CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112378_p0_t0 (13566)

Formula C₃₈H₄₈N₄O₂

MW 592.82

InChIKey GCKSBSFXCIFECX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 7.8274

PSA 71.6

MR 190.633

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.01545

PM7_Total_Energy_ev -6650.22851

PM7_Electronic_Energy_ev -78108.14697

PM7_Dipole_Debye 8.83556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 590.05

PM7_COSMO_Volue_cubic_ang 785.27

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.554770787175811

OPENEYE_Name 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1~{S})-1-methyl-2-[2-(3-methyl-1-oxido-pyridin-1-ium-4-yl)ethylamino]ethyl]-1~{H}-indol-5-yl]-2-methyl-propan-1-one

SMILES c1cc2c(cc1C(C(=O)N3CC4CCC3CC4)(C)C)c(c([nH]2)c5cc(cc(c5)C)C)C(C)CNCCc6cc[n+](cc6C)[O-]

Canonical_SMILES ON1CCC(C(C1)C)CCNC[C@H](c1c([nH]c2c1cc(cc2)C(C(=O)N1C[C@@H]2CC[C@H]1CC2)(C)C)c1cc(C)cc(c1)C)C

InChI 1/C38H48N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)21-39-15-13-29-14-16-41(44)22-27(29)4)33-20-31(9-12-34(33)40-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12,14,16-20,22,26,28,32,39-40H,7-8,10-11,13,15,21,23H2,1-6H3

InChI_3D 1S/C38H54N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)21-39-15-13-29-14-16-41(44)22-27(29)4)33-20-31(9-12-34(33)40-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12,17-20,26-29,32,39-40,44H,7-8,10-11,13-16,21-23H2,1-6H3/t26-,27?,28-,29?,32+/m1/s1

AuxInfo 1/0/N:28,29,31,30,32,33,21,22,1,23,24,2,34,3,35,8,7,5,6,4,36,9,25,14,15,37,16,26,13,11,12,27,10,18,17,19,20,38,42,39,40,41,44,43/E:(1,2)(5,6)(7,8)(10,11)(18,19)(24,25)/CRV:41.5/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;s4;d5s6;s1d4;s3;s5d7;d6s7;s9d13;s10;s2d10;s11d17;;;;s21;s22;;s21s22s25;s23s24;s14;s15;s16;;;;s13;s34;;s17s31s36;s12s20s32s33;s18s19;s8d9;s20s25s27;s35s36;s40;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;s42;/rC:0,1.0058,0;.868,1.5138,0;-.2435,-5.8354,0;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;-.4526,-6.8187,0;1.2445,-7.1795,0;1.736,-.0012,0;4.2858,.5024,0;;.7085,-5.5292,0;5.7871,-.3672,0;5.7947,1.3767,0;1.4536,-6.1963,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-1.7306,-1.0025,0;-5.5445,.6183,0;-4.0708,-1.3037,0;-4.431,1.472,0;-2.9573,-.45,0;-4.3781,-.9611,0;-5.3588,-.7653,0;-3.1317,.9423,0;6.2847,-1.2347,0;6.296,2.242,0;2.4042,-5.8859,0;3.5435,-2.9279,0;-1.3666,.3641,0;-.3641,-1.3666,0;.9164,-4.5511,0;1.1244,-3.573,0;2.2834,-2.2858,0;3.2345,-1.9769,0;-.8653,-.5013,0;2.6938,1.3169,0;.2904,-7.4957,0;-3.2474,-.1297,0;1.3324,-2.5948,0;.0824,-8.4738,0;-1.7292,-2.0025,0;-.4337,1.2545,0;.868,2.0138,0;-.6146,-5.5003,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;-.9285,-6.9718,0;1.6171,-7.513,0;-6.0211,.4672,0;-5.7756,1.0617,0;-3.7026,-1.642,0;-4.3404,-1.7248,0;-4.8002,1.8093,0;-4.1639,1.8947,0;-2.4798,-.3017,0;-2.7275,-.8941,0;-3.9926,-1.2795,0;-4.5927,-1.4127,0;-5.7556,-1.0695,0;-2.7349,1.2465,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;5.8633,2.4926,0;6.5466,2.6747,0;6.7286,1.9914,0;2.5594,-6.3612,0;2.249,-5.4106,0;2.8795,-5.7307,0;4.019,-2.7735,0;3.0679,-3.0824,0;3.698,-3.4035,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;.4274,-4.4471,0;1.4055,-4.6551,0;1.6135,-3.6769,0;.6353,-3.469,0;2.1289,-1.8103,0;2.4379,-2.7614,0;3.71,-1.8224,0;2.8483,1.7924,0;.9608,-2.2602,0;

Duplicates CHEMBL112378_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t0.sdf

