CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184056 (98792)

Formula C₂₆H₃₀ClNO₄

MW 455.98

InChIKey PYBCHCVNKGZCOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 7.12

logP 6.3563

PSA 57.53

MR 129.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.88514

PM7_Total_Energy_ev -5233.05073

PM7_Electronic_Energy_ev -44576.05183

PM7_Dipole_Debye 3.03638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 495.7

PM7_COSMO_Volue_cubic_ang 555.7

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.1166230886850155

OPENEYE_Name heptyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCCCCCCC)OC)Cl

Canonical_SMILES CCCCCCCOC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl

InChI 1/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3

InChI_3D 1S/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3

AuxInfo 1/0/N:18,17,19,21,22,23,24,25,1,2,5,6,4,3,26,7,20,14,9,13,12,10,8,11,16,15,32,27,29,28,30,31/E:(9,10)(11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s25;s11s14s15;d15;d16;s12s19;s16s26;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/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;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;8.974,2.7792,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;6.2974,-.1933,0;5.6282,-.9364,0;4.959,-1.6795,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;9.3456,2.4446,0;8.6025,3.1138,0;9.3086,3.1507,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.9333,2.3707,0;8.6764,1.7015,0;7.2642,1.6275,0;8.0073,.9584,0;6.595,.8844,0;7.3381,.2153,0;5.9258,.1413,0;6.6689,-.5278,0;5.2567,-.6018,0;5.9998,-1.271,0;4.5875,-1.3449,0;5.3306,-2.0141,0;

Duplicates ChEBI184056

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184056.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184056.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184056.sdf

Formula	C₂₆H₃₀ClNO₄
MW	455.98
InChIKey	PYBCHCVNKGZCOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	7.12
logP	6.3563
PSA	57.53
MR	129.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.88514
PM7_Total_Energy_ev	-5233.05073
PM7_Electronic_Energy_ev	-44576.05183
PM7_Dipole_Debye	3.03638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	495.7
PM7_COSMO_Volue_cubic_ang	555.7
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.1166230886850155
OPENEYE_Name	heptyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCCCCCCC)OC)Cl
Canonical_SMILES	CCCCCCCOC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl
InChI	1/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3
InChI_3D	1S/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3
AuxInfo	1/0/N:18,17,19,21,22,23,24,25,1,2,5,6,4,3,26,7,20,14,9,13,12,10,8,11,16,15,32,27,29,28,30,31/E:(9,10)(11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s25;s11s14s15;d15;d16;s12s19;s16s26;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/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;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;8.974,2.7792,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;6.2974,-.1933,0;5.6282,-.9364,0;4.959,-1.6795,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;9.3456,2.4446,0;8.6025,3.1138,0;9.3086,3.1507,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.9333,2.3707,0;8.6764,1.7015,0;7.2642,1.6275,0;8.0073,.9584,0;6.595,.8844,0;7.3381,.2153,0;5.9258,.1413,0;6.6689,-.5278,0;5.2567,-.6018,0;5.9998,-1.271,0;4.5875,-1.3449,0;5.3306,-2.0141,0;
Duplicates	ChEBI184056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184056.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184056.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184056.sdf