CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112006 (13124)

Formula C₃₈H₆₉NO₃

MW 587.97

InChIKey WHOVMAQMKKIOTK-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 111

Rotat_Bonds 31

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 13.43

logP 12.0971

PSA 59.3

MR 187.154

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.78432

PM7_Total_Energy_ev -6675.27995

PM7_Electronic_Energy_ev -75611.30107

PM7_Dipole_Debye 4.47484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 691.24

PM7_COSMO_Volue_cubic_ang 866.82

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 1.7237143123468628

OPENEYE_Name 2-(1-dodecyl-3,5-dimethyl-4-octadecanoyl-pyrrol-2-yl)acetic acid

SMILES c1(c(c(n(c1C)CCCCCCCCCCCC)CC(=O)O)C)C(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(n(c1C)CCCCCCCCCCCC)CC(=O)O

InChI 1/C38H69NO3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(40)38-33(3)35(32-37(41)42)39(34(38)4)31-29-27-25-23-16-14-12-10-8-6-2/h5-32H2,1-4H3,(H,41,42)/f/h41H

InChI_3D 1S/C38H69NO3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(40)38-33(3)35(32-37(41)42)39(34(38)4)31-29-27-25-23-16-14-12-10-8-6-2/h5-32H2,1-4H3,(H,41,42)

AuxInfo 1/1/N:9,10,7,8,13,14,16,17,19,20,22,23,25,26,28,33,30,32,31,29,27,24,34,21,35,18,36,15,37,12,38,11,2,3,4,5,6,1,39,40,41,42/E:(41,42)/F:9,10,7,8,13,14,16,17,19,20,22,23,25,26,28,33,30,32,31,29,27,24,34,21,35,18,36,15,37,12,38,11,2,3,4,5,6,1,39,40,42,41/rA:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;s2;s3;;;s4s6;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30s31;s26;s33;s34;s35;s36;s37;s3s4s38;d5;d6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s42;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;3.2163,1.5672,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.3053,-16.3476,0;7.4931,6.5533,0;2.2648,1.2595,0;-.1833,-1.7223,0;5.8998,-15.4335,0;6.4931,6.5518,0;.2222,-2.6364,0;5.4942,-14.5194,0;5.4932,6.5502,0;.6278,-3.5505,0;5.0887,-13.6053,0;4.4932,6.5487,0;1.0333,-4.4646,0;4.6831,-12.6913,0;3.4932,6.5472,0;1.4388,-5.3786,0;4.2776,-11.7772,0;2.4932,6.5457,0;1.8444,-6.2927,0;3.8721,-10.8631,0;2.2499,-7.2068,0;3.4665,-9.949,0;2.6555,-8.1209,0;3.061,-9.035,0;1.4932,6.5441,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.5832,-.7024,0;3.9585,.897,0;3.4256,2.545,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.7623,-16.1448,0;5.8482,-16.5504,0;6.5081,-16.8046,0;7.4939,6.0533,0;7.4924,7.0533,0;7.9931,6.5541,0;2.1109,1.7352,0;2.4186,.7837,0;.2737,-1.5196,0;-.6403,-1.9251,0;5.4427,-15.6363,0;6.3568,-15.2307,0;6.4924,7.0518,0;6.4939,6.0518,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.0372,-14.7222,0;5.9513,-14.3167,0;5.4924,7.0502,0;5.4939,6.0502,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.6316,-13.8081,0;5.5457,-13.4026,0;4.4924,7.0487,0;4.4939,6.0487,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.2261,-12.894,0;5.1402,-12.4885,0;3.4924,7.0472,0;3.4939,6.0472,0;1.8959,-5.1759,0;.9818,-5.5814,0;3.8206,-11.98,0;4.7346,-11.5744,0;2.4939,6.0457,0;2.4924,7.0457,0;2.3014,-6.0899,0;1.3873,-6.4955,0;3.415,-11.0659,0;4.3291,-10.6603,0;2.707,-7.004,0;1.7929,-7.4096,0;3.0095,-10.1518,0;3.9236,-9.7463,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.604,-9.2377,0;3.518,-8.8322,0;1.4939,6.0441,0;1.4924,7.0441,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;3.9013,2.6989,0;

Duplicates CHEMBL112006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112006.sdf

