CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101488_s0_p0 (1574)

Formula C₃₈H₄₃N₃O₆

MW 637.77

InChIKey FLNMMUJYTWBGSI-OMUGOUEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 6.9078

PSA 100.57

MR 191.173

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.30323

PM7_Total_Energy_ev -7577.18224

PM7_Electronic_Energy_ev -85771.65733

PM7_Dipole_Debye 5.15585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.066

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 600.37

PM7_COSMO_Volue_cubic_ang 809.35

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.066

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.529433691275168

OPENEYE_Name 4-[2-[[4-[(1~{S})-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(p-tolyl)propoxy]phenyl]carbamoyl]phenoxy]butanoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)OC(c3ccc(cc3)C)CCN4CCN(CC4)c5ccccc5OC)OCCCC(=O)O

Canonical_SMILES COc1ccccc1N1CCN(CC1)CC[C@@H](c1ccc(cc1)C)Oc1ccc(cc1)NC(=O)c1ccccc1OCCCC(=O)O

InChI 1/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)39-38(44)32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)/f/h39,42H

InChI_3D 1S/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)39-38(44)32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)/t34-/m0/s1

AuxInfo 1/1/N:31,32,1,2,3,4,34,5,10,13,14,33,6,7,8,9,11,12,15,16,35,36,29,30,27,28,37,18,19,21,22,17,20,38,23,24,26,25,41,40,39,43,44,42,45,46,47/E:(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(42,43)/F:31,32,1,2,3,4,34,5,10,13,14,33,6,7,8,9,11,12,15,16,35,36,29,30,27,28,37,18,19,21,22,17,20,38,23,24,26,25,41,40,39,44,43,42,45,46,47/E:(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;s2;;;s3;s4;d11;s12;d5;s6d7;s8d9;d10;s11d12;s15d16;d13s17;d14s20;s17;;;;s27;s28;s18;;s26;s33;;s35;s34;s19s35;s20s27s28;s29s30s36;s21s25;d25;d26;s26;s24s32;s23s37;s22s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;s44;/rC:-4.8564,8.3876,0;1.7395,-2.9977,0;-4.8622,9.3876,0;.8763,-3.5027,0;-3.9903,7.8876,0;4.3803,4.3801,0;4.3803,2.6451,0;3.3751,4.3801,0;3.3751,2.6451,0;1.7394,-1.9976,0;-1.3921,5.3928,0;-.5246,6.8953,0;-3.9932,9.8928,0;.0043,-3.0027,0;-.5216,4.8902,0;.3459,6.3927,0;-3.1213,8.3928,0;4.8778,3.5126,0;2.8674,3.5126,0;.8674,-1.4976,0;-1.3892,6.3928,0;.3519,5.3876,0;-3.1183,9.3979,0;-.0046,-1.9976,0;-2.2552,7.8928,0;-2.2655,13.9005,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8778,3.5126,0;-1.7366,-2.0027,0;-2.2626,12.9005,0;-2.2596,11.9005,0;.8674,3.5126,0;.8674,2.5126,0;-2.2567,10.9005,0;1.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-2.2552,6.8928,0;-1.3892,8.3928,0;-1.401,14.403,0;-3.133,14.3979,0;-.8721,-1.5002,0;-2.2537,9.9005,0;1.8674,4.5126,0;-5.2886,8.1363,0;2.1732,-3.2464,0;-5.2963,9.6357,0;.8785,-4.0027,0;-3.9895,7.3876,0;4.6309,4.8127,0;4.6309,2.2125,0;3.1264,4.8138,0;3.1264,2.2114,0;2.172,-1.747,0;-1.8255,5.1434,0;-.5253,7.3953,0;-3.9961,10.3928,0;-.4272,-3.2553,0;-.5231,4.3902,0;.7782,6.644,0;-.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;5.8778,3.0126,0;5.8778,4.0126,0;6.3778,3.5126,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.7626,12.902,0;-2.7626,12.899,0;-1.7596,11.902,0;-2.7596,11.899,0;.8674,4.0126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.7567,10.902,0;-2.7567,10.899,0;1.8674,3.0126,0;-2.6882,6.6428,0;-3.1345,14.8979,0;

