CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112005 (13123)

Formula C₃₉H₅₅NO₃

MW 585.87

InChIKey LMHIJQXJHUKMSZ-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 24

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.44

logP 10.5069

PSA 59.3

MR 183.251

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.09627

PM7_Total_Energy_ev -6606.90463

PM7_Electronic_Energy_ev -67953.0129

PM7_Dipole_Debye 6.62012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 673.26

PM7_COSMO_Volue_cubic_ang 802.81

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.3492195753344967

OPENEYE_Name 2-(1,3-dibenzyl-5-methyl-4-octadecanoyl-pyrrol-2-yl)acetic acid

SMILES c1ccc(cc1)Cc2c(c(n(c2CC(=O)O)Cc3ccccc3)C)C(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)c1c(Cc2ccccc2)c(n(c1C)Cc1ccccc1)CC(=O)O

InChI 1/C39H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-37(41)39-32(2)40(31-34-26-21-18-22-27-34)36(30-38(42)43)35(39)29-33-24-19-17-20-25-33/h17-22,24-27H,3-16,23,28-31H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C39H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-37(41)39-32(2)40(31-34-26-21-18-22-27-34)36(30-38(42)43)35(39)29-33-24-19-17-20-25-33/h17-22,24-27H,3-16,23,28-31H2,1-2H3,(H,42,43)

AuxInfo 1/1/N:20,19,25,27,29,31,33,35,37,39,38,36,34,32,30,28,1,2,3,4,5,6,26,7,8,9,10,24,21,23,22,15,12,13,14,16,17,18,11,40,41,42,43/E:(19,20)(21,22)(24,25)(26,27)(42,43)/F:20,19,25,27,29,31,33,35,37,39,38,36,34,32,30,28,1,2,3,4,5,6,26,7,8,9,10,24,21,23,22,15,12,13,14,16,17,18,11,40,41,43,42/E:(19,20)(21,22)(24,25)(26,27)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;d11;d14;s11;;s15;;s12s14;s13;s16s18;s17;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s15s16s22;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;/rC:3.3548,-3.2473,0;.4947,5.553,0;2.3605,-3.3535,0;3.7653,-2.3354,0;1.3629,5.0568,0;-.3721,5.0542,0;1.7706,-2.5396,0;3.1755,-1.5215,0;1.3645,4.0516,0;-.3705,4.049,0;;2.1751,-1.6195,0;.4977,3.5426,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;3.2163,1.5672,0;-1.2577,1.2604,0;-17.4934,.9909,0;1.5883,-.8097,0;.4993,2.5426,0;2.2648,1.2595,0;-1.5832,-.7024,0;-16.499,.8851,0;-2.5776,-.5966,0;-15.5046,.7793,0;-3.572,-.4907,0;-14.5102,.6734,0;-4.5664,-.3849,0;-13.5158,.5676,0;-5.5608,-.2791,0;-12.5215,.4618,0;-6.5551,-.1732,0;-11.5271,.3559,0;-7.5495,-.0674,0;-10.5327,.2501,0;-8.5439,.0384,0;-9.5383,.1443,0;.5008,1.5426,0;-.1833,-1.7223,0;3.9585,.897,0;3.4256,2.545,0;3.6482,-3.6522,0;.4939,6.053,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.7952,5.3081,0;-.8051,5.3041,0;1.2734,-2.5927,0;3.3807,-1.0656,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-17.4405,1.4881,0;-17.5463,.4937,0;-17.9906,1.0438,0;1.1834,-1.1031,0;1.9932,-.5163,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;2.4186,.7837,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-16.5519,.3879,0;-16.4461,1.3823,0;-2.6305,-1.0938,0;-2.5247,-.0994,0;-15.5575,.2821,0;-15.4517,1.2764,0;-3.6249,-.9879,0;-3.5191,.0064,0;-14.5631,.1762,0;-14.4573,1.1706,0;-4.6193,-.8821,0;-4.5135,.1123,0;-13.5688,.0704,0;-13.4629,1.0648,0;-5.6137,-.7763,0;-5.5078,.2181,0;-12.5744,-.0354,0;-12.4685,.9589,0;-6.5022,.3239,0;-6.6081,-.6704,0;-11.58,-.1413,0;-11.4742,.8531,0;-7.4966,.4298,0;-7.6024,-.5646,0;-10.5856,-.2471,0;-10.4798,.7473,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.5912,-.3529,0;-9.4854,.6414,0;3.9013,2.6989,0;

