CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183951 (98699)

Formula C₃₈H₄₁NO₅

MW 591.75

InChIKey JWJGBYOYIUOQEB-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.39

logP 8.0658

PSA 76.07

MR 179.483

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.21979

PM7_Total_Energy_ev -6883.32404

PM7_Electronic_Energy_ev -73870.186

PM7_Dipole_Debye 6.25139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.038

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 577.2

PM7_COSMO_Volue_cubic_ang 752.53

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.038

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.622252597047567

OPENEYE_Name 2-methyl-2-[[1-[3-[4-(4-phenylbenzoyl)-2-propyl-phenoxy]propyl]-3,4-dihydro-2~{H}-quinolin-5-yl]oxy]propanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(c(c3)CCC)OCCCN4c5cccc(c5CCC4)OC(C(=O)O)(C)C

Canonical_SMILES CCCc1cc(ccc1OCCCN1CCCc2c1cccc2OC(C(=O)O)(C)C)C(=O)c1ccc(cc1)c1ccccc1

InChI 1/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)/f/h41H

InChI_3D 1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)

AuxInfo 1/1/N:30,31,32,34,1,2,3,4,28,35,33,5,6,27,12,13,7,8,9,10,11,14,29,36,37,15,16,17,18,21,19,20,22,24,23,25,26,38,39,40,41,42,43,44/E:(2,3)(6,7)(12,13)(17,18)(19,20)(41,42)/F:30,31,32,34,1,2,3,4,28,35,33,5,6,27,12,13,7,8,9,10,11,14,29,36,37,15,16,17,18,21,19,20,22,24,23,25,26,38,39,40,42,41,43,44/E:(2,3)(6,7)(12,13)(17,18)(19,20)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;;d4;s4;d11;;d5s6;s7d8s16;s9d10;s11d15;;s15;s12d20;d13s20;s14d21;s18s19;;s20;s27;s28;;;;s21;s30s33;;s35;s35;s26s31s32;s22s29s36;d25;d26;s26;s24s37;s23s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;/rC:6.7734,14.6514,0;5.9045,14.1565,0;7.6395,14.1514,0;0,1.0089,0;5.9016,13.1513,0;7.6365,13.1462,0;5.8957,11.1461,0;7.6307,11.141,0;5.8928,10.1409,0;7.6278,10.1358,0;5.0231,7.8882,0;.8707,1.5185,0;;4.1511,7.3882,0;5.8862,6.3832,0;6.7676,12.641,0;6.7647,11.641,0;6.7588,9.6307,0;5.8862,7.3832,0;1.7371,0,0;5.0142,5.8831,0;1.7414,1.0089,0;.8707,-.4993,0;4.1422,6.3831,0;6.7537,7.8807,0;-.8584,-3.2512,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;7.0143,4.1332,0;.508,-3.6157,0;-.4938,-1.8847,0;5.0143,4.1331,0;6.0143,4.1331,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;.0071,-2.7502,0;2.6125,1.5125,0;7.6183,7.3781,0;-.8573,-4.2511,0;-1.725,-2.7521,0;2.6242,5.5125,0;.8726,-2.2493,0;6.7749,15.1514,0;5.4726,14.4083,0;8.0729,14.4008,0;-.4338,1.2576,0;5.4671,12.9038,0;8.0696,12.8962,0;5.4638,11.398,0;8.0641,11.3904,0;5.4583,9.8934,0;8.0608,9.8858,0;5.0253,8.3882,0;.8707,2.0185,0;-.4326,-.2506,0;3.7196,7.6407,0;6.3189,6.1325,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;7.0143,3.6332,0;7.0143,4.6332,0;7.5143,4.1332,0;.9408,-3.3653,0;.0753,-3.8662,0;.7585,-4.0485,0;-.0611,-1.6343,0;-.9266,-2.1352,0;-.7443,-1.452,0;5.0143,3.6331,0;4.5143,4.1331,0;6.0143,4.6331,0;6.0143,3.6331,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;-2.1577,-3.0025,0;

Duplicates ChEBI183951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183951.sdf