Formula	C₃₈H₄₈N₄O₂
MW	592.82
InChIKey	GCKSBSFXCIFECX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	7.8274
PSA	71.6
MR	190.633
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.01545
PM7_Total_Energy_ev	-6650.22851
PM7_Electronic_Energy_ev	-78108.14697
PM7_Dipole_Debye	8.83556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	590.05
PM7_COSMO_Volue_cubic_ang	785.27
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.554770787175811
OPENEYE_Name	1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1~{S})-1-methyl-2-[2-(3-methyl-1-oxido-pyridin-1-ium-4-yl)ethylamino]ethyl]-1~{H}-indol-5-yl]-2-methyl-propan-1-one
SMILES	c1cc2c(cc1C(C(=O)N3CC4CCC3CC4)(C)C)c(c([nH]2)c5cc(cc(c5)C)C)C(C)CNCCc6cc[n+](cc6C)[O-]
Canonical_SMILES	ON1CCC(C(C1)C)CCNC[C@H](c1c([nH]c2c1cc(cc2)C(C(=O)N1C[C@@H]2CC[C@H]1CC2)(C)C)c1cc(C)cc(c1)C)C
InChI	1/C38H48N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)21-39-15-13-29-14-16-41(44)22-27(29)4)33-20-31(9-12-34(33)40-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12,14,16-20,22,26,28,32,39-40H,7-8,10-11,13,15,21,23H2,1-6H3
InChI_3D	1S/C38H54N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)21-39-15-13-29-14-16-41(44)22-27(29)4)33-20-31(9-12-34(33)40-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12,17-20,26-29,32,39-40,44H,7-8,10-11,13-16,21-23H2,1-6H3/t26-,27?,28-,29?,32+/m1/s1
AuxInfo	1/0/N:28,29,31,30,32,33,21,22,1,23,24,2,34,3,35,8,7,5,6,4,36,9,25,14,15,37,16,26,13,11,12,27,10,18,17,19,20,38,42,39,40,41,44,43/E:(1,2)(5,6)(7,8)(10,11)(18,19)(24,25)/CRV:41.5/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;s4;d5s6;s1d4;s3;s5d7;d6s7;s9d13;s10;s2d10;s11d17;;;;s21;s22;;s21s22s25;s23s24;s14;s15;s16;;;;s13;s34;;s17s31s36;s12s20s32s33;s18s19;s8d9;s20s25s27;s35s36;s40;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;s42;/rC:0,1.0058,0;.868,1.5138,0;-.2435,-5.8354,0;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;-.4526,-6.8187,0;1.2445,-7.1795,0;1.736,-.0012,0;4.2858,.5024,0;;.7085,-5.5292,0;5.7871,-.3672,0;5.7947,1.3767,0;1.4536,-6.1963,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-1.7306,-1.0025,0;-5.5445,.6183,0;-4.0708,-1.3037,0;-4.431,1.472,0;-2.9573,-.45,0;-4.3781,-.9611,0;-5.3588,-.7653,0;-3.1317,.9423,0;6.2847,-1.2347,0;6.296,2.242,0;2.4042,-5.8859,0;3.5435,-2.9279,0;-1.3666,.3641,0;-.3641,-1.3666,0;.9164,-4.5511,0;1.1244,-3.573,0;2.2834,-2.2858,0;3.2345,-1.9769,0;-.8653,-.5013,0;2.6938,1.3169,0;.2904,-7.4957,0;-3.2474,-.1297,0;1.3324,-2.5948,0;.0824,-8.4738,0;-1.7292,-2.0025,0;-.4337,1.2545,0;.868,2.0138,0;-.6146,-5.5003,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;-.9285,-6.9718,0;1.6171,-7.513,0;-6.0211,.4672,0;-5.7756,1.0617,0;-3.7026,-1.642,0;-4.3404,-1.7248,0;-4.8002,1.8093,0;-4.1639,1.8947,0;-2.4798,-.3017,0;-2.7275,-.8941,0;-3.9926,-1.2795,0;-4.5927,-1.4127,0;-5.7556,-1.0695,0;-2.7349,1.2465,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;5.8633,2.4926,0;6.5466,2.6747,0;6.7286,1.9914,0;2.5594,-6.3612,0;2.249,-5.4106,0;2.8795,-5.7307,0;4.019,-2.7735,0;3.0679,-3.0824,0;3.698,-3.4035,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;.4274,-4.4471,0;1.4055,-4.6551,0;1.6135,-3.6769,0;.6353,-3.469,0;2.1289,-1.8103,0;2.4379,-2.7614,0;3.71,-1.8224,0;2.8483,1.7924,0;.9608,-2.2602,0;
Duplicates	CHEMBL112378_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t0.sdf