CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190706_m2_p7 (2532956)

Formula C₃₅H₄₅N₆O₃

MW 597.78

InChIKey YMZFGJRZGPCJEW-WHNFWAHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 4.8654

PSA 98.38

MR 183.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.28467

PM7_Total_Energy_ev -6901.58164

PM7_Electronic_Energy_ev -83187.56427

PM7_Dipole_Debye 21.38021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -3.005

PM7_COSMO_Area_square_ang 519.65

PM7_COSMO_Volue_cubic_ang 748.15

PM7_Electron_Affinity_ev 3.005

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -6.4555

PM7_Electronigativity_ev 6.4555

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 6.038759636284596

OPENEYE_Name (1~{S},3~{R})-1-[3-[2-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-2-ium-5-yl]-1,1-dimethyl-2-oxo-ethoxy]phenyl]-~{N}-cyclopropyl-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC(C(=O)N2CC3C[NH2+]CC3C2)(C)C)N4CCCC(C4)C(=O)N(C5CC5)Cc6ccc(cc6)c7cn[nH]c7

Canonical_SMILES O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1C[C@@H]2[C@H](C1)C[NH2+]C2)(C)C

InChI 1/C35H44N6O3/c1-35(2,34(43)40-22-28-16-36-17-29(28)23-40)44-32-7-3-6-31(15-32)39-14-4-5-26(21-39)33(42)41(30-12-13-30)20-24-8-10-25(11-9-24)27-18-37-38-19-27/h3,6-11,15,18-19,26,28-30,36H,4-5,12-14,16-17,20-23H2,1-2H3,(H,37,38)/p+1/fC35H45N6O3/h36-37H/q+1

InChI_3D 1S/C35H44N6O3/c1-35(2,34(43)40-22-28-16-36-17-29(28)23-40)44-32-7-3-6-31(15-32)39-14-4-5-26(21-39)33(42)41(30-12-13-30)20-24-8-10-25(11-9-24)27-18-37-38-19-27/h3,6-11,15,18-19,26,28-30,36H,4-5,12-14,16-17,20-23H2,1-2H3,(H,37,38)/p+1/t26-,28-,29+/m1/s1

AuxInfo 1/1/N:32,33,1,18,19,6,7,4,5,2,3,20,21,22,8,24,25,9,10,34,23,26,27,13,11,28,12,29,30,31,14,15,16,17,35,38,36,37,39,40,41,42,43,44/E:(1,2)(8,9)(10,11)(12,13)(16,17)(18,19)(22,23)(28,29)(37,38)/F:32,33,1,18,19,6,7,4,5,2,3,20,21,22,8,24,25,10,9,34,23,26,27,13,11,28,12,29,30,31,14,15,16,17,35,38,37,36,39,40,41,42,43,44/E:(1,2)(8,9)(10,11)(12,13)(16,17)(22,23)(28,29)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;s18;;;;;;s16s19s23;s24s26;s25s27s29;s20s21;;;s13;s17s32s33;d9;s10s36;s24s25;s14s22s23;s17s26s27;s16s31s34;d16;d17;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s37;s38;s38;/rC:-3.4097,4.1481,0;-11.3506,3.1462,0;-12.4492,4.4891,0;-10.5726,3.7827,0;-11.6711,5.1256,0;-3.9035,5.0178,0;-3.9211,3.2827,0;-5.4148,4.1653,0;-14.0264,3.1222,0;-13.0029,1.8696,0;-12.2849,3.5027,0;-13.059,2.8695,0;-10.7289,4.7756,0;-4.9035,5.0307,0;-4.9262,3.2869,0;-8.2455,5.6882,0;-4.8339,.0382,0;-5.3785,7.6464,0;-6.3785,7.655,0;-10.465,7.7822,0;-9.9545,8.6421,0;-4.886,6.7701,0;-6.3984,5.92,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-6.891,6.7962,0;-1.5501,-.4949,0;-1.54,.5051,0;-9.4632,7.769,0;-6.1962,.418,0;-4.4541,1.4005,0;-9.9549,5.4088,0;-5.3252,.9092,0;-14.5711,2.2831,0;-13.9357,1.505,0;;-5.3934,5.9025,0;-3.084,.0206,0;-9.1808,6.0419,0;-8.0842,4.7013,0;-5.3426,-.8227,0;-5.8164,1.7803,0;-2.9097,4.1438,0;-11.2707,2.6526,0;-12.9171,4.6653,0;-10.1054,3.6044,0;-11.7532,5.6188,0;-3.6492,5.4482,0;-3.6742,2.8479,0;-5.9148,4.1718,0;-14.2071,3.5884,0;-12.5822,1.5993,0;-5.4606,8.1396,0;-4.9069,7.8124,0;-6.8462,7.8319,0;-6.2865,8.1465,0;-10.9326,7.9591,0;-10.5581,7.291,0;-9.5678,8.9591,0;-10.3337,8.968,0;-4.4999,7.0878,0;-4.5054,6.4458,0;-6.3192,5.4263,0;-6.8705,5.7553,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-7.2696,7.1228,0;-1.9516,-.1969,0;-1.1367,.2095,0;-8.9914,7.9345,0;-5.9506,-.0175,0;-6.4418,.8535,0;-6.6317,.1724,0;-4.6998,1.836,0;-4.2085,.965,0;-4.0186,1.6461,0;-9.6383,5.0217,0;-10.2714,5.7958,0;-14.0627,1.0214,0;.3732,.3327,0;.3699,-.3364,0;

Duplicates CHEMBL5190706_m2_p7;CHEMBL5221889_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190706_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190706_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190706_m2_p7.sdf

