CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194620_p0 (2537247)

Formula C₃₉H₃₉N₃O₄

MW 613.75

InChIKey YRQDKERWIQWQRB-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 7.6853

PSA 92.51

MR 184.605

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.08936

PM7_Total_Energy_ev -7055.22897

PM7_Electronic_Energy_ev -70048.23888

PM7_Dipole_Debye 5.62206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 626.58

PM7_COSMO_Volue_cubic_ang 741.88

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 3.5075474452554745

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[4-[1-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]-4-piperidyl]phenyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)C3CCN(CC3)Cc4c(c5c(o4)-c6ccc7c(c6C(=O)C5=O)CCCC7(C)C)C

Canonical_SMILES O=C(Nc1ccc(cc1)C1CCN(CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1

InChI 1/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/f/h41H

InChI_3D 1S/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/b15-8+

AuxInfo 1/1/N:36,37,38,28,1,3,27,24,5,6,7,8,2,4,25,30,31,29,9,32,33,10,39,18,14,15,34,19,17,11,16,21,26,13,12,23,22,20,35,40,42,41,45,44,43,46/E:(2,3)(9,10)(11,12)(16,17)(20,21)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s5d6;s4;s12d16;s13;s7d8;s11d13;d18;s12;s13s22;s14;w24;s25;s17;s27;s28;;;s30;s31;s15s30s31;s16s29;s18;s35;s35;s21;d9s10;s32s33s39;s19s26;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;/rC:-.8675,.4975,0;9.8581,11.2033,0;;10.5061,11.9715,0;3.4688,3.7566,0;5.2038,3.7541,0;3.4674,2.7514,0;5.2024,2.7489,0;-.8675,1.5027,0;.8675,1.5027,0;8.8691,11.3808,0;8.5274,12.3314,0;7.2266,10.7902,0;.8675,.4975,0;4.3371,4.2529,0;10.1691,12.913,0;9.1798,13.0929,0;6.5707,10.0249,0;4.3341,2.2425,0;8.2208,10.612,0;6.9189,9.0738,0;7.5369,12.5148,0;6.8848,11.7408,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.8342,14.0373,0;9.4883,14.8011,0;10.4779,14.6224,0;3.9953,6.9418,0;5.3238,5.8259,0;4.6418,7.7115,0;5.9703,6.5956,0;4.3396,6.0029,0;10.8134,13.6799,0;5.5866,10.2028,0;11.4541,12.9121,0;12.3332,14.5474,0;6.2758,8.308,0;0,2.0104,0;5.6326,7.5423,0;4.3316,.4925,0;7.1998,13.4563,0;5.9005,11.9173,0;3.4634,-1.0063,0;7.9132,8.8955,0;-1.3001,.2469,0;10.0277,10.733,0;0,-.5,0;10.9981,11.8827,0;3.0365,4.0079,0;5.6368,4.0041,0;3.0333,2.5033,0;5.6358,2.4996,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.5152,14.4223,0;8.4007,13.7882,0;9.6621,15.2699,0;9.0573,15.0546,0;10.9708,14.7062,0;10.4804,15.1224,0;3.5626,6.6911,0;3.6737,7.3246,0;5.7565,5.5753,0;5.1517,5.3565,0;4.2084,7.9608,0;4.8112,8.1819,0;6.4044,6.8437,0;6.2908,6.2118,0;3.8472,5.9158,0;5.6756,10.6948,0;5.4977,9.7107,0;5.0946,10.2917,0;11.0702,12.5917,0;11.838,13.2324,0;11.7744,12.5282,0;12.5811,14.1132,0;12.0853,14.9817,0;12.7674,14.7953,0;6.6586,7.9865,0;5.8929,8.6296,0;4.7642,.2418,0;

Duplicates CHEMBL5194620_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p0.sdf

Formula	C₃₉H₃₉N₃O₄
MW	613.75
InChIKey	YRQDKERWIQWQRB-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	7.6853
PSA	92.51
MR	184.605
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.08936
PM7_Total_Energy_ev	-7055.22897
PM7_Electronic_Energy_ev	-70048.23888
PM7_Dipole_Debye	5.62206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	626.58
PM7_COSMO_Volue_cubic_ang	741.88
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	3.5075474452554745
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[4-[1-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]-4-piperidyl]phenyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)C3CCN(CC3)Cc4c(c5c(o4)-c6ccc7c(c6C(=O)C5=O)CCCC7(C)C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C1CCN(CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1
InChI	1/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/f/h41H
InChI_3D	1S/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/b15-8+
AuxInfo	1/1/N:36,37,38,28,1,3,27,24,5,6,7,8,2,4,25,30,31,29,9,32,33,10,39,18,14,15,34,19,17,11,16,21,26,13,12,23,22,20,35,40,42,41,45,44,43,46/E:(2,3)(9,10)(11,12)(16,17)(20,21)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s5d6;s4;s12d16;s13;s7d8;s11d13;d18;s12;s13s22;s14;w24;s25;s17;s27;s28;;;s30;s31;s15s30s31;s16s29;s18;s35;s35;s21;d9s10;s32s33s39;s19s26;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;/rC:-.8675,.4975,0;9.8581,11.2033,0;;10.5061,11.9715,0;3.4688,3.7566,0;5.2038,3.7541,0;3.4674,2.7514,0;5.2024,2.7489,0;-.8675,1.5027,0;.8675,1.5027,0;8.8691,11.3808,0;8.5274,12.3314,0;7.2266,10.7902,0;.8675,.4975,0;4.3371,4.2529,0;10.1691,12.913,0;9.1798,13.0929,0;6.5707,10.0249,0;4.3341,2.2425,0;8.2208,10.612,0;6.9189,9.0738,0;7.5369,12.5148,0;6.8848,11.7408,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.8342,14.0373,0;9.4883,14.8011,0;10.4779,14.6224,0;3.9953,6.9418,0;5.3238,5.8259,0;4.6418,7.7115,0;5.9703,6.5956,0;4.3396,6.0029,0;10.8134,13.6799,0;5.5866,10.2028,0;11.4541,12.9121,0;12.3332,14.5474,0;6.2758,8.308,0;0,2.0104,0;5.6326,7.5423,0;4.3316,.4925,0;7.1998,13.4563,0;5.9005,11.9173,0;3.4634,-1.0063,0;7.9132,8.8955,0;-1.3001,.2469,0;10.0277,10.733,0;0,-.5,0;10.9981,11.8827,0;3.0365,4.0079,0;5.6368,4.0041,0;3.0333,2.5033,0;5.6358,2.4996,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.5152,14.4223,0;8.4007,13.7882,0;9.6621,15.2699,0;9.0573,15.0546,0;10.9708,14.7062,0;10.4804,15.1224,0;3.5626,6.6911,0;3.6737,7.3246,0;5.7565,5.5753,0;5.1517,5.3565,0;4.2084,7.9608,0;4.8112,8.1819,0;6.4044,6.8437,0;6.2908,6.2118,0;3.8472,5.9158,0;5.6756,10.6948,0;5.4977,9.7107,0;5.0946,10.2917,0;11.0702,12.5917,0;11.838,13.2324,0;11.7744,12.5282,0;12.5811,14.1132,0;12.0853,14.9817,0;12.7674,14.7953,0;6.6586,7.9865,0;5.8929,8.6296,0;4.7642,.2418,0;
Duplicates	CHEMBL5194620_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p0.sdf