CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192846_s0_t1 (2535292)

Formula C₃₅H₄₄N₇O₇

MW 674.78

InChIKey ZDFDJNNGLYJJKA-PQGWIPMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 14

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.27

logP 4.1404

PSA 168.82

MR 187.86

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.5581

PM7_Total_Energy_ev -8254.83513

PM7_Electronic_Energy_ev -82585.33011

PM7_Dipole_Debye 31.50577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev -5.411

PM7_COSMO_Area_square_ang 709.69

PM7_COSMO_Volue_cubic_ang 818.29

PM7_Electron_Affinity_ev 5.411

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 5.395

PM7_Global_Hardness_ev 2.6975

PM7_Global_Softness_ev 0.3707136237256719

PM7_Chemical_Potential_ev -8.1085

PM7_Electronigativity_ev 8.1085

PM7_Back_Donation_Energy_ev -0.674375

PM7_Electrophilicity_ev 12.186797451343837

OPENEYE_Name methyl 2-[1-[2-[10-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxydecyl-methyl-amino]ethyl]-2~{H}-triazol-1-ium-4-yl]pyridine-4-carboxylate

SMILES c1cc2c(c(c1)OCCCCCCCCCCN(C)CC[n+]3cc(n[nH]3)c4cc(ccn4)C(=O)OC)C(=O)N(C2=O)C5C(=O)NC(=O)CC5

Canonical_SMILES COC(=O)c1ccnc(c1)c1n[nH]n(c1)CCN(CCCCCCCCCCOc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C

InChI 1/C35H43N7O7/c1-40(19-20-41-23-27(38-39-41)26-22-24(16-17-36-26)35(47)48-2)18-9-7-5-3-4-6-8-10-21-49-29-13-11-12-25-31(29)34(46)42(33(25)45)28-14-15-30(43)37-32(28)44/h11-13,16-17,22-23,28H,3-10,14-15,18-21H2,1-2H3,(H,37,43,44)/p+1/fC35H44N7O7/h37,39H/q+1

InChI_3D 1S/C35H44N7O7/c1-40(19-20-41-23-27(38-39-41)26-22-24(16-17-36-26)35(47)48-2)18-9-7-5-3-4-6-8-10-21-49-29-13-11-12-25-31(29)34(46)42(33(25)45)28-14-15-30(43)37-32(28)44/h11-13,16-17,22-23,28H,3-10,14-15,18-21H2,1-2H3,(H,38,39)(H,37,43,44)/t28-/m0/s1

AuxInfo 1/5/N:22,23,24,25,26,27,28,29,30,31,1,2,3,20,19,4,6,33,34,32,35,5,7,10,8,13,12,21,11,16,9,17,14,15,18,37,40,36,38,42,39,41,45,46,43,44,47,49,48/F:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s2;d8;s4d5;d3s9;s7;s5s12;s8;s9;;;s10;s16;s19;s17s20;;;;s24;s24;s25;s26;s27;s28;s29;;s30;s32;s31;d12;s6d13;s36;d7s32s38;s16s17;s14s15s21;s22s33s34;d14;d15;d16;d17;d18;s11s35;s18s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s40;/rC:;.868,.5079,0;0,-1.0058,0;-10.9351,-14.9703,0;-9.3498,-14.2654,0;-11.3435,-14.0519,0;-9.4722,-11.5874,0;1.736,0,0;1.736,-1.0071,0;-9.9403,-15.0724,0;.868,-1.5037,0;-9.1677,-12.5399,0;-9.7582,-13.3469,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-9.534,-15.9862,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-9.5277,-7.4978,0;-8.1332,-17.0049,0;-4.3304,-5.5008,0;-3.4641,-5.0013,0;-5.1967,-6.0003,0;-2.5978,-4.5017,0;-6.063,-6.4998,0;-1.7315,-4.0022,0;-6.9293,-6.9993,0;-.8652,-3.5027,0;-8.6631,-9.9983,0;-7.7956,-7.4988,0;-8.6625,-8.9983,0;.0011,-3.0032,0;-8.1662,-12.542,0;-10.7572,-13.2355,0;-7.8524,-11.5908,0;-8.6636,-10.9983,0;6.7536,-.2023,0;3.2858,-.5036,0;-8.6619,-7.9983,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.1221,-16.7949,0;.8674,-2.5037,0;-8.5395,-16.0911,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;-11.2286,-15.3751,0;-8.8526,-14.3186,0;-11.8409,-14.0008,0;-9.9474,-11.4321,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-9.7779,-7.9307,0;-9.2774,-7.065,0;-9.9606,-7.2476,0;-7.6763,-16.8017,0;-8.59,-17.208,0;-7.93,-17.4617,0;-4.5802,-5.0676,0;-4.0807,-5.9339,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;-5.4465,-5.5671,0;-4.947,-6.4334,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-6.3128,-6.0666,0;-5.8133,-6.9329,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-6.6796,-7.4325,0;-7.1791,-6.5661,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-8.1631,-9.9986,0;-9.1631,-9.998,0;-7.5459,-7.932,0;-8.0454,-7.0657,0;-9.1625,-8.998,0;-8.1625,-8.9986,0;.2509,-3.4364,0;-.2486,-2.5701,0;-7.3763,-11.438,0;7.2238,-.3724,0;

Duplicates CHEMBL5192846_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192846_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192846_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192846_s0_t1.sdf

