CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108892 (9515)

Formula C₂₅H₂₈ClNO₄

MW 441.95

InChIKey IEOHTSIMBAEKFQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 6.4319

PSA 68.54

MR 126.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.00237

PM7_Total_Energy_ev -5082.89992

PM7_Electronic_Energy_ev -48767.67709

PM7_Dipole_Debye 8.14908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 387.55

PM7_COSMO_Volue_cubic_ang 554.53

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.6814271996563996

OPENEYE_Name 7-(4-chlorophenoxy)-2,2-dimethyl-~{N}-(7-methyl-4-oxo-chromen-8-yl)heptanamide

SMILES c1cc(c(c2c1c(=O)cco2)NC(=O)C(C)(C)CCCCCOc3ccc(cc3)Cl)C

Canonical_SMILES Clc1ccc(cc1)OCCCCCC(C(=O)Nc1c(C)ccc2c1occc2=O)(C)C

InChI 1/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29)

AuxInfo 1/1/N:17,18,19,20,21,22,2,5,6,3,4,1,13,23,24,14,8,12,11,7,15,9,10,16,25,31,26,27,28,30,29/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;d7s9;s3d4;s5d6;;d13;s7s13;;s8;;;;s20;s20;s21;s22;s16s18s19s23;s9s16;d15;d16;s10s14;s11s24;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:.868,-.4978,0;;2.5936,11.5144,0;3.4617,10.0122,0;3.464,12.0173,0;4.332,10.5151,0;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.5969,10.5144,0;4.3376,11.5202,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;1.7335,3.0141,0;-.8675,1.5031,0;.7331,4.0138,0;2.7331,4.0145,0;1.7321,7.0141,0;1.7324,6.0141,0;1.7317,8.0141,0;1.7328,5.0141,0;1.7314,9.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.731,10.0141,0;5.2034,12.0205,0;.8677,-.9978,0;-.4327,-.2506,0;2.1602,11.7637,0;3.4611,9.5122,0;3.4623,12.5173,0;4.7644,10.264,0;3.9084,-.2548,0;3.911,1.2524,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;1.2321,7.0139,0;2.2321,7.0143,0;2.2324,6.0143,0;1.2324,6.0139,0;1.2317,8.0139,0;2.2317,8.0143,0;2.2328,5.0143,0;1.2328,5.0139,0;1.2314,9.0139,0;2.2314,9.0143,0;.4345,2.7636,0;

Duplicates CHEMBL108892

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108892.sdf

Formula	C₂₅H₂₈ClNO₄
MW	441.95
InChIKey	IEOHTSIMBAEKFQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	6.4319
PSA	68.54
MR	126.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.00237
PM7_Total_Energy_ev	-5082.89992
PM7_Electronic_Energy_ev	-48767.67709
PM7_Dipole_Debye	8.14908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	387.55
PM7_COSMO_Volue_cubic_ang	554.53
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.6814271996563996
OPENEYE_Name	7-(4-chlorophenoxy)-2,2-dimethyl-~{N}-(7-methyl-4-oxo-chromen-8-yl)heptanamide
SMILES	c1cc(c(c2c1c(=O)cco2)NC(=O)C(C)(C)CCCCCOc3ccc(cc3)Cl)C
Canonical_SMILES	Clc1ccc(cc1)OCCCCCC(C(=O)Nc1c(C)ccc2c1occc2=O)(C)C
InChI	1/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H28ClNO4/c1-17-7-12-20-21(28)13-16-31-23(20)22(17)27-24(29)25(2,3)14-5-4-6-15-30-19-10-8-18(26)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,27,29)
AuxInfo	1/1/N:17,18,19,20,21,22,2,5,6,3,4,1,13,23,24,14,8,12,11,7,15,9,10,16,25,31,26,27,28,30,29/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;d7s9;s3d4;s5d6;;d13;s7s13;;s8;;;;s20;s20;s21;s22;s16s18s19s23;s9s16;d15;d16;s10s14;s11s24;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:.868,-.4978,0;;2.5936,11.5144,0;3.4617,10.0122,0;3.464,12.0173,0;4.332,10.5151,0;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.5969,10.5144,0;4.3376,11.5202,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;1.7335,3.0141,0;-.8675,1.5031,0;.7331,4.0138,0;2.7331,4.0145,0;1.7321,7.0141,0;1.7324,6.0141,0;1.7317,8.0141,0;1.7328,5.0141,0;1.7314,9.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.731,10.0141,0;5.2034,12.0205,0;.8677,-.9978,0;-.4327,-.2506,0;2.1602,11.7637,0;3.4611,9.5122,0;3.4623,12.5173,0;4.7644,10.264,0;3.9084,-.2548,0;3.911,1.2524,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;1.2321,7.0139,0;2.2321,7.0143,0;2.2324,6.0143,0;1.2324,6.0139,0;1.2317,8.0139,0;2.2317,8.0143,0;2.2328,5.0143,0;1.2328,5.0139,0;1.2314,9.0139,0;2.2314,9.0143,0;.4345,2.7636,0;
Duplicates	CHEMBL108892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108892.sdf