CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192306 (2534681)

Formula C₂₂H₂₇NO₃

MW 353.46

InChIKey MZMHAKPJHNLEJM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 5.5733

PSA 58.56

MR 104.98

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.48343

PM7_Total_Energy_ev -4140.05803

PM7_Electronic_Energy_ev -33192.87849

PM7_Dipole_Debye 3.43604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 395.99

PM7_COSMO_Volue_cubic_ang 449.88

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.3013954329640516

OPENEYE_Name (4,4-dimethylcyclohexyl) ~{N}-(3-benzyl-5-hydroxy-phenyl)carbamate

SMILES c1ccc(cc1)Cc2cc(cc(c2)O)NC(=O)OC3CCC(CC3)(C)C

Canonical_SMILES O=C(Nc1cc(O)cc(c1)Cc1ccccc1)OC1CCC(CC1)(C)C

InChI 1/C22H27NO3/c1-22(2)10-8-20(9-11-22)26-21(25)23-18-13-17(14-19(24)15-18)12-16-6-4-3-5-7-16/h3-7,13-15,20,24H,8-12H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H27NO3/c1-22(2)10-8-20(9-11-22)26-21(25)23-18-13-17(14-19(24)15-18)12-16-6-4-3-5-7-16/h3-7,13-15,20,24H,8-12H2,1-2H3,(H,23,25)

AuxInfo 1/1/N:20,21,1,2,3,4,5,14,15,16,17,22,6,7,8,9,10,11,12,18,13,19,23,25,24,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s14;s15;s14s15;s16s17;s19;s19;s9s10;s11s13;d13;s12;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,4.5117,0;.8698,4.5143,0;.0001,6.0156,0;0,2.0104,0;0,4.0104,0;-.8697,5.5117,0;.8743,5.5194,0;-2.6017,5.5067,0;-5.6198,4.3544,0;-5.3251,6.0641,0;-6.6104,4.5251,0;-6.3157,6.2349,0;-4.9822,5.1248,0;-6.9634,5.4662,0;-8.4738,4.5824,0;-8.0908,6.8046,0;0,3.0104,0;-1.7372,6.0092,0;-2.5988,4.5067,0;1.7396,6.0207,0;-3.4692,6.0042,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,4.261,0;1.3024,4.2636,0;-.0021,6.5156,0;-5.1853,4.1069,0;-5.7885,3.8837,0;-5.3266,6.5641,0;-4.8329,6.1519,0;-6.6075,4.0251,0;-7.1021,4.4344,0;-6.7487,6.4849,0;-6.1456,6.705,0;-4.659,4.7433,0;-8.2213,4.1508,0;-8.7263,5.0139,0;-8.9053,4.3298,0;-8.4732,6.4825,0;-7.7084,7.1267,0;-8.4129,7.187,0;.5,3.0104,0;-.5,3.0104,0;-1.7386,6.5092,0;2.1729,5.7713,0;

Duplicates CHEMBL5192306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192306.sdf

Formula	C₂₂H₂₇NO₃
MW	353.46
InChIKey	MZMHAKPJHNLEJM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	5.5733
PSA	58.56
MR	104.98
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.48343
PM7_Total_Energy_ev	-4140.05803
PM7_Electronic_Energy_ev	-33192.87849
PM7_Dipole_Debye	3.43604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	395.99
PM7_COSMO_Volue_cubic_ang	449.88
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.3013954329640516
OPENEYE_Name	(4,4-dimethylcyclohexyl) ~{N}-(3-benzyl-5-hydroxy-phenyl)carbamate
SMILES	c1ccc(cc1)Cc2cc(cc(c2)O)NC(=O)OC3CCC(CC3)(C)C
Canonical_SMILES	O=C(Nc1cc(O)cc(c1)Cc1ccccc1)OC1CCC(CC1)(C)C
InChI	1/C22H27NO3/c1-22(2)10-8-20(9-11-22)26-21(25)23-18-13-17(14-19(24)15-18)12-16-6-4-3-5-7-16/h3-7,13-15,20,24H,8-12H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H27NO3/c1-22(2)10-8-20(9-11-22)26-21(25)23-18-13-17(14-19(24)15-18)12-16-6-4-3-5-7-16/h3-7,13-15,20,24H,8-12H2,1-2H3,(H,23,25)
AuxInfo	1/1/N:20,21,1,2,3,4,5,14,15,16,17,22,6,7,8,9,10,11,12,18,13,19,23,25,24,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s14;s15;s14s15;s16s17;s19;s19;s9s10;s11s13;d13;s12;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,4.5117,0;.8698,4.5143,0;.0001,6.0156,0;0,2.0104,0;0,4.0104,0;-.8697,5.5117,0;.8743,5.5194,0;-2.6017,5.5067,0;-5.6198,4.3544,0;-5.3251,6.0641,0;-6.6104,4.5251,0;-6.3157,6.2349,0;-4.9822,5.1248,0;-6.9634,5.4662,0;-8.4738,4.5824,0;-8.0908,6.8046,0;0,3.0104,0;-1.7372,6.0092,0;-2.5988,4.5067,0;1.7396,6.0207,0;-3.4692,6.0042,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,4.261,0;1.3024,4.2636,0;-.0021,6.5156,0;-5.1853,4.1069,0;-5.7885,3.8837,0;-5.3266,6.5641,0;-4.8329,6.1519,0;-6.6075,4.0251,0;-7.1021,4.4344,0;-6.7487,6.4849,0;-6.1456,6.705,0;-4.659,4.7433,0;-8.2213,4.1508,0;-8.7263,5.0139,0;-8.9053,4.3298,0;-8.4732,6.4825,0;-7.7084,7.1267,0;-8.4129,7.187,0;.5,3.0104,0;-.5,3.0104,0;-1.7386,6.5092,0;2.1729,5.7713,0;
Duplicates	CHEMBL5192306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192306.sdf