Formula	C₃₅H₄₄N₇O₇
MW	674.78
InChIKey	ZDFDJNNGLYJJKA-PQGWIPMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	14
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.27
logP	4.1404
PSA	168.82
MR	187.86
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.5581
PM7_Total_Energy_ev	-8254.83513
PM7_Electronic_Energy_ev	-82585.33011
PM7_Dipole_Debye	31.50577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	-5.411
PM7_COSMO_Area_square_ang	709.69
PM7_COSMO_Volue_cubic_ang	818.29
PM7_Electron_Affinity_ev	5.411
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	5.395
PM7_Global_Hardness_ev	2.6975
PM7_Global_Softness_ev	0.3707136237256719
PM7_Chemical_Potential_ev	-8.1085
PM7_Electronigativity_ev	8.1085
PM7_Back_Donation_Energy_ev	-0.674375
PM7_Electrophilicity_ev	12.186797451343837
OPENEYE_Name	methyl 2-[1-[2-[10-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxydecyl-methyl-amino]ethyl]-2~{H}-triazol-1-ium-4-yl]pyridine-4-carboxylate
SMILES	c1cc2c(c(c1)OCCCCCCCCCCN(C)CC[n+]3cc(n[nH]3)c4cc(ccn4)C(=O)OC)C(=O)N(C2=O)C5C(=O)NC(=O)CC5
Canonical_SMILES	COC(=O)c1ccnc(c1)c1n[nH]n(c1)CCN(CCCCCCCCCCOc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C
InChI	1/C35H43N7O7/c1-40(19-20-41-23-27(38-39-41)26-22-24(16-17-36-26)35(47)48-2)18-9-7-5-3-4-6-8-10-21-49-29-13-11-12-25-31(29)34(46)42(33(25)45)28-14-15-30(43)37-32(28)44/h11-13,16-17,22-23,28H,3-10,14-15,18-21H2,1-2H3,(H,37,43,44)/p+1/fC35H44N7O7/h37,39H/q+1
InChI_3D	1S/C35H44N7O7/c1-40(19-20-41-23-27(38-39-41)26-22-24(16-17-36-26)35(47)48-2)18-9-7-5-3-4-6-8-10-21-49-29-13-11-12-25-31(29)34(46)42(33(25)45)28-14-15-30(43)37-32(28)44/h11-13,16-17,22-23,28H,3-10,14-15,18-21H2,1-2H3,(H,38,39)(H,37,43,44)/t28-/m0/s1
AuxInfo	1/5/N:22,23,24,25,26,27,28,29,30,31,1,2,3,20,19,4,6,33,34,32,35,5,7,10,8,13,12,21,11,16,9,17,14,15,18,37,40,36,38,42,39,41,45,46,43,44,47,49,48/F:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s2;d8;s4d5;d3s9;s7;s5s12;s8;s9;;;s10;s16;s19;s17s20;;;;s24;s24;s25;s26;s27;s28;s29;;s30;s32;s31;d12;s6d13;s36;d7s32s38;s16s17;s14s15s21;s22s33s34;d14;d15;d16;d17;d18;s11s35;s18s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s40;/rC:;.868,.5079,0;0,-1.0058,0;-10.9351,-14.9703,0;-9.3498,-14.2654,0;-11.3435,-14.0519,0;-9.4722,-11.5874,0;1.736,0,0;1.736,-1.0071,0;-9.9403,-15.0724,0;.868,-1.5037,0;-9.1677,-12.5399,0;-9.7582,-13.3469,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-9.534,-15.9862,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-9.5277,-7.4978,0;-8.1332,-17.0049,0;-4.3304,-5.5008,0;-3.4641,-5.0013,0;-5.1967,-6.0003,0;-2.5978,-4.5017,0;-6.063,-6.4998,0;-1.7315,-4.0022,0;-6.9293,-6.9993,0;-.8652,-3.5027,0;-8.6631,-9.9983,0;-7.7956,-7.4988,0;-8.6625,-8.9983,0;.0011,-3.0032,0;-8.1662,-12.542,0;-10.7572,-13.2355,0;-7.8524,-11.5908,0;-8.6636,-10.9983,0;6.7536,-.2023,0;3.2858,-.5036,0;-8.6619,-7.9983,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.1221,-16.7949,0;.8674,-2.5037,0;-8.5395,-16.0911,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;-11.2286,-15.3751,0;-8.8526,-14.3186,0;-11.8409,-14.0008,0;-9.9474,-11.4321,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-9.7779,-7.9307,0;-9.2774,-7.065,0;-9.9606,-7.2476,0;-7.6763,-16.8017,0;-8.59,-17.208,0;-7.93,-17.4617,0;-4.5802,-5.0676,0;-4.0807,-5.9339,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;-5.4465,-5.5671,0;-4.947,-6.4334,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-6.3128,-6.0666,0;-5.8133,-6.9329,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-6.6796,-7.4325,0;-7.1791,-6.5661,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-8.1631,-9.9986,0;-9.1631,-9.998,0;-7.5459,-7.932,0;-8.0454,-7.0657,0;-9.1625,-8.998,0;-8.1625,-8.9986,0;.2509,-3.4364,0;-.2486,-2.5701,0;-7.3763,-11.438,0;7.2238,-.3724,0;
Duplicates	CHEMBL5192846_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192846_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192846_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192846_s0_t1.sdf