CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196835 (2539674)

Formula C₃₅H₂₄N₂O₄

MW 536.59

InChIKey NGOVWFZEYPRFAM-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.73

logP 6.7953

PSA 83.55

MR 162.735

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.71406

PM7_Total_Energy_ev -6174.84693

PM7_Electronic_Energy_ev -53805.36108

PM7_Dipole_Debye 8.34772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 549.88

PM7_COSMO_Volue_cubic_ang 634.06

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 3.7661212670946136

OPENEYE_Name 4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-(1-naphthyl)prop-2-enoyl]phenyl]benzamide

SMILES c1ccc2c(c1)cccc2C=CC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN5C(=O)c6ccccc6C5=O

Canonical_SMILES O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1cccc2c1cccc2

InChI 1/C35H24N2O4/c38-32(21-18-25-8-5-7-24-6-1-2-9-29(24)25)26-16-19-28(20-17-26)36-33(39)27-14-12-23(13-15-27)22-37-34(40)30-10-3-4-11-31(30)35(37)41/h1-21H,22H2,(H,36,39)/f/h36H

InChI_3D 1S/C35H24N2O4/c38-32(21-18-25-8-5-7-24-6-1-2-9-29(24)25)26-16-19-28(20-17-26)36-33(39)27-14-12-23(13-15-27)22-37-34(40)30-10-3-4-11-31(30)35(37)41/h1-21H,22H2,(H,36,39)/b21-18+

AuxInfo 1/1/N:1,2,3,4,5,6,8,11,7,9,10,16,17,12,13,14,15,31,18,19,32,35,27,20,26,24,25,28,21,22,23,33,34,29,30,37,36,40,41,38,39/E:(3,4)(10,11)(12,13)(14,15)(16,17)(19,20)(30,31)(34,35)(40,41)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;;;;;d12;s13;d14;s15;d6s8;d7s20;d9;d10s22;s14d15;s12d13;d11s21;s16d17;s18d19;s22;s23;s26;w31;s24s32;s25;s27;s29s30s35;s28s34;d29;d30;d33;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s35;s35;s37;/rC:17.8156,-1.3699,0;17.3103,-.5003,0;;0,-1.0058,0;14.81,-3.1136,0;17.3152,-2.2363,0;16.3048,-.4973,0;15.8148,-3.1093,0;.868,.5079,0;.868,-1.5037,0;14.3059,-2.2434,0;6.7988,-1.3709,0;6.7986,.3641,0;11.3091,-.5046,0;11.309,1.2304,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;16.3136,-2.2426,0;15.8095,-1.3723,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.8067,-1.369,0;5.2858,-.5035,0;9.7961,.3628,0;2.6938,.311,0;2.6938,-1.3184,0;14.3066,-.503,0;13.3066,-.503,0;12.8066,.363,0;8.2962,-.5033,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3065,1.229,0;8.7963,-1.3693,0;18.3156,-1.3693,0;17.5604,-.0674,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5612,-3.5473,0;17.5665,-2.6686,0;16.0536,-.0649,0;16.066,-3.5416,0;.868,1.0079,0;.8677,-2.0037,0;13.8059,-2.2446,0;7.0494,-1.8035,0;7.0493,.7968,0;11.5598,-.9372,0;11.5596,1.6631,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;

Duplicates CHEMBL5196835

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196835.sdf

Formula	C₃₅H₂₄N₂O₄
MW	536.59
InChIKey	NGOVWFZEYPRFAM-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.73
logP	6.7953
PSA	83.55
MR	162.735
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.71406
PM7_Total_Energy_ev	-6174.84693
PM7_Electronic_Energy_ev	-53805.36108
PM7_Dipole_Debye	8.34772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	549.88
PM7_COSMO_Volue_cubic_ang	634.06
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	3.7661212670946136
OPENEYE_Name	4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-(1-naphthyl)prop-2-enoyl]phenyl]benzamide
SMILES	c1ccc2c(c1)cccc2C=CC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN5C(=O)c6ccccc6C5=O
Canonical_SMILES	O=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1cccc2c1cccc2
InChI	1/C35H24N2O4/c38-32(21-18-25-8-5-7-24-6-1-2-9-29(24)25)26-16-19-28(20-17-26)36-33(39)27-14-12-23(13-15-27)22-37-34(40)30-10-3-4-11-31(30)35(37)41/h1-21H,22H2,(H,36,39)/f/h36H
InChI_3D	1S/C35H24N2O4/c38-32(21-18-25-8-5-7-24-6-1-2-9-29(24)25)26-16-19-28(20-17-26)36-33(39)27-14-12-23(13-15-27)22-37-34(40)30-10-3-4-11-31(30)35(37)41/h1-21H,22H2,(H,36,39)/b21-18+
AuxInfo	1/1/N:1,2,3,4,5,6,8,11,7,9,10,16,17,12,13,14,15,31,18,19,32,35,27,20,26,24,25,28,21,22,23,33,34,29,30,37,36,40,41,38,39/E:(3,4)(10,11)(12,13)(14,15)(16,17)(19,20)(30,31)(34,35)(40,41)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;;;;;d12;s13;d14;s15;d6s8;d7s20;d9;d10s22;s14d15;s12d13;d11s21;s16d17;s18d19;s22;s23;s26;w31;s24s32;s25;s27;s29s30s35;s28s34;d29;d30;d33;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s35;s35;s37;/rC:17.8156,-1.3699,0;17.3103,-.5003,0;;0,-1.0058,0;14.81,-3.1136,0;17.3152,-2.2363,0;16.3048,-.4973,0;15.8148,-3.1093,0;.868,.5079,0;.868,-1.5037,0;14.3059,-2.2434,0;6.7988,-1.3709,0;6.7986,.3641,0;11.3091,-.5046,0;11.309,1.2304,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;16.3136,-2.2426,0;15.8095,-1.3723,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.8067,-1.369,0;5.2858,-.5035,0;9.7961,.3628,0;2.6938,.311,0;2.6938,-1.3184,0;14.3066,-.503,0;13.3066,-.503,0;12.8066,.363,0;8.2962,-.5033,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3065,1.229,0;8.7963,-1.3693,0;18.3156,-1.3693,0;17.5604,-.0674,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5612,-3.5473,0;17.5665,-2.6686,0;16.0536,-.0649,0;16.066,-3.5416,0;.868,1.0079,0;.8677,-2.0037,0;13.8059,-2.2446,0;7.0494,-1.8035,0;7.0493,.7968,0;11.5598,-.9372,0;11.5596,1.6631,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
Duplicates	CHEMBL5196835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196835.sdf