CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187087_p7 (2528975)

Formula C₃₁H₃₆N₃O₄

MW 514.64

InChIKey MVYJGYSDZWHDQV-RKQOXNGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 6.1504

PSA 78.33

MR 155.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.73593

PM7_Total_Energy_ev -6025.29914

PM7_Electronic_Energy_ev -59763.24463

PM7_Dipole_Debye 38.63842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 528.17

PM7_COSMO_Volue_cubic_ang 643.11

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -6.892

PM7_Electronigativity_ev 6.892

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 7.736101628664495

OPENEYE_Name ~{N}-[3-(methoxymethyl)-2-[[4-(piperidin-1-ium-4-ylmethoxy)phenoxy]methyl]phenyl]-1-methyl-indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2C)C(=O)Nc3cccc(c3COc4ccc(cc4)OCC5CC[NH2+]CC5)COC

Canonical_SMILES COCc1cccc(c1COc1ccc(cc1)OCC1CC[NH2+]CC1)NC(=O)c1cc2c(n1C)cccc2

InChI 1/C31H35N3O4/c1-34-29-9-4-3-6-23(29)18-30(34)31(35)33-28-8-5-7-24(20-36-2)27(28)21-38-26-12-10-25(11-13-26)37-19-22-14-16-32-17-15-22/h3-13,18,22,32H,14-17,19-21H2,1-2H3,(H,33,35)/p+1/fC31H36N3O4/h32-33H/q+1

InChI_3D 1S/C31H35N3O4/c1-34-29-9-4-3-6-23(29)18-30(34)31(35)33-28-8-5-7-24(20-36-2)27(28)21-38-26-12-10-25(11-13-26)37-19-22-14-16-32-17-15-22/h3-13,18,22,32H,14-17,19-21H2,1-2H3,(H,33,35)/p+1

AuxInfo 1/1/N:27,28,1,2,3,4,5,7,6,10,11,8,9,22,23,24,25,12,31,29,30,26,13,14,19,18,15,17,16,20,21,33,34,32,35,38,37,36/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;s9;;d4s12;s5;d14;d6s13;d7s15;s8d9;s10d11;d12;s20;;;s22;s23;s22s23;;;s14;s15;s26;s16s20s27;s24s25;s17s21;d21;s18s30;s19s31;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s33;/rC:;0,1.0058,0;7.2987,.504,0;.868,-.4978,0;7.7962,-.3635,0;.868,1.5138,0;6.2935,.5039,0;3.4309,-4.4888,0;3.4257,-2.7538,0;2.4257,-4.4918,0;2.4205,-2.7568,0;2.6938,-.3125,0;1.736,-.0012,0;7.2988,-1.231,0;6.2936,-1.2311,0;1.736,1.0058,0;5.7858,-.3636,0;3.9258,-3.6198,0;1.9154,-3.6258,0;3.2858,.5023,0;4.2858,.5024,0;-.6193,-7.0005,0;-1.2192,-5.3725,0;-1.5625,-7.3481,0;-2.1624,-5.7201,0;-.4524,-6.0145,0;3.0028,2.268,0;8.8027,-3.8268,0;7.8001,-2.0963,0;5.4232,-2.7492,0;.418,-4.4963,0;2.6938,1.3169,0;-2.3388,-6.7096,0;4.7858,-.3636,0;4.7857,1.3684,0;4.9258,-3.6167,0;.9154,-3.6288,0;8.3014,-2.9615,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5493,.9367,0;.8677,-.9978,0;8.2962,-.3634,0;.868,2.0138,0;6.0448,.9377,0;3.6828,-4.9206,0;3.675,-2.3204,0;2.1783,-4.9263,0;2.1704,-2.3238,0;2.8483,-.788,0;-.1193,-6.9976,0;-.5301,-7.4925,0;-1.4705,-4.9403,0;-.8368,-5.0504,0;-1.3099,-7.7796,0;-1.943,-7.6725,0;-2.6624,-5.7201,0;-2.2502,-5.2279,0;.0183,-6.1832,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.3701,-4.0775,0;9.2354,-3.5761,0;9.0534,-4.2594,0;7.3675,-2.3469,0;8.2327,-1.8456,0;4.9894,-2.5005,0;5.8569,-2.9979,0;-.0158,-4.2476,0;.8518,-4.745,0;-2.5863,-7.1441,0;4.5359,-.7967,0;-2.809,-6.5396,0;

Duplicates CHEMBL5187087_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187087_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187087_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187087_p7.sdf

