CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106003 (6287)

Formula C₂₅H₃₀ClNO₄

MW 443.97

InChIKey HUHYHXZOEBTZEP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

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 5.56

logP 6.2907

PSA 64.63

MR 124.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.16193

PM7_Total_Energy_ev -5110.4313

PM7_Electronic_Energy_ev -49758.28198

PM7_Dipole_Debye 6.79083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 391.12

PM7_COSMO_Volue_cubic_ang 558.18

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.514939631565845

OPENEYE_Name 7-(4-chlorophenoxy)-2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-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/C25H30ClNO4/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/h7-12H,4-6,13-16H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H30ClNO4/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/h7-12H,4-6,13-16H2,1-3H3,(H,27,29)

AuxInfo 1/1/N:17,18,19,20,21,22,2,5,6,3,4,1,15,23,24,16,8,12,11,7,13,9,10,14,25,31,26,27,28,30,29/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;d7s9;s3d4;s5d6;s7;;s13;s15;s8;;;;s20;s20;s21;s22;s14s18s19s23;s9s14;d13;d14;s10s16;s11s24;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;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;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.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;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-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 CHEMBL106003

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106003.sdf

Formula	C₂₅H₃₀ClNO₄
MW	443.97
InChIKey	HUHYHXZOEBTZEP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
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	5.56
logP	6.2907
PSA	64.63
MR	124.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.16193
PM7_Total_Energy_ev	-5110.4313
PM7_Electronic_Energy_ev	-49758.28198
PM7_Dipole_Debye	6.79083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	391.12
PM7_COSMO_Volue_cubic_ang	558.18
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.514939631565845
OPENEYE_Name	7-(4-chlorophenoxy)-2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-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/C25H30ClNO4/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/h7-12H,4-6,13-16H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H30ClNO4/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/h7-12H,4-6,13-16H2,1-3H3,(H,27,29)
AuxInfo	1/1/N:17,18,19,20,21,22,2,5,6,3,4,1,15,23,24,16,8,12,11,7,13,9,10,14,25,31,26,27,28,30,29/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;d7s9;s3d4;s5d6;s7;;s13;s15;s8;;;;s20;s20;s21;s22;s14s18s19s23;s9s14;d13;d14;s10s16;s11s24;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;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;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.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;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-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	CHEMBL106003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106003.sdf