Formula	C₃₈H₆₉NO₃
MW	587.97
InChIKey	WHOVMAQMKKIOTK-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	111
Rotat_Bonds	31
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	13.43
logP	12.0971
PSA	59.3
MR	187.154
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.78432
PM7_Total_Energy_ev	-6675.27995
PM7_Electronic_Energy_ev	-75611.30107
PM7_Dipole_Debye	4.47484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	691.24
PM7_COSMO_Volue_cubic_ang	866.82
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	1.7237143123468628
OPENEYE_Name	2-(1-dodecyl-3,5-dimethyl-4-octadecanoyl-pyrrol-2-yl)acetic acid
SMILES	c1(c(c(n(c1C)CCCCCCCCCCCC)CC(=O)O)C)C(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(n(c1C)CCCCCCCCCCCC)CC(=O)O
InChI	1/C38H69NO3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(40)38-33(3)35(32-37(41)42)39(34(38)4)31-29-27-25-23-16-14-12-10-8-6-2/h5-32H2,1-4H3,(H,41,42)/f/h41H
InChI_3D	1S/C38H69NO3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-36(40)38-33(3)35(32-37(41)42)39(34(38)4)31-29-27-25-23-16-14-12-10-8-6-2/h5-32H2,1-4H3,(H,41,42)
AuxInfo	1/1/N:9,10,7,8,13,14,16,17,19,20,22,23,25,26,28,33,30,32,31,29,27,24,34,21,35,18,36,15,37,12,38,11,2,3,4,5,6,1,39,40,41,42/E:(41,42)/F:9,10,7,8,13,14,16,17,19,20,22,23,25,26,28,33,30,32,31,29,27,24,34,21,35,18,36,15,37,12,38,11,2,3,4,5,6,1,39,40,42,41/rA:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;s2;s3;;;s4s6;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30s31;s26;s33;s34;s35;s36;s37;s3s4s38;d5;d6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s42;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;3.2163,1.5672,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.3053,-16.3476,0;7.4931,6.5533,0;2.2648,1.2595,0;-.1833,-1.7223,0;5.8998,-15.4335,0;6.4931,6.5518,0;.2222,-2.6364,0;5.4942,-14.5194,0;5.4932,6.5502,0;.6278,-3.5505,0;5.0887,-13.6053,0;4.4932,6.5487,0;1.0333,-4.4646,0;4.6831,-12.6913,0;3.4932,6.5472,0;1.4388,-5.3786,0;4.2776,-11.7772,0;2.4932,6.5457,0;1.8444,-6.2927,0;3.8721,-10.8631,0;2.2499,-7.2068,0;3.4665,-9.949,0;2.6555,-8.1209,0;3.061,-9.035,0;1.4932,6.5441,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.5832,-.7024,0;3.9585,.897,0;3.4256,2.545,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.7623,-16.1448,0;5.8482,-16.5504,0;6.5081,-16.8046,0;7.4939,6.0533,0;7.4924,7.0533,0;7.9931,6.5541,0;2.1109,1.7352,0;2.4186,.7837,0;.2737,-1.5196,0;-.6403,-1.9251,0;5.4427,-15.6363,0;6.3568,-15.2307,0;6.4924,7.0518,0;6.4939,6.0518,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.0372,-14.7222,0;5.9513,-14.3167,0;5.4924,7.0502,0;5.4939,6.0502,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.6316,-13.8081,0;5.5457,-13.4026,0;4.4924,7.0487,0;4.4939,6.0487,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.2261,-12.894,0;5.1402,-12.4885,0;3.4924,7.0472,0;3.4939,6.0472,0;1.8959,-5.1759,0;.9818,-5.5814,0;3.8206,-11.98,0;4.7346,-11.5744,0;2.4939,6.0457,0;2.4924,7.0457,0;2.3014,-6.0899,0;1.3873,-6.4955,0;3.415,-11.0659,0;4.3291,-10.6603,0;2.707,-7.004,0;1.7929,-7.4096,0;3.0095,-10.1518,0;3.9236,-9.7463,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.604,-9.2377,0;3.518,-8.8322,0;1.4939,6.0441,0;1.4924,7.0441,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;3.9013,2.6989,0;
Duplicates	CHEMBL112006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112006.sdf