Formula	C₃₁H₃₆N₃O₄
MW	514.64
InChIKey	MVYJGYSDZWHDQV-RKQOXNGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	6.1504
PSA	78.33
MR	155.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.73593
PM7_Total_Energy_ev	-6025.29914
PM7_Electronic_Energy_ev	-59763.24463
PM7_Dipole_Debye	38.63842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	528.17
PM7_COSMO_Volue_cubic_ang	643.11
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-6.892
PM7_Electronigativity_ev	6.892
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	7.736101628664495
OPENEYE_Name	~{N}-[3-(methoxymethyl)-2-[[4-(piperidin-1-ium-4-ylmethoxy)phenoxy]methyl]phenyl]-1-methyl-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2C)C(=O)Nc3cccc(c3COc4ccc(cc4)OCC5CC[NH2+]CC5)COC
Canonical_SMILES	COCc1cccc(c1COc1ccc(cc1)OCC1CC[NH2+]CC1)NC(=O)c1cc2c(n1C)cccc2
InChI	1/C31H35N3O4/c1-34-29-9-4-3-6-23(29)18-30(34)31(35)33-28-8-5-7-24(20-36-2)27(28)21-38-26-12-10-25(11-13-26)37-19-22-14-16-32-17-15-22/h3-13,18,22,32H,14-17,19-21H2,1-2H3,(H,33,35)/p+1/fC31H36N3O4/h32-33H/q+1
InChI_3D	1S/C31H35N3O4/c1-34-29-9-4-3-6-23(29)18-30(34)31(35)33-28-8-5-7-24(20-36-2)27(28)21-38-26-12-10-25(11-13-26)37-19-22-14-16-32-17-15-22/h3-13,18,22,32H,14-17,19-21H2,1-2H3,(H,33,35)/p+1
AuxInfo	1/1/N:27,28,1,2,3,4,5,7,6,10,11,8,9,22,23,24,25,12,31,29,30,26,13,14,19,18,15,17,16,20,21,33,34,32,35,38,37,36/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;s9;;d4s12;s5;d14;d6s13;d7s15;s8d9;s10d11;d12;s20;;;s22;s23;s22s23;;;s14;s15;s26;s16s20s27;s24s25;s17s21;d21;s18s30;s19s31;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s33;/rC:;0,1.0058,0;7.2987,.504,0;.868,-.4978,0;7.7962,-.3635,0;.868,1.5138,0;6.2935,.5039,0;3.4309,-4.4888,0;3.4257,-2.7538,0;2.4257,-4.4918,0;2.4205,-2.7568,0;2.6938,-.3125,0;1.736,-.0012,0;7.2988,-1.231,0;6.2936,-1.2311,0;1.736,1.0058,0;5.7858,-.3636,0;3.9258,-3.6198,0;1.9154,-3.6258,0;3.2858,.5023,0;4.2858,.5024,0;-.6193,-7.0005,0;-1.2192,-5.3725,0;-1.5625,-7.3481,0;-2.1624,-5.7201,0;-.4524,-6.0145,0;3.0028,2.268,0;8.8027,-3.8268,0;7.8001,-2.0963,0;5.4232,-2.7492,0;.418,-4.4963,0;2.6938,1.3169,0;-2.3388,-6.7096,0;4.7858,-.3636,0;4.7857,1.3684,0;4.9258,-3.6167,0;.9154,-3.6288,0;8.3014,-2.9615,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5493,.9367,0;.8677,-.9978,0;8.2962,-.3634,0;.868,2.0138,0;6.0448,.9377,0;3.6828,-4.9206,0;3.675,-2.3204,0;2.1783,-4.9263,0;2.1704,-2.3238,0;2.8483,-.788,0;-.1193,-6.9976,0;-.5301,-7.4925,0;-1.4705,-4.9403,0;-.8368,-5.0504,0;-1.3099,-7.7796,0;-1.943,-7.6725,0;-2.6624,-5.7201,0;-2.2502,-5.2279,0;.0183,-6.1832,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.3701,-4.0775,0;9.2354,-3.5761,0;9.0534,-4.2594,0;7.3675,-2.3469,0;8.2327,-1.8456,0;4.9894,-2.5005,0;5.8569,-2.9979,0;-.0158,-4.2476,0;.8518,-4.745,0;-2.5863,-7.1441,0;4.5359,-.7967,0;-2.809,-6.5396,0;
Duplicates	CHEMBL5187087_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187087_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187087_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187087_p7.sdf