CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188710_s0 (103008)

Formula C₂₉H₃₃NO₂

MW 427.59

InChIKey XLMHYZYVXRLAPR-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.07

logP 6.2768

PSA 49.33

MR 130.606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.48156

PM7_Total_Energy_ev -4784.69028

PM7_Electronic_Energy_ev -47222.52463

PM7_Dipole_Debye 3.46378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 442.67

PM7_COSMO_Volue_cubic_ang 550.49

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.4170657836766165

OPENEYE_Name ~{N}-[(1~{R},3~{R})-1-cyclohexyl-3-hydroxy-3,4-diphenyl-butyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(C2CCCCC2)CC(c3ccccc3)(Cc4ccccc4)O

Canonical_SMILES O=C(c1ccccc1)N[C@@H](C1CCCCC1)C[C@@](c1ccccc1)(Cc1ccccc1)O

InChI 1/C29H33NO2/c31-28(25-17-9-3-10-18-25)30-27(24-15-7-2-8-16-24)22-29(32,26-19-11-4-12-20-26)21-23-13-5-1-6-14-23/h1,3-6,9-14,17-20,24,27,32H,2,7-8,15-16,21-22H2,(H,30,31)/f/h30H

InChI_3D 1S/C29H33NO2/c31-28(25-17-9-3-10-18-25)30-27(24-15-7-2-8-16-24)22-29(32,26-19-11-4-12-20-26)21-23-13-5-1-6-14-23/h1,3-6,9-14,17-20,24,27,32H,2,7-8,15-16,21-22H2,(H,30,31)/t27-,29-/m1/s1

AuxInfo 1/1/N:2,20,1,3,6,7,21,22,4,5,8,9,12,13,23,24,10,11,14,15,26,27,17,25,16,18,28,19,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;s20;s20;s21;s22;s23s24;s17;;s25s27;s18s26s27;s19s28;d19;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s30;s32;/rC:;5.1444,4.5104,0;1.134,8.2708,0;-.8675,.4975,0;.8675,.4975,0;4.6469,3.6429,0;4.6469,5.3779,0;2.0015,7.7733,0;.2665,7.7733,0;-.8675,1.5027,0;.8675,1.5027,0;3.6417,3.6429,0;3.6417,5.3779,0;2.0015,6.7681,0;.2665,6.7681,0;0,2.0104,0;3.134,4.5104,0;1.134,6.2604,0;0,3.0104,0;-4.1535,5.8057,0;-3.2141,6.1486,0;-4.332,4.8217,0;-2.4454,5.501,0;-3.5632,4.1741,0;-2.616,4.5104,0;2.134,4.5104,0;.134,4.5104,0;-.866,4.5104,0;1.134,4.5104,0;-.866,3.5104,0;.866,3.5104,0;1.134,3.5104,0;0,-.5,0;5.6444,4.5104,0;1.134,8.7708,0;-1.3001,.2469,0;1.3001,.2469,0;4.8975,3.2103,0;4.8975,5.8105,0;2.4341,8.0239,0;-.1662,8.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.393,3.2092,0;3.393,5.8116,0;2.4352,6.5194,0;-.1673,6.5194,0;-4.6535,5.8072,0;-4.2399,6.2982,0;-3.4641,6.5816,0;-2.8308,6.4696,0;-4.5833,4.3894,0;-4.8012,4.9945,0;-2.1954,5.934,0;-1.9752,5.3309,0;-3.3158,3.7396,0;-3.9475,3.8542,0;-2.5311,4.0177,0;2.134,4.0104,0;2.134,5.0104,0;.134,5.0104,0;.134,4.0104,0;-.866,5.0104,0;-1.299,3.2604,0;1.567,3.2604,0;

Duplicates ChEBI188710_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188710_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188710_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188710_s0.sdf

Formula	C₂₉H₃₃NO₂
MW	427.59
InChIKey	XLMHYZYVXRLAPR-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.07
logP	6.2768
PSA	49.33
MR	130.606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.48156
PM7_Total_Energy_ev	-4784.69028
PM7_Electronic_Energy_ev	-47222.52463
PM7_Dipole_Debye	3.46378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	442.67
PM7_COSMO_Volue_cubic_ang	550.49
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.4170657836766165
OPENEYE_Name	~{N}-[(1~{R},3~{R})-1-cyclohexyl-3-hydroxy-3,4-diphenyl-butyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(C2CCCCC2)CC(c3ccccc3)(Cc4ccccc4)O
Canonical_SMILES	O=C(c1ccccc1)N[C@@H](C1CCCCC1)C[C@@](c1ccccc1)(Cc1ccccc1)O
InChI	1/C29H33NO2/c31-28(25-17-9-3-10-18-25)30-27(24-15-7-2-8-16-24)22-29(32,26-19-11-4-12-20-26)21-23-13-5-1-6-14-23/h1,3-6,9-14,17-20,24,27,32H,2,7-8,15-16,21-22H2,(H,30,31)/f/h30H
InChI_3D	1S/C29H33NO2/c31-28(25-17-9-3-10-18-25)30-27(24-15-7-2-8-16-24)22-29(32,26-19-11-4-12-20-26)21-23-13-5-1-6-14-23/h1,3-6,9-14,17-20,24,27,32H,2,7-8,15-16,21-22H2,(H,30,31)/t27-,29-/m1/s1
AuxInfo	1/1/N:2,20,1,3,6,7,21,22,4,5,8,9,12,13,23,24,10,11,14,15,26,27,17,25,16,18,28,19,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;s20;s20;s21;s22;s23s24;s17;;s25s27;s18s26s27;s19s28;d19;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s30;s32;/rC:;5.1444,4.5104,0;1.134,8.2708,0;-.8675,.4975,0;.8675,.4975,0;4.6469,3.6429,0;4.6469,5.3779,0;2.0015,7.7733,0;.2665,7.7733,0;-.8675,1.5027,0;.8675,1.5027,0;3.6417,3.6429,0;3.6417,5.3779,0;2.0015,6.7681,0;.2665,6.7681,0;0,2.0104,0;3.134,4.5104,0;1.134,6.2604,0;0,3.0104,0;-4.1535,5.8057,0;-3.2141,6.1486,0;-4.332,4.8217,0;-2.4454,5.501,0;-3.5632,4.1741,0;-2.616,4.5104,0;2.134,4.5104,0;.134,4.5104,0;-.866,4.5104,0;1.134,4.5104,0;-.866,3.5104,0;.866,3.5104,0;1.134,3.5104,0;0,-.5,0;5.6444,4.5104,0;1.134,8.7708,0;-1.3001,.2469,0;1.3001,.2469,0;4.8975,3.2103,0;4.8975,5.8105,0;2.4341,8.0239,0;-.1662,8.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.393,3.2092,0;3.393,5.8116,0;2.4352,6.5194,0;-.1673,6.5194,0;-4.6535,5.8072,0;-4.2399,6.2982,0;-3.4641,6.5816,0;-2.8308,6.4696,0;-4.5833,4.3894,0;-4.8012,4.9945,0;-2.1954,5.934,0;-1.9752,5.3309,0;-3.3158,3.7396,0;-3.9475,3.8542,0;-2.5311,4.0177,0;2.134,4.0104,0;2.134,5.0104,0;.134,5.0104,0;.134,4.0104,0;-.866,5.0104,0;-1.299,3.2604,0;1.567,3.2604,0;
Duplicates	ChEBI188710_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188710_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188710_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188710_s0.sdf