Formula	C₃₈H₄₁NO₅
MW	591.75
InChIKey	JWJGBYOYIUOQEB-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.39
logP	8.0658
PSA	76.07
MR	179.483
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.21979
PM7_Total_Energy_ev	-6883.32404
PM7_Electronic_Energy_ev	-73870.186
PM7_Dipole_Debye	6.25139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.038
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	577.2
PM7_COSMO_Volue_cubic_ang	752.53
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.038
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.622252597047567
OPENEYE_Name	2-methyl-2-[[1-[3-[4-(4-phenylbenzoyl)-2-propyl-phenoxy]propyl]-3,4-dihydro-2~{H}-quinolin-5-yl]oxy]propanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(c(c3)CCC)OCCCN4c5cccc(c5CCC4)OC(C(=O)O)(C)C
Canonical_SMILES	CCCc1cc(ccc1OCCCN1CCCc2c1cccc2OC(C(=O)O)(C)C)C(=O)c1ccc(cc1)c1ccccc1
InChI	1/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)/f/h41H
InChI_3D	1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)
AuxInfo	1/1/N:30,31,32,34,1,2,3,4,28,35,33,5,6,27,12,13,7,8,9,10,11,14,29,36,37,15,16,17,18,21,19,20,22,24,23,25,26,38,39,40,41,42,43,44/E:(2,3)(6,7)(12,13)(17,18)(19,20)(41,42)/F:30,31,32,34,1,2,3,4,28,35,33,5,6,27,12,13,7,8,9,10,11,14,29,36,37,15,16,17,18,21,19,20,22,24,23,25,26,38,39,40,42,41,43,44/E:(2,3)(6,7)(12,13)(17,18)(19,20)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;;d4;s4;d11;;d5s6;s7d8s16;s9d10;s11d15;;s15;s12d20;d13s20;s14d21;s18s19;;s20;s27;s28;;;;s21;s30s33;;s35;s35;s26s31s32;s22s29s36;d25;d26;s26;s24s37;s23s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;/rC:6.7734,14.6514,0;5.9045,14.1565,0;7.6395,14.1514,0;0,1.0089,0;5.9016,13.1513,0;7.6365,13.1462,0;5.8957,11.1461,0;7.6307,11.141,0;5.8928,10.1409,0;7.6278,10.1358,0;5.0231,7.8882,0;.8707,1.5185,0;;4.1511,7.3882,0;5.8862,6.3832,0;6.7676,12.641,0;6.7647,11.641,0;6.7588,9.6307,0;5.8862,7.3832,0;1.7371,0,0;5.0142,5.8831,0;1.7414,1.0089,0;.8707,-.4993,0;4.1422,6.3831,0;6.7537,7.8807,0;-.8584,-3.2512,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;7.0143,4.1332,0;.508,-3.6157,0;-.4938,-1.8847,0;5.0143,4.1331,0;6.0143,4.1331,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;.0071,-2.7502,0;2.6125,1.5125,0;7.6183,7.3781,0;-.8573,-4.2511,0;-1.725,-2.7521,0;2.6242,5.5125,0;.8726,-2.2493,0;6.7749,15.1514,0;5.4726,14.4083,0;8.0729,14.4008,0;-.4338,1.2576,0;5.4671,12.9038,0;8.0696,12.8962,0;5.4638,11.398,0;8.0641,11.3904,0;5.4583,9.8934,0;8.0608,9.8858,0;5.0253,8.3882,0;.8707,2.0185,0;-.4326,-.2506,0;3.7196,7.6407,0;6.3189,6.1325,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;7.0143,3.6332,0;7.0143,4.6332,0;7.5143,4.1332,0;.9408,-3.3653,0;.0753,-3.8662,0;.7585,-4.0485,0;-.0611,-1.6343,0;-.9266,-2.1352,0;-.7443,-1.452,0;5.0143,3.6331,0;4.5143,4.1331,0;6.0143,4.6331,0;6.0143,3.6331,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;-2.1577,-3.0025,0;
Duplicates	ChEBI183951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183951.sdf