CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31698 (9690)

Formula C₃₄H₄₀ClNO₄

MW 562.15

InChIKey CFIGYZZVJNJVDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.11

logP 8.8051

PSA 57.53

MR 166.318

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.19196

PM7_Total_Energy_ev -6349.85949

PM7_Electronic_Energy_ev -66842.26401

PM7_Dipole_Debye 3.27062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 539.75

PM7_COSMO_Volue_cubic_ang 732.9

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.0607810093230645

OPENEYE_Name [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3

InChI_3D 1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3/b24-11+,25-19+

AuxInfo 1/0/N:24,25,26,27,23,28,30,31,15,33,16,34,1,2,5,6,4,3,17,32,7,29,19,20,21,14,9,13,12,10,8,11,22,18,40,35,37,36,38,39/E:(1,2)(13,14)(15,16)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;;;;s9;d15;w16;w17;;s14;s19;s19;s20;s21;;s10s22;s15;s16;s17;s20s30;s21s31;s11s14s18;d18;d22;s12s28;s22s32;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;-2.2993,-4.5632,0;1.3042,-4.444,0;4.9078,-4.3247,0;3.2346,2.9813,0;-2.9685,-5.3063,0;.6351,-5.1871,0;4.2387,-5.0679,0;3.3117,-2.2146,0;4.2858,.5024,0;-2.6595,-6.2574,0;-3.9466,-5.0984,0;.944,-6.1382,0;4.5476,-6.0189,0;-.8639,-1.5013,0;3.0028,-1.2636,0;-1.3212,-4.7712,0;2.2824,-4.6519,0;4.5988,-3.3737,0;-.3431,-4.9791,0;3.2605,-4.8599,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;-2.4538,-4.0877,0;1.1498,-3.9684,0;5.3969,-4.4287,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.1351,-6.4119,0;-2.184,-6.1029,0;-2.5051,-6.7329,0;-4.0506,-5.5874,0;-4.4357,-4.9944,0;-3.8427,-4.6093,0;.4685,-6.2926,0;1.4196,-5.9837,0;1.0985,-6.6137,0;5.0232,-5.8644,0;4.0721,-6.1734,0;4.7021,-6.4945,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.4252,-5.2602,0;-1.2172,-4.2821,0;2.3864,-4.1629,0;2.1784,-5.141,0;4.1233,-3.5282,0;5.0744,-3.2192,0;-.2391,-4.4901,0;-.447,-5.4682,0;3.1565,-5.349,0;3.3645,-4.3708,0;

Duplicates ChEBI31698

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31698.sdf

Formula	C₃₄H₄₀ClNO₄
MW	562.15
InChIKey	CFIGYZZVJNJVDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.11
logP	8.8051
PSA	57.53
MR	166.318
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.19196
PM7_Total_Energy_ev	-6349.85949
PM7_Electronic_Energy_ev	-66842.26401
PM7_Dipole_Debye	3.27062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	539.75
PM7_COSMO_Volue_cubic_ang	732.9
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.0607810093230645
OPENEYE_Name	[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3
InChI_3D	1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3/b24-11+,25-19+
AuxInfo	1/0/N:24,25,26,27,23,28,30,31,15,33,16,34,1,2,5,6,4,3,17,32,7,29,19,20,21,14,9,13,12,10,8,11,22,18,40,35,37,36,38,39/E:(1,2)(13,14)(15,16)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;;;;s9;d15;w16;w17;;s14;s19;s19;s20;s21;;s10s22;s15;s16;s17;s20s30;s21s31;s11s14s18;d18;d22;s12s28;s22s32;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;-2.2993,-4.5632,0;1.3042,-4.444,0;4.9078,-4.3247,0;3.2346,2.9813,0;-2.9685,-5.3063,0;.6351,-5.1871,0;4.2387,-5.0679,0;3.3117,-2.2146,0;4.2858,.5024,0;-2.6595,-6.2574,0;-3.9466,-5.0984,0;.944,-6.1382,0;4.5476,-6.0189,0;-.8639,-1.5013,0;3.0028,-1.2636,0;-1.3212,-4.7712,0;2.2824,-4.6519,0;4.5988,-3.3737,0;-.3431,-4.9791,0;3.2605,-4.8599,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;-2.4538,-4.0877,0;1.1498,-3.9684,0;5.3969,-4.4287,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.1351,-6.4119,0;-2.184,-6.1029,0;-2.5051,-6.7329,0;-4.0506,-5.5874,0;-4.4357,-4.9944,0;-3.8427,-4.6093,0;.4685,-6.2926,0;1.4196,-5.9837,0;1.0985,-6.6137,0;5.0232,-5.8644,0;4.0721,-6.1734,0;4.7021,-6.4945,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.4252,-5.2602,0;-1.2172,-4.2821,0;2.3864,-4.1629,0;2.1784,-5.141,0;4.1233,-3.5282,0;5.0744,-3.2192,0;-.2391,-4.4901,0;-.447,-5.4682,0;3.1565,-5.349,0;3.3645,-4.3708,0;
Duplicates	ChEBI31698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31698.sdf