CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194950_t0 (2537609)

Formula C₂₉H₂₄N₂O₅

MW 480.52

InChIKey ZXJCYAIBXIPIBF-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 -2.80804

PM7_Total_Energy_ev -5730.05596

PM7_Electronic_Energy_ev -47350.19456

PM7_Dipole_Debye 9.3672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 508.64

PM7_COSMO_Volue_cubic_ang 574.71

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.248830083203328

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

SMILES c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)C=Cc4cc(cc(c4C=C[N+](=O)[O-])OC)OC

Canonical_SMILES COc1cc(/C=C/c2ccc(cc2)NC(=O)c2ccc3c(c2)cccc3)c(c(c1)OC)/C=C/[N](=O)O

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

InChI_3D 1S/C29H25N2O5/c1-35-26-18-23(27(15-16-31(33)34)28(19-26)36-2)10-7-20-8-13-25(14-9-20)30-29(32)24-12-11-21-5-3-4-6-22(21)17-24/h3-19H,1-2H3,(H,30,32)(H,33,34)/b10-7+,16-15+

AuxInfo 1/1/N:28,29,1,2,3,4,23,7,8,24,5,6,9,10,25,26,11,12,13,16,14,15,18,17,20,21,19,22,27,30,31,33,32,34,35,36/E:(8,9)(13,14)(33,34)/F:m/E:m/CRV:31.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;;d3s5;d4s11s14;s7d8;s6d11;d12;s18;s9d10;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;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.949,3.014,0;6.0811,4.5163,0;6.0786,2.5112,0;5.2107,4.0135,0;2.6012,1.5124,0;9.5449,5.5148,0;11.28,5.5177,0;1.7371,0,0;1.7358,1.0057,0;6.9458,4.014,0;3.4735,1.0079,0;9.5437,4.5147,0;10.4151,4.0136,0;5.205,3.0084,0;10.4087,6.0188,0;11.2877,4.5126,0;7.8117,4.5143,0;8.6778,4.0145,0;10.413,2.2636,0;9.5463,1.7647,0;4.3394,1.5081,0;11.2699,7.5215,0;12.1563,3.0141,0;4.3391,2.5081,0;9.5451,.7647,0;8.6785,.2658,0;5.2056,1.0084,0;10.4105,.2636,0;10.4055,7.0188,0;12.1546,4.0141,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.3824,2.7648,0;6.0817,5.0163,0;6.0802,2.0112,0;4.7783,4.2647,0;2.5999,2.0124,0;9.1115,5.764,0;11.7119,5.7697,0;7.8116,5.0143,0;8.678,3.5145,0;10.8457,2.0131,0;9.1136,2.0152,0;11.5213,7.0893,0;11.0185,7.9537,0;11.7021,7.7729,0;11.6563,3.0132,0;12.6563,3.0149,0;12.1572,2.5141,0;3.906,2.758,0;

Duplicates CHEMBL5194950_t0;CHEMBL5194950_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194950_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194950_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194950_t0.sdf

Formula	C₂₉H₂₄N₂O₅
MW	480.52
InChIKey	ZXJCYAIBXIPIBF-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	-2.80804
PM7_Total_Energy_ev	-5730.05596
PM7_Electronic_Energy_ev	-47350.19456
PM7_Dipole_Debye	9.3672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	508.64
PM7_COSMO_Volue_cubic_ang	574.71
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.248830083203328
OPENEYE_Name	~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]naphthalene-2-carboxamide
SMILES	c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)C=Cc4cc(cc(c4C=C[N+](=O)[O-])OC)OC
Canonical_SMILES	COc1cc(/C=C/c2ccc(cc2)NC(=O)c2ccc3c(c2)cccc3)c(c(c1)OC)/C=C/[N](=O)O
InChI	1/C29H24N2O5/c1-35-26-18-23(27(15-16-31(33)34)28(19-26)36-2)10-7-20-8-13-25(14-9-20)30-29(32)24-12-11-21-5-3-4-6-22(21)17-24/h3-19H,1-2H3,(H,30,32)/f/h30H
InChI_3D	1S/C29H25N2O5/c1-35-26-18-23(27(15-16-31(33)34)28(19-26)36-2)10-7-20-8-13-25(14-9-20)30-29(32)24-12-11-21-5-3-4-6-22(21)17-24/h3-19H,1-2H3,(H,30,32)(H,33,34)/b10-7+,16-15+
AuxInfo	1/1/N:28,29,1,2,3,4,23,7,8,24,5,6,9,10,25,26,11,12,13,16,14,15,18,17,20,21,19,22,27,30,31,33,32,34,35,36/E:(8,9)(13,14)(33,34)/F:m/E:m/CRV:31.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;;d3s5;d4s11s14;s7d8;s6d11;d12;s18;s9d10;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;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.949,3.014,0;6.0811,4.5163,0;6.0786,2.5112,0;5.2107,4.0135,0;2.6012,1.5124,0;9.5449,5.5148,0;11.28,5.5177,0;1.7371,0,0;1.7358,1.0057,0;6.9458,4.014,0;3.4735,1.0079,0;9.5437,4.5147,0;10.4151,4.0136,0;5.205,3.0084,0;10.4087,6.0188,0;11.2877,4.5126,0;7.8117,4.5143,0;8.6778,4.0145,0;10.413,2.2636,0;9.5463,1.7647,0;4.3394,1.5081,0;11.2699,7.5215,0;12.1563,3.0141,0;4.3391,2.5081,0;9.5451,.7647,0;8.6785,.2658,0;5.2056,1.0084,0;10.4105,.2636,0;10.4055,7.0188,0;12.1546,4.0141,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.3824,2.7648,0;6.0817,5.0163,0;6.0802,2.0112,0;4.7783,4.2647,0;2.5999,2.0124,0;9.1115,5.764,0;11.7119,5.7697,0;7.8116,5.0143,0;8.678,3.5145,0;10.8457,2.0131,0;9.1136,2.0152,0;11.5213,7.0893,0;11.0185,7.9537,0;11.7021,7.7729,0;11.6563,3.0132,0;12.6563,3.0149,0;12.1572,2.5141,0;3.906,2.758,0;
Duplicates	CHEMBL5194950_t0;CHEMBL5194950_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194950_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194950_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194950_t0.sdf