Duplicates CHEMBL101488_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101488_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101488_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101488_s0_p0.sdf

Formula	C₃₈H₄₃N₃O₆
MW	637.77
InChIKey	FLNMMUJYTWBGSI-OMUGOUEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	6.9078
PSA	100.57
MR	191.173
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.30323
PM7_Total_Energy_ev	-7577.18224
PM7_Electronic_Energy_ev	-85771.65733
PM7_Dipole_Debye	5.15585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.066
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	600.37
PM7_COSMO_Volue_cubic_ang	809.35
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.066
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.529433691275168
OPENEYE_Name	4-[2-[[4-[(1~{S})-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(p-tolyl)propoxy]phenyl]carbamoyl]phenoxy]butanoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)OC(c3ccc(cc3)C)CCN4CCN(CC4)c5ccccc5OC)OCCCC(=O)O
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CC[C@@H](c1ccc(cc1)C)Oc1ccc(cc1)NC(=O)c1ccccc1OCCCC(=O)O
InChI	1/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)39-38(44)32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)/f/h39,42H
InChI_3D	1S/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)39-38(44)32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)/t34-/m0/s1
AuxInfo	1/1/N:31,32,1,2,3,4,34,5,10,13,14,33,6,7,8,9,11,12,15,16,35,36,29,30,27,28,37,18,19,21,22,17,20,38,23,24,26,25,41,40,39,43,44,42,45,46,47/E:(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(42,43)/F:31,32,1,2,3,4,34,5,10,13,14,33,6,7,8,9,11,12,15,16,35,36,29,30,27,28,37,18,19,21,22,17,20,38,23,24,26,25,41,40,39,44,43,42,45,46,47/E:(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;s2;;;s3;s4;d11;s12;d5;s6d7;s8d9;d10;s11d12;s15d16;d13s17;d14s20;s17;;;;s27;s28;s18;;s26;s33;;s35;s34;s19s35;s20s27s28;s29s30s36;s21s25;d25;d26;s26;s24s32;s23s37;s22s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;s44;/rC:-4.8564,8.3876,0;1.7395,-2.9977,0;-4.8622,9.3876,0;.8763,-3.5027,0;-3.9903,7.8876,0;4.3803,4.3801,0;4.3803,2.6451,0;3.3751,4.3801,0;3.3751,2.6451,0;1.7394,-1.9976,0;-1.3921,5.3928,0;-.5246,6.8953,0;-3.9932,9.8928,0;.0043,-3.0027,0;-.5216,4.8902,0;.3459,6.3927,0;-3.1213,8.3928,0;4.8778,3.5126,0;2.8674,3.5126,0;.8674,-1.4976,0;-1.3892,6.3928,0;.3519,5.3876,0;-3.1183,9.3979,0;-.0046,-1.9976,0;-2.2552,7.8928,0;-2.2655,13.9005,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8778,3.5126,0;-1.7366,-2.0027,0;-2.2626,12.9005,0;-2.2596,11.9005,0;.8674,3.5126,0;.8674,2.5126,0;-2.2567,10.9005,0;1.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-2.2552,6.8928,0;-1.3892,8.3928,0;-1.401,14.403,0;-3.133,14.3979,0;-.8721,-1.5002,0;-2.2537,9.9005,0;1.8674,4.5126,0;-5.2886,8.1363,0;2.1732,-3.2464,0;-5.2963,9.6357,0;.8785,-4.0027,0;-3.9895,7.3876,0;4.6309,4.8127,0;4.6309,2.2125,0;3.1264,4.8138,0;3.1264,2.2114,0;2.172,-1.747,0;-1.8255,5.1434,0;-.5253,7.3953,0;-3.9961,10.3928,0;-.4272,-3.2553,0;-.5231,4.3902,0;.7782,6.644,0;-.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;5.8778,3.0126,0;5.8778,4.0126,0;6.3778,3.5126,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.7626,12.902,0;-2.7626,12.899,0;-1.7596,11.902,0;-2.7596,11.899,0;.8674,4.0126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.7567,10.902,0;-2.7567,10.899,0;1.8674,3.0126,0;-2.6882,6.6428,0;-3.1345,14.8979,0;
Duplicates	CHEMBL101488_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101488_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101488_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101488_s0_p0.sdf