CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102094_p7 (2258)

Formula C₃₀H₃₅N₃O₆

MW 533.62

InChIKey SQUAWXSZLYOGES-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

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 3.64

logP 4.6822

PSA 101.77

MR 157.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.53038

PM7_Total_Energy_ev -6485.84073

PM7_Electronic_Energy_ev -65059.84784

PM7_Dipole_Debye 8.98082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 504.14

PM7_COSMO_Volue_cubic_ang 651.05

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.5694384998110595

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O

InChI 1/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)/f/h31-32H

InChI_3D 1S/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)/p+1

AuxInfo 1/1/N:25,2,1,4,3,27,8,7,10,9,26,5,6,11,12,23,24,21,22,28,29,30,13,16,15,14,18,17,20,19,33,32,31,35,36,34,37,38,39/E:(12,13)(14,15)(16,17)(18,19)(34,35)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s27;s28;s14s21s22;s23s24s28;s15s19;d19;d20;s20;s17s25;s16s30;s18s29;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;s33;s32;/rC:1.7395,-2.9977,0;-.798,11.5642,0;.8763,-3.5027,0;.1855,11.7455,0;.1221,6.4485,0;-1.5094,7.0388,0;1.7394,-1.9976,0;-1.1381,10.6238,0;.0043,-3.0027,0;.8354,10.9787,0;-.2199,5.5033,0;-1.8514,6.0935,0;-.5244,7.2114,0;.8674,-1.4976,0;-.4883,9.857,0;-1.2084,5.321,0;-.0046,-1.9976,0;.5018,10.0305,0;-.1842,8.1518,0;5.0841,9.9814,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;4.1002,9.8029,0;3.1162,9.6245,0;-.2601,2.851,0;2.1323,9.446,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.8285,8.9166,0;.8003,8.3273,0;5.7306,9.2185,0;5.4215,10.9227,0;-.8721,-1.5002,0;-1.5486,4.3806,0;1.1483,9.2676,0;2.1732,-3.2464,0;-1.1212,11.9457,0;.8785,-4.0027,0;.3535,12.2164,0;.6142,6.537,0;-1.831,7.4216,0;2.172,-1.747,0;-1.6302,10.5353,0;-.4272,-3.2553,0;1.3271,11.0693,0;.1034,5.1218,0;-2.3439,6.0072,0;-.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;4.1894,9.311,0;4.0109,10.2949,0;3.2054,9.1325,0;3.027,10.1165,0;.1223,3.1731,0;-.6425,2.5289,0;2.2215,8.9541,0;2.043,9.938,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3207,8.8288,0;1.1895,1.895,0;

Duplicates CHEMBL102094_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p7.sdf

Formula	C₃₀H₃₅N₃O₆
MW	533.62
InChIKey	SQUAWXSZLYOGES-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
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	3.64
logP	4.6822
PSA	101.77
MR	157.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.53038
PM7_Total_Energy_ev	-6485.84073
PM7_Electronic_Energy_ev	-65059.84784
PM7_Dipole_Debye	8.98082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	504.14
PM7_COSMO_Volue_cubic_ang	651.05
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.5694384998110595
OPENEYE_Name	4-[2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethoxy]benzoyl]amino]phenoxy]butanoate
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O
InChI	1/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)/f/h31-32H
InChI_3D	1S/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)/p+1
AuxInfo	1/1/N:25,2,1,4,3,27,8,7,10,9,26,5,6,11,12,23,24,21,22,28,29,30,13,16,15,14,18,17,20,19,33,32,31,35,36,34,37,38,39/E:(12,13)(14,15)(16,17)(18,19)(34,35)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s27;s28;s14s21s22;s23s24s28;s15s19;d19;d20;s20;s17s25;s16s30;s18s29;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;s33;s32;/rC:1.7395,-2.9977,0;-.798,11.5642,0;.8763,-3.5027,0;.1855,11.7455,0;.1221,6.4485,0;-1.5094,7.0388,0;1.7394,-1.9976,0;-1.1381,10.6238,0;.0043,-3.0027,0;.8354,10.9787,0;-.2199,5.5033,0;-1.8514,6.0935,0;-.5244,7.2114,0;.8674,-1.4976,0;-.4883,9.857,0;-1.2084,5.321,0;-.0046,-1.9976,0;.5018,10.0305,0;-.1842,8.1518,0;5.0841,9.9814,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;4.1002,9.8029,0;3.1162,9.6245,0;-.2601,2.851,0;2.1323,9.446,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.8285,8.9166,0;.8003,8.3273,0;5.7306,9.2185,0;5.4215,10.9227,0;-.8721,-1.5002,0;-1.5486,4.3806,0;1.1483,9.2676,0;2.1732,-3.2464,0;-1.1212,11.9457,0;.8785,-4.0027,0;.3535,12.2164,0;.6142,6.537,0;-1.831,7.4216,0;2.172,-1.747,0;-1.6302,10.5353,0;-.4272,-3.2553,0;1.3271,11.0693,0;.1034,5.1218,0;-2.3439,6.0072,0;-.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;4.1894,9.311,0;4.0109,10.2949,0;3.2054,9.1325,0;3.027,10.1165,0;.1223,3.1731,0;-.6425,2.5289,0;2.2215,8.9541,0;2.043,9.938,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3207,8.8288,0;1.1895,1.895,0;
Duplicates	CHEMBL102094_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p7.sdf