Duplicates CHEMBL112005

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112005.sdf

Formula	C₃₉H₅₅NO₃
MW	585.87
InChIKey	LMHIJQXJHUKMSZ-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	24
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.44
logP	10.5069
PSA	59.3
MR	183.251
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.09627
PM7_Total_Energy_ev	-6606.90463
PM7_Electronic_Energy_ev	-67953.0129
PM7_Dipole_Debye	6.62012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	673.26
PM7_COSMO_Volue_cubic_ang	802.81
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.3492195753344967
OPENEYE_Name	2-(1,3-dibenzyl-5-methyl-4-octadecanoyl-pyrrol-2-yl)acetic acid
SMILES	c1ccc(cc1)Cc2c(c(n(c2CC(=O)O)Cc3ccccc3)C)C(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)c1c(Cc2ccccc2)c(n(c1C)Cc1ccccc1)CC(=O)O
InChI	1/C39H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-37(41)39-32(2)40(31-34-26-21-18-22-27-34)36(30-38(42)43)35(39)29-33-24-19-17-20-25-33/h17-22,24-27H,3-16,23,28-31H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C39H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-37(41)39-32(2)40(31-34-26-21-18-22-27-34)36(30-38(42)43)35(39)29-33-24-19-17-20-25-33/h17-22,24-27H,3-16,23,28-31H2,1-2H3,(H,42,43)
AuxInfo	1/1/N:20,19,25,27,29,31,33,35,37,39,38,36,34,32,30,28,1,2,3,4,5,6,26,7,8,9,10,24,21,23,22,15,12,13,14,16,17,18,11,40,41,42,43/E:(19,20)(21,22)(24,25)(26,27)(42,43)/F:20,19,25,27,29,31,33,35,37,39,38,36,34,32,30,28,1,2,3,4,5,6,26,7,8,9,10,24,21,23,22,15,12,13,14,16,17,18,11,40,41,43,42/E:(19,20)(21,22)(24,25)(26,27)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;d11;d14;s11;;s15;;s12s14;s13;s16s18;s17;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s15s16s22;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;/rC:3.3548,-3.2473,0;.4947,5.553,0;2.3605,-3.3535,0;3.7653,-2.3354,0;1.3629,5.0568,0;-.3721,5.0542,0;1.7706,-2.5396,0;3.1755,-1.5215,0;1.3645,4.0516,0;-.3705,4.049,0;;2.1751,-1.6195,0;.4977,3.5426,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;3.2163,1.5672,0;-1.2577,1.2604,0;-17.4934,.9909,0;1.5883,-.8097,0;.4993,2.5426,0;2.2648,1.2595,0;-1.5832,-.7024,0;-16.499,.8851,0;-2.5776,-.5966,0;-15.5046,.7793,0;-3.572,-.4907,0;-14.5102,.6734,0;-4.5664,-.3849,0;-13.5158,.5676,0;-5.5608,-.2791,0;-12.5215,.4618,0;-6.5551,-.1732,0;-11.5271,.3559,0;-7.5495,-.0674,0;-10.5327,.2501,0;-8.5439,.0384,0;-9.5383,.1443,0;.5008,1.5426,0;-.1833,-1.7223,0;3.9585,.897,0;3.4256,2.545,0;3.6482,-3.6522,0;.4939,6.053,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.7952,5.3081,0;-.8051,5.3041,0;1.2734,-2.5927,0;3.3807,-1.0656,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-17.4405,1.4881,0;-17.5463,.4937,0;-17.9906,1.0438,0;1.1834,-1.1031,0;1.9932,-.5163,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;2.4186,.7837,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-16.5519,.3879,0;-16.4461,1.3823,0;-2.6305,-1.0938,0;-2.5247,-.0994,0;-15.5575,.2821,0;-15.4517,1.2764,0;-3.6249,-.9879,0;-3.5191,.0064,0;-14.5631,.1762,0;-14.4573,1.1706,0;-4.6193,-.8821,0;-4.5135,.1123,0;-13.5688,.0704,0;-13.4629,1.0648,0;-5.6137,-.7763,0;-5.5078,.2181,0;-12.5744,-.0354,0;-12.4685,.9589,0;-6.5022,.3239,0;-6.6081,-.6704,0;-11.58,-.1413,0;-11.4742,.8531,0;-7.4966,.4298,0;-7.6024,-.5646,0;-10.5856,-.2471,0;-10.4798,.7473,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.5912,-.3529,0;-9.4854,.6414,0;3.9013,2.6989,0;
Duplicates	CHEMBL112005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112005.sdf