Formula	C₃₅H₄₅N₆O₃
MW	597.78
InChIKey	YMZFGJRZGPCJEW-WHNFWAHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	4.8654
PSA	98.38
MR	183.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.28467
PM7_Total_Energy_ev	-6901.58164
PM7_Electronic_Energy_ev	-83187.56427
PM7_Dipole_Debye	21.38021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-3.005
PM7_COSMO_Area_square_ang	519.65
PM7_COSMO_Volue_cubic_ang	748.15
PM7_Electron_Affinity_ev	3.005
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-6.4555
PM7_Electronigativity_ev	6.4555
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	6.038759636284596
OPENEYE_Name	(1~{S},3~{R})-1-[3-[2-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-2-ium-5-yl]-1,1-dimethyl-2-oxo-ethoxy]phenyl]-~{N}-cyclopropyl-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC(C(=O)N2CC3C[NH2+]CC3C2)(C)C)N4CCCC(C4)C(=O)N(C5CC5)Cc6ccc(cc6)c7cn[nH]c7
Canonical_SMILES	O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1C[C@@H]2[C@H](C1)C[NH2+]C2)(C)C
InChI	1/C35H44N6O3/c1-35(2,34(43)40-22-28-16-36-17-29(28)23-40)44-32-7-3-6-31(15-32)39-14-4-5-26(21-39)33(42)41(30-12-13-30)20-24-8-10-25(11-9-24)27-18-37-38-19-27/h3,6-11,15,18-19,26,28-30,36H,4-5,12-14,16-17,20-23H2,1-2H3,(H,37,38)/p+1/fC35H45N6O3/h36-37H/q+1
InChI_3D	1S/C35H44N6O3/c1-35(2,34(43)40-22-28-16-36-17-29(28)23-40)44-32-7-3-6-31(15-32)39-14-4-5-26(21-39)33(42)41(30-12-13-30)20-24-8-10-25(11-9-24)27-18-37-38-19-27/h3,6-11,15,18-19,26,28-30,36H,4-5,12-14,16-17,20-23H2,1-2H3,(H,37,38)/p+1/t26-,28-,29+/m1/s1
AuxInfo	1/1/N:32,33,1,18,19,6,7,4,5,2,3,20,21,22,8,24,25,9,10,34,23,26,27,13,11,28,12,29,30,31,14,15,16,17,35,38,36,37,39,40,41,42,43,44/E:(1,2)(8,9)(10,11)(12,13)(16,17)(18,19)(22,23)(28,29)(37,38)/F:32,33,1,18,19,6,7,4,5,2,3,20,21,22,8,24,25,10,9,34,23,26,27,13,11,28,12,29,30,31,14,15,16,17,35,38,37,36,39,40,41,42,43,44/E:(1,2)(8,9)(10,11)(12,13)(16,17)(22,23)(28,29)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;s18;;;;;;s16s19s23;s24s26;s25s27s29;s20s21;;;s13;s17s32s33;d9;s10s36;s24s25;s14s22s23;s17s26s27;s16s31s34;d16;d17;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s37;s38;s38;/rC:-3.4097,4.1481,0;-11.3506,3.1462,0;-12.4492,4.4891,0;-10.5726,3.7827,0;-11.6711,5.1256,0;-3.9035,5.0178,0;-3.9211,3.2827,0;-5.4148,4.1653,0;-14.0264,3.1222,0;-13.0029,1.8696,0;-12.2849,3.5027,0;-13.059,2.8695,0;-10.7289,4.7756,0;-4.9035,5.0307,0;-4.9262,3.2869,0;-8.2455,5.6882,0;-4.8339,.0382,0;-5.3785,7.6464,0;-6.3785,7.655,0;-10.465,7.7822,0;-9.9545,8.6421,0;-4.886,6.7701,0;-6.3984,5.92,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-6.891,6.7962,0;-1.5501,-.4949,0;-1.54,.5051,0;-9.4632,7.769,0;-6.1962,.418,0;-4.4541,1.4005,0;-9.9549,5.4088,0;-5.3252,.9092,0;-14.5711,2.2831,0;-13.9357,1.505,0;;-5.3934,5.9025,0;-3.084,.0206,0;-9.1808,6.0419,0;-8.0842,4.7013,0;-5.3426,-.8227,0;-5.8164,1.7803,0;-2.9097,4.1438,0;-11.2707,2.6526,0;-12.9171,4.6653,0;-10.1054,3.6044,0;-11.7532,5.6188,0;-3.6492,5.4482,0;-3.6742,2.8479,0;-5.9148,4.1718,0;-14.2071,3.5884,0;-12.5822,1.5993,0;-5.4606,8.1396,0;-4.9069,7.8124,0;-6.8462,7.8319,0;-6.2865,8.1465,0;-10.9326,7.9591,0;-10.5581,7.291,0;-9.5678,8.9591,0;-10.3337,8.968,0;-4.4999,7.0878,0;-4.5054,6.4458,0;-6.3192,5.4263,0;-6.8705,5.7553,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-7.2696,7.1228,0;-1.9516,-.1969,0;-1.1367,.2095,0;-8.9914,7.9345,0;-5.9506,-.0175,0;-6.4418,.8535,0;-6.6317,.1724,0;-4.6998,1.836,0;-4.2085,.965,0;-4.0186,1.6461,0;-9.6383,5.0217,0;-10.2714,5.7958,0;-14.0627,1.0214,0;.3732,.3327,0;.3699,-.3364,0;
Duplicates	CHEMBL5190706_m2_p7;CHEMBL5221889_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190706_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190706_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190706_m2_p7.sdf