CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198785_t0 (2541716)

Formula C₂₉H₂₄N₂O₅

MW 480.52

InChIKey MLSCAKAJQCLPAV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 7.0147

PSA 97.22

MR 143.132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.25803

PM7_Total_Energy_ev -5730.00376

PM7_Electronic_Energy_ev -47992.49613

PM7_Dipole_Debye 9.70153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 504.97

PM7_COSMO_Volue_cubic_ang 572.92

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.2791936784599374

OPENEYE_Name ~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]naphthalene-1-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)Nc3ccc(cc3)C=Cc4cc(cc(c4C=C[N+](=O)[O-])OC)OC

Canonical_SMILES COc1cc(/C=C/c2ccc(cc2)NC(=O)c2cccc3c2cccc3)c(c(c1)OC)/C=C/[N](=O)O

InChI 1/C29H24N2O5/c1-35-24-18-22(26(16-17-31(33)34)28(19-24)36-2)13-10-20-11-14-23(15-12-20)30-29(32)27-9-5-7-21-6-3-4-8-25(21)27/h3-19H,1-2H3,(H,30,32)/f/h30H

InChI_3D 1S/C29H25N2O5/c1-35-24-18-22(26(16-17-31(33)34)28(19-24)36-2)13-10-20-11-14-23(15-12-20)30-29(32)27-9-5-7-21-6-3-4-8-25(21)27/h3-19H,1-2H3,(H,30,32)(H,33,34)/b13-10+,17-16+

AuxInfo 1/1/N:28,29,1,2,3,4,6,5,7,23,8,9,24,10,11,25,26,12,13,16,14,18,20,21,15,19,17,22,27,30,31,33,32,34,35,36/E:(11,12)(14,15)(33,34)/F:m/E:m/CRV:31.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;;;d4s6;d5s14;s8d9;d7s15;d12;s18;s10d11;s12d13;s13d19;s16;s18w23;s19;w25;s17;;;s20s27;s26;s31;d27;d31;s21s28;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5899,6.2753,0;.855,6.2707,0;2.5926,5.2701,0;.8576,5.2655,0;1.7124,9.7717,0;.8429,11.2733,0;1.7371,0,0;1.7358,1.0057,0;1.7211,6.7705,0;2.6012,1.5124,0;.8484,9.2681,0;-.0227,9.7697,0;1.7265,4.7601,0;1.7141,10.7718,0;-.0299,10.7748,0;1.7185,7.7705,0;.8511,8.2681,0;-.8867,9.2661,0;-1.7548,9.7625,0;2.5965,3.2624,0;2.5805,12.2716,0;-.8977,12.2737,0;1.7292,3.7601,0;-2.6187,9.2589,0;-3.4868,9.7552,0;3.4612,3.7647,0;-2.6145,8.2589,0;2.5802,11.2716,0;-.8965,11.2737,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0219,6.5271,0;.4216,6.5201,0;3.027,5.0225,0;.4246,5.0156,0;2.1457,9.5223,0;.8438,11.7733,0;2.1508,8.0216,0;.4188,8.017,0;-.8846,8.7661,0;-1.7568,10.2625,0;2.0805,12.2717,0;3.0805,12.2714,0;2.5806,12.7716,0;-.3977,12.2744,0;-1.3977,12.2731,0;-.8983,12.7737,0;1.2968,3.5089,0;

Duplicates CHEMBL5198785_t0;CHEMBL5198785_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198785_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198785_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198785_t0.sdf

Formula	C₂₉H₂₄N₂O₅
MW	480.52
InChIKey	MLSCAKAJQCLPAV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	7.0147
PSA	97.22
MR	143.132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.25803
PM7_Total_Energy_ev	-5730.00376
PM7_Electronic_Energy_ev	-47992.49613
PM7_Dipole_Debye	9.70153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	504.97
PM7_COSMO_Volue_cubic_ang	572.92
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.2791936784599374
OPENEYE_Name	~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]naphthalene-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)Nc3ccc(cc3)C=Cc4cc(cc(c4C=C[N+](=O)[O-])OC)OC
Canonical_SMILES	COc1cc(/C=C/c2ccc(cc2)NC(=O)c2cccc3c2cccc3)c(c(c1)OC)/C=C/[N](=O)O
InChI	1/C29H24N2O5/c1-35-24-18-22(26(16-17-31(33)34)28(19-24)36-2)13-10-20-11-14-23(15-12-20)30-29(32)27-9-5-7-21-6-3-4-8-25(21)27/h3-19H,1-2H3,(H,30,32)/f/h30H
InChI_3D	1S/C29H25N2O5/c1-35-24-18-22(26(16-17-31(33)34)28(19-24)36-2)13-10-20-11-14-23(15-12-20)30-29(32)27-9-5-7-21-6-3-4-8-25(21)27/h3-19H,1-2H3,(H,30,32)(H,33,34)/b13-10+,17-16+
AuxInfo	1/1/N:28,29,1,2,3,4,6,5,7,23,8,9,24,10,11,25,26,12,13,16,14,18,20,21,15,19,17,22,27,30,31,33,32,34,35,36/E:(11,12)(14,15)(33,34)/F:m/E:m/CRV:31.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;;;d4s6;d5s14;s8d9;d7s15;d12;s18;s10d11;s12d13;s13d19;s16;s18w23;s19;w25;s17;;;s20s27;s26;s31;d27;d31;s21s28;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5899,6.2753,0;.855,6.2707,0;2.5926,5.2701,0;.8576,5.2655,0;1.7124,9.7717,0;.8429,11.2733,0;1.7371,0,0;1.7358,1.0057,0;1.7211,6.7705,0;2.6012,1.5124,0;.8484,9.2681,0;-.0227,9.7697,0;1.7265,4.7601,0;1.7141,10.7718,0;-.0299,10.7748,0;1.7185,7.7705,0;.8511,8.2681,0;-.8867,9.2661,0;-1.7548,9.7625,0;2.5965,3.2624,0;2.5805,12.2716,0;-.8977,12.2737,0;1.7292,3.7601,0;-2.6187,9.2589,0;-3.4868,9.7552,0;3.4612,3.7647,0;-2.6145,8.2589,0;2.5802,11.2716,0;-.8965,11.2737,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0219,6.5271,0;.4216,6.5201,0;3.027,5.0225,0;.4246,5.0156,0;2.1457,9.5223,0;.8438,11.7733,0;2.1508,8.0216,0;.4188,8.017,0;-.8846,8.7661,0;-1.7568,10.2625,0;2.0805,12.2717,0;3.0805,12.2714,0;2.5806,12.7716,0;-.3977,12.2744,0;-1.3977,12.2731,0;-.8983,12.7737,0;1.2968,3.5089,0;
Duplicates	CHEMBL5198785_t0;CHEMBL5198785_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198785_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198785_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198785_t0.sdf