7435,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;.8674,-1.4976,0;-1.1325,10.6218,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-.1425,10.7953,0;-.8285,8.9166,0;4.4398,10.7462,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;3.4559,10.5677,0;2.4719,10.3893,0;-.9043,3.6158,0;-.2601,2.851,0;1.488,10.2108,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-1.4727,9.6814,0;.156,9.0921,0;5.0864,9.9833,0;4.7773,11.6875,0;-.8721,-1.5002,0;-2.1928,5.1454,0;.504,10.0324,0;2.1732,-3.2464,0;-1.7655,12.7105,0;.8785,-4.0027,0;-.2907,12.9812,0;-.0301,7.3018,0;-2.4753,8.1864,0;2.172,-1.747,0;-2.2745,11.3001,0;-.4272,-3.2553,0;.6828,11.8341,0;-.5409,5.8866,0;-2.9882,6.772,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;3.5451,10.0758,0;3.3667,11.0597,0;2.5612,9.8973,0;2.3827,10.8813,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.5772,9.7189,0;1.3988,10.7028,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.965,9.5936,0;1.1895,1.895,0;

Duplicates CHEMBL100401_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.sdf

Formula	C₃₁H₃₇N₃O₆
MW	547.65
InChIKey	LXAUKCJMLZTEBM-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	5.0723
PSA	101.77
MR	162.683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.29691
PM7_Total_Energy_ev	-6635.835
PM7_Electronic_Energy_ev	-69224.00153
PM7_Dipole_Debye	10.94321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	506.02
PM7_COSMO_Volue_cubic_ang	668.22
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.184070703408267
OPENEYE_Name	4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]benzoyl]amino]phenoxy]butanoate
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O
InChI	1/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/f/h32-33H
InChI_3D	1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/p+1
AuxInfo	1/1/N:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,36,37,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)(35,36)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s27;s28;s14s21s22;s23s24s29;s15s19;d19;d20;s20;s17s25;s16s31;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:1.7395,-2.9977,0;-1.4422,12.329,0;.8763,-3.5027,0;-.4588,12.5103,0;-.5222,7.2133,0;-2.1537,7.8036,0;1.7394,-1.9976,0;-1.7824,11.3886,0;.0043,-3.0027,0;.1911,11.7435,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;.8674,-1.4976,0;-1.1325,10.6218,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-.1425,10.7953,0;-.8285,8.9166,0;4.4398,10.7462,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;3.4559,10.5677,0;2.4719,10.3893,0;-.9043,3.6158,0;-.2601,2.851,0;1.488,10.2108,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-1.4727,9.6814,0;.156,9.0921,0;5.0864,9.9833,0;4.7773,11.6875,0;-.8721,-1.5002,0;-2.1928,5.1454,0;.504,10.0324,0;2.1732,-3.2464,0;-1.7655,12.7105,0;.8785,-4.0027,0;-.2907,12.9812,0;-.0301,7.3018,0;-2.4753,8.1864,0;2.172,-1.747,0;-2.2745,11.3001,0;-.4272,-3.2553,0;.6828,11.8341,0;-.5409,5.8866,0;-2.9882,6.772,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;3.5451,10.0758,0;3.3667,11.0597,0;2.5612,9.8973,0;2.3827,10.8813,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.5772,9.7189,0;1.3988,10.7028,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.965,9.5936,0;1.1895,1.895,0;
Duplicates	CHEMBL100401_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.sdf