CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194380_s0 (2536990)

Formula C₃₁H₃₅NO₃

MW 469.62

InChIKey PNWFHUNLXQNBIL-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 7.5677

PSA 47.56

MR 143.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.38512

PM7_Total_Energy_ev -5352.24267

PM7_Electronic_Energy_ev -53192.68264

PM7_Dipole_Debye 1.57743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 474.47

PM7_COSMO_Volue_cubic_ang 621.06

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.1201162671025546

OPENEYE_Name (~{E})-7-[(2~{S})-6-benzyloxy-2-methyl-chroman-2-yl]-4-methyl-~{N}-phenyl-hept-4-enamide

SMILES c1ccc(cc1)COc2ccc3c(c2)CCC(O3)(C)CCC=C(C)CCC(=O)Nc4ccccc4

Canonical_SMILES C/C(=CCC[C@@]1(C)CCc2c(O1)ccc(c2)OCc1ccccc1)/CCC(=O)Nc1ccccc1

InChI 1/C31H35NO3/c1-24(15-18-30(33)32-27-13-7-4-8-14-27)10-9-20-31(2)21-19-26-22-28(16-17-29(26)35-31)34-23-25-11-5-3-6-12-25/h3-8,10-14,16-17,22H,9,15,18-21,23H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C31H35NO3/c1-24(15-18-30(33)32-27-13-7-4-8-14-27)10-9-20-31(2)21-19-26-22-28(16-17-29(26)35-31)34-23-25-11-5-3-6-12-25/h3-8,10-14,16-17,22H,9,15,18-21,23H2,1-2H3,(H,32,33)/b24-10+/t31-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,28,19,7,8,9,10,29,12,11,30,22,31,23,13,27,20,15,14,16,18,17,21,24,32,33,35,34/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d14;s12d13;;w19;;s14;s22;s23;s20;s24;s15;s19;s20;s21s29;s24s28;s16s21;d21;s17s24;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:-.8595,-4.5116,0;6.4133,7.5264,0;-1.7277,-4.0154,0;.0073,-4.0129,0;5.7667,6.7635,0;7.3983,7.3537,0;-1.7292,-3.0102,0;.0058,-3.0077,0;6.1087,5.8182,0;7.7402,6.4084,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;-.8624,-2.5012,0;7.0971,5.6359,0;1.7374,1.0057,0;;7.1691,.3449,0;7.8134,1.1096,0;6.793,3.9308,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.7979,.934,0;3.8219,1.9422,0;-.8639,-1.5013,0;6.1847,.5205,0;7.4733,2.05,0;7.1331,2.9904,0;5.2002,.6961,0;7.4373,4.6955,0;5.8085,4.1064,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8588,-5.0116,0;6.2432,7.9966,0;-2.16,-4.2667,0;.4403,-4.2629,0;5.2746,6.852,0;7.7199,7.7365,0;-2.1633,-2.7621,0;.4392,-2.7583,0;5.7854,5.4368,0;8.2327,6.3221,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;7.3392,-.1253,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;8.8857,1.4263,0;8.7101,.4418,0;9.2901,.8462,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.3639,-1.502,0;-.3639,-1.5005,0;6.0969,.0283,0;6.2725,1.0127,0;7.9435,2.2201,0;7.0031,1.8799,0;6.6629,2.8203,0;7.6033,3.1605,0;5.288,1.1883,0;5.1124,.2039,0;7.9295,4.6077,0;

Duplicates CHEMBL5194380_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194380_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194380_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194380_s0.sdf

Formula	C₃₁H₃₅NO₃
MW	469.62
InChIKey	PNWFHUNLXQNBIL-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	7.5677
PSA	47.56
MR	143.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.38512
PM7_Total_Energy_ev	-5352.24267
PM7_Electronic_Energy_ev	-53192.68264
PM7_Dipole_Debye	1.57743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	474.47
PM7_COSMO_Volue_cubic_ang	621.06
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.1201162671025546
OPENEYE_Name	(~{E})-7-[(2~{S})-6-benzyloxy-2-methyl-chroman-2-yl]-4-methyl-~{N}-phenyl-hept-4-enamide
SMILES	c1ccc(cc1)COc2ccc3c(c2)CCC(O3)(C)CCC=C(C)CCC(=O)Nc4ccccc4
Canonical_SMILES	C/C(=CCC[C@@]1(C)CCc2c(O1)ccc(c2)OCc1ccccc1)/CCC(=O)Nc1ccccc1
InChI	1/C31H35NO3/c1-24(15-18-30(33)32-27-13-7-4-8-14-27)10-9-20-31(2)21-19-26-22-28(16-17-29(26)35-31)34-23-25-11-5-3-6-12-25/h3-8,10-14,16-17,22H,9,15,18-21,23H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C31H35NO3/c1-24(15-18-30(33)32-27-13-7-4-8-14-27)10-9-20-31(2)21-19-26-22-28(16-17-29(26)35-31)34-23-25-11-5-3-6-12-25/h3-8,10-14,16-17,22H,9,15,18-21,23H2,1-2H3,(H,32,33)/b24-10+/t31-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,28,19,7,8,9,10,29,12,11,30,22,31,23,13,27,20,15,14,16,18,17,21,24,32,33,35,34/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d14;s12d13;;w19;;s14;s22;s23;s20;s24;s15;s19;s20;s21s29;s24s28;s16s21;d21;s17s24;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:-.8595,-4.5116,0;6.4133,7.5264,0;-1.7277,-4.0154,0;.0073,-4.0129,0;5.7667,6.7635,0;7.3983,7.3537,0;-1.7292,-3.0102,0;.0058,-3.0077,0;6.1087,5.8182,0;7.7402,6.4084,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;-.8624,-2.5012,0;7.0971,5.6359,0;1.7374,1.0057,0;;7.1691,.3449,0;7.8134,1.1096,0;6.793,3.9308,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.7979,.934,0;3.8219,1.9422,0;-.8639,-1.5013,0;6.1847,.5205,0;7.4733,2.05,0;7.1331,2.9904,0;5.2002,.6961,0;7.4373,4.6955,0;5.8085,4.1064,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8588,-5.0116,0;6.2432,7.9966,0;-2.16,-4.2667,0;.4403,-4.2629,0;5.2746,6.852,0;7.7199,7.7365,0;-2.1633,-2.7621,0;.4392,-2.7583,0;5.7854,5.4368,0;8.2327,6.3221,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;7.3392,-.1253,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;8.8857,1.4263,0;8.7101,.4418,0;9.2901,.8462,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.3639,-1.502,0;-.3639,-1.5005,0;6.0969,.0283,0;6.2725,1.0127,0;7.9435,2.2201,0;7.0031,1.8799,0;6.6629,2.8203,0;7.6033,3.1605,0;5.288,1.1883,0;5.1124,.2039,0;7.9295,4.6077,0;
Duplicates	CHEMBL5194380_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194380_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194380_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194380_s0.sdf