CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111981 (13098)

Formula C₂₅H₃₃NO₂

MW 379.54

InChIKey KBCZNGAQPGMJNE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.96

logP 6.9247

PSA 38.33

MR 116.583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.45621

PM7_Total_Energy_ev -4293.93971

PM7_Electronic_Energy_ev -40651.8376

PM7_Dipole_Debye 2.20634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 402.58

PM7_COSMO_Volue_cubic_ang 511.36

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 2.2199924628450107

OPENEYE_Name (2,6-diisopropylphenyl) ~{N}-[(1-phenylcyclopentyl)methyl]carbamate

SMILES c1ccc(cc1)C2(CCCC2)CNC(=O)Oc3c(cccc3C(C)C)C(C)C

Canonical_SMILES O=C(Oc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccccc1

InChI 1/C25H33NO2/c1-18(2)21-13-10-14-22(19(3)4)23(21)28-24(27)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H33NO2/c1-18(2)21-13-10-14-22(19(3)4)23(21)28-24(27)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H,26,27)

AuxInfo 1/1/N:19,20,21,22,1,2,3,14,15,4,5,6,7,8,16,17,23,24,25,9,10,11,12,13,18,26,27,28/E:(1,2,3,4)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s9s16s17;;;;;s18;s10s19s20;s11s21s22;s13s23;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.3467,5.9305,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3527,6.0399,0;-5.7543,5.0172,0;0,2.0104,0;-3.7602,5.2279,0;-5.1618,4.2052,0;-4.1618,4.3064,0;-2.578,3.6051,0;1.4011,3.8189,0;.6578,4.4904,0;.9943,2.9039,0;-.2119,3.9879,0;0,3.0104,0;-2.1302,6.4134,0;-1.0268,5.5289,0;-4.9619,2.1996,0;-6.7882,3.0148,0;-.9943,2.9039,0;-2.0208,5.4195,0;-5.8751,2.6072,0;-1.9886,2.7973,0;-2.1732,4.5195,0;-3.5723,3.4986,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6415,6.3344,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1509,6.4974,0;-6.2515,4.9647,0;1.6953,4.2232,0;1.834,3.5689,0;.3641,4.895,0;1.0297,4.8246,0;1.4698,2.7492,0;.8898,2.4149,0;-.687,3.8321,0;-.416,4.4444,0;-2.6272,6.3587,0;-1.6332,6.4682,0;-2.185,6.9104,0;-1.0815,6.0259,0;-.972,5.0319,0;-.5298,5.5837,0;-4.7581,2.6562,0;-5.1657,1.743,0;-4.5053,1.9958,0;-6.992,2.5582,0;-6.5845,3.4713,0;-7.2448,3.2185,0;-.941,2.4067,0;-1.0476,3.401,0;-1.966,4.9225,0;-6.0789,2.1506,0;-2.1911,2.3401,0;

Duplicates CHEMBL111981

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111981.sdf

Formula	C₂₅H₃₃NO₂
MW	379.54
InChIKey	KBCZNGAQPGMJNE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.96
logP	6.9247
PSA	38.33
MR	116.583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.45621
PM7_Total_Energy_ev	-4293.93971
PM7_Electronic_Energy_ev	-40651.8376
PM7_Dipole_Debye	2.20634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	402.58
PM7_COSMO_Volue_cubic_ang	511.36
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	2.2199924628450107
OPENEYE_Name	(2,6-diisopropylphenyl) ~{N}-[(1-phenylcyclopentyl)methyl]carbamate
SMILES	c1ccc(cc1)C2(CCCC2)CNC(=O)Oc3c(cccc3C(C)C)C(C)C
Canonical_SMILES	O=C(Oc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccccc1
InChI	1/C25H33NO2/c1-18(2)21-13-10-14-22(19(3)4)23(21)28-24(27)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H33NO2/c1-18(2)21-13-10-14-22(19(3)4)23(21)28-24(27)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H,26,27)
AuxInfo	1/1/N:19,20,21,22,1,2,3,14,15,4,5,6,7,8,16,17,23,24,25,9,10,11,12,13,18,26,27,28/E:(1,2,3,4)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s9s16s17;;;;;s18;s10s19s20;s11s21s22;s13s23;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.3467,5.9305,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3527,6.0399,0;-5.7543,5.0172,0;0,2.0104,0;-3.7602,5.2279,0;-5.1618,4.2052,0;-4.1618,4.3064,0;-2.578,3.6051,0;1.4011,3.8189,0;.6578,4.4904,0;.9943,2.9039,0;-.2119,3.9879,0;0,3.0104,0;-2.1302,6.4134,0;-1.0268,5.5289,0;-4.9619,2.1996,0;-6.7882,3.0148,0;-.9943,2.9039,0;-2.0208,5.4195,0;-5.8751,2.6072,0;-1.9886,2.7973,0;-2.1732,4.5195,0;-3.5723,3.4986,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6415,6.3344,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1509,6.4974,0;-6.2515,4.9647,0;1.6953,4.2232,0;1.834,3.5689,0;.3641,4.895,0;1.0297,4.8246,0;1.4698,2.7492,0;.8898,2.4149,0;-.687,3.8321,0;-.416,4.4444,0;-2.6272,6.3587,0;-1.6332,6.4682,0;-2.185,6.9104,0;-1.0815,6.0259,0;-.972,5.0319,0;-.5298,5.5837,0;-4.7581,2.6562,0;-5.1657,1.743,0;-4.5053,1.9958,0;-6.992,2.5582,0;-6.5845,3.4713,0;-7.2448,3.2185,0;-.941,2.4067,0;-1.0476,3.401,0;-1.966,4.9225,0;-6.0789,2.1506,0;-2.1911,2.3401,0;
Duplicates	CHEMBL111981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111981.sdf