CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112177 (13327)

Formula C₂₈H₃₄N₂O

MW 414.59

InChIKey XOHWAUMSZKEGCI-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.19

logP 7.741

PSA 41.13

MR 131.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.51362

PM7_Total_Energy_ev -4566.26583

PM7_Electronic_Energy_ev -44762.55221

PM7_Dipole_Debye 4.22124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 443.88

PM7_COSMO_Volue_cubic_ang 558.06

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 1.98558310954459

OPENEYE_Name 1-(2,6-diisopropylphenyl)-3-(3,3-diphenylpropyl)urea

SMILES c1ccc(cc1)C(c2ccccc2)CCNC(=O)Nc3c(cccc3C(C)C)C(C)C

Canonical_SMILES O=C(Nc1c(cccc1C(C)C)C(C)C)NCCC(c1ccccc1)c1ccccc1

InChI 1/C28H34N2O/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(31)29-19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20-21,26H,18-19H2,1-4H3,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C28H34N2O/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(31)29-19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20-21,26H,18-19H2,1-4H3,(H2,29,30,31)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,27,28,14,15,16,17,26,18,19,30,29,31/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(20,21)(22,23)(24,25)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;;;s24;s14s15s24;s16s20s21;s17s22s23;s18s19;s19s25;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-6.0052,-.4627,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;-6.5077,.4019,0;-5.0052,-.4656,0;0,2.0104,0;0,4.7604,0;-6.0051,1.2724,0;-4.5026,.4049,0;-5,1.2783,0;-3.5,2.1444,0;-5.6431,2.6395,0;-7.3722,1.6344,0;-2.5026,.399,0;-3.5055,-.598,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-6.5077,2.137,0;-3.5026,.402,0;-4.5,2.1444,0;-3,3.0104,0;-3,1.2783,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-6.2552,-.8957,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-7.0077,.4012,0;-4.7558,-.899,0;-5.3919,2.2072,0;-5.8944,3.0718,0;-5.2109,2.8908,0;-7.6235,2.0667,0;-7.1209,1.2021,0;-7.8045,1.3831,0;-2.5041,-.101,0;-2.5011,.899,0;-2.0026,.3975,0;-4.0055,-.5966,0;-3.507,-1.098,0;-3.0055,-.5995,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-6.759,2.5692,0;-3.5011,.902,0;-4.75,2.5774,0;-3.25,3.4434,0;

Duplicates CHEMBL112177

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112177.sdf

Formula	C₂₈H₃₄N₂O
MW	414.59
InChIKey	XOHWAUMSZKEGCI-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.19
logP	7.741
PSA	41.13
MR	131.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.51362
PM7_Total_Energy_ev	-4566.26583
PM7_Electronic_Energy_ev	-44762.55221
PM7_Dipole_Debye	4.22124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	443.88
PM7_COSMO_Volue_cubic_ang	558.06
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	1.98558310954459
OPENEYE_Name	1-(2,6-diisopropylphenyl)-3-(3,3-diphenylpropyl)urea
SMILES	c1ccc(cc1)C(c2ccccc2)CCNC(=O)Nc3c(cccc3C(C)C)C(C)C
Canonical_SMILES	O=C(Nc1c(cccc1C(C)C)C(C)C)NCCC(c1ccccc1)c1ccccc1
InChI	1/C28H34N2O/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(31)29-19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20-21,26H,18-19H2,1-4H3,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C28H34N2O/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(31)29-19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20-21,26H,18-19H2,1-4H3,(H2,29,30,31)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,27,28,14,15,16,17,26,18,19,30,29,31/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(20,21)(22,23)(24,25)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;;;s24;s14s15s24;s16s20s21;s17s22s23;s18s19;s19s25;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-6.0052,-.4627,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;-6.5077,.4019,0;-5.0052,-.4656,0;0,2.0104,0;0,4.7604,0;-6.0051,1.2724,0;-4.5026,.4049,0;-5,1.2783,0;-3.5,2.1444,0;-5.6431,2.6395,0;-7.3722,1.6344,0;-2.5026,.399,0;-3.5055,-.598,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-6.5077,2.137,0;-3.5026,.402,0;-4.5,2.1444,0;-3,3.0104,0;-3,1.2783,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-6.2552,-.8957,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-7.0077,.4012,0;-4.7558,-.899,0;-5.3919,2.2072,0;-5.8944,3.0718,0;-5.2109,2.8908,0;-7.6235,2.0667,0;-7.1209,1.2021,0;-7.8045,1.3831,0;-2.5041,-.101,0;-2.5011,.899,0;-2.0026,.3975,0;-4.0055,-.5966,0;-3.507,-1.098,0;-3.0055,-.5995,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-6.759,2.5692,0;-3.5011,.902,0;-4.75,2.5774,0;-3.25,3.4434,0;
Duplicates	CHEMBL112177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112177.sdf