CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112378_p0_t1 (13567)

Formula C₃₈H₄₉N₄O₂

MW 593.83

InChIKey GCKSBSFXCIFECX-LVMPBWJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.98

logP 6.7147

PSA 78.17

MR 188.237

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.74786

PM7_Total_Energy_ev -6657.40139

PM7_Electronic_Energy_ev -77217.81952

PM7_Dipole_Debye 13.92899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev -3.272

PM7_COSMO_Area_square_ang 602.63

PM7_COSMO_Volue_cubic_ang 766.46

PM7_Electron_Affinity_ev 3.272

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -6.964

PM7_Electronigativity_ev 6.964

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 6.5678894907909

OPENEYE_Name [(2~{S})-2-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethylphenyl)-1~{H}-indol-3-yl]propyl]-[2-(3-methyl-1-oxo-4-pyridyl)ethyl]ammonium

SMILES c1cc2c(cc1C(C(=O)N3CC4CCC3CC4)(C)C)c(c([nH]2)c5cc(cc(c5)C)C)C(C)C[NH2+]CCc6ccn(=O)cc6C

Canonical_SMILES Cc1cc(C)cc(c1)c1[nH]c2c(c1[C@@H](C[NH2+]CCc1ccn(=O)cc1C)C)cc(cc2)C(C(=O)N1C[C@@H]2CC[C@H]1CC2)(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/p+1/fC38H49N4O2/h39H/q+1

InChI_3D 1S/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/p+1/t26-,28-,32+/m1/s1

AuxInfo 1/1/N:28,29,31,30,32,33,21,22,1,23,24,2,34,15,35,16,6,4,5,3,36,17,25,10,11,37,19,26,18,8,9,27,7,13,12,14,20,38,42,39,40,41,43,44/E:(1,2)(5,6)(7,8)(10,11)(18,19)(24,25)/F:m/E:m/CRV:41.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d3;s4d6;d5s6;s7;s2d7;s8d12;;d15;;s15;s17d18;;;;s21;s22;;s21s22s25;s23s24;s10;s11;s19;;;;s18;s34;;s12s31s36;s9s20s32s33;s13s14;s16d17;s20s25s27;s35s36;d20;d40;s1;s2;s3;s4;s5;s6;s15;s16;s17;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;s42;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;5.5371,-.3629,0;5.5396,1.3722,0;7.041,.5026,0;1.736,-.0012,0;5.0358,.5024,0;;6.5371,-.3672,0;6.5447,1.3768,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.848,-6.8313,0;3.1585,-7.7873,0;4.8087,-7.2513,0;3.5193,-6.0901,0;4.4981,-6.2953,0;-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;7.0347,-1.2346,0;7.046,2.2421,0;5.1662,-5.5512,0;4.1856,-1.6679,0;-1.3666,.3641,0;-.3641,-1.3666,0;3.2103,-5.1391,0;2.9014,-4.188,0;2.2834,-2.2858,0;3.2345,-1.9769,0;-.8653,-.5013,0;2.6938,1.3169,0;4.1405,-8.0022,0;-3.2474,-.1297,0;2.5924,-3.2369,0;-1.7292,-2.0025,0;4.4494,-8.9532,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.2865,-.7956,0;5.2889,1.8049,0;7.541,.5005,0;2.3591,-6.7266,0;2.8229,-8.1579,0;5.298,-7.3538,0;-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;7.4684,-.9859,0;6.601,-1.4834,0;7.2834,-1.6684,0;6.6133,2.4927,0;7.2966,2.6748,0;7.4786,1.9915,0;5.5382,-5.8852,0;4.7941,-5.2171,0;5.5002,-5.1791,0;4.0311,-1.1924,0;4.3401,-2.1434,0;4.6611,-1.5134,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;2.7348,-5.2935,0;3.6859,-4.9846,0;2.4258,-4.3425,0;3.3769,-4.0335,0;1.8079,-2.4403,0;2.1289,-1.8103,0;3.389,-2.4524,0;2.8483,1.7924,0;2.1169,-3.3914,0;3.0679,-3.0824,0;

Duplicates CHEMBL112378_p0_t1;CHEMBL112378_p7_t0;CHEMBL112378_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t1.sdf

Formula	C₃₈H₄₉N₄O₂
MW	593.83
InChIKey	GCKSBSFXCIFECX-LVMPBWJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.98
logP	6.7147
PSA	78.17
MR	188.237
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.74786
PM7_Total_Energy_ev	-6657.40139
PM7_Electronic_Energy_ev	-77217.81952
PM7_Dipole_Debye	13.92899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	-3.272
PM7_COSMO_Area_square_ang	602.63
PM7_COSMO_Volue_cubic_ang	766.46
PM7_Electron_Affinity_ev	3.272
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-6.964
PM7_Electronigativity_ev	6.964
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	6.5678894907909
OPENEYE_Name	[(2~{S})-2-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethylphenyl)-1~{H}-indol-3-yl]propyl]-[2-(3-methyl-1-oxo-4-pyridyl)ethyl]ammonium
SMILES	c1cc2c(cc1C(C(=O)N3CC4CCC3CC4)(C)C)c(c([nH]2)c5cc(cc(c5)C)C)C(C)C[NH2+]CCc6ccn(=O)cc6C
Canonical_SMILES	Cc1cc(C)cc(c1)c1[nH]c2c(c1[C@@H](C[NH2+]CCc1ccn(=O)cc1C)C)cc(cc2)C(C(=O)N1C[C@@H]2CC[C@H]1CC2)(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/p+1/fC38H49N4O2/h39H/q+1
InChI_3D	1S/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/p+1/t26-,28-,32+/m1/s1
AuxInfo	1/1/N:28,29,31,30,32,33,21,22,1,23,24,2,34,15,35,16,6,4,5,3,36,17,25,10,11,37,19,26,18,8,9,27,7,13,12,14,20,38,42,39,40,41,43,44/E:(1,2)(5,6)(7,8)(10,11)(18,19)(24,25)/F:m/E:m/CRV:41.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d3;s4d6;d5s6;s7;s2d7;s8d12;;d15;;s15;s17d18;;;;s21;s22;;s21s22s25;s23s24;s10;s11;s19;;;;s18;s34;;s12s31s36;s9s20s32s33;s13s14;s16d17;s20s25s27;s35s36;d20;d40;s1;s2;s3;s4;s5;s6;s15;s16;s17;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;s42;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;5.5371,-.3629,0;5.5396,1.3722,0;7.041,.5026,0;1.736,-.0012,0;5.0358,.5024,0;;6.5371,-.3672,0;6.5447,1.3768,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.848,-6.8313,0;3.1585,-7.7873,0;4.8087,-7.2513,0;3.5193,-6.0901,0;4.4981,-6.2953,0;-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;7.0347,-1.2346,0;7.046,2.2421,0;5.1662,-5.5512,0;4.1856,-1.6679,0;-1.3666,.3641,0;-.3641,-1.3666,0;3.2103,-5.1391,0;2.9014,-4.188,0;2.2834,-2.2858,0;3.2345,-1.9769,0;-.8653,-.5013,0;2.6938,1.3169,0;4.1405,-8.0022,0;-3.2474,-.1297,0;2.5924,-3.2369,0;-1.7292,-2.0025,0;4.4494,-8.9532,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.2865,-.7956,0;5.2889,1.8049,0;7.541,.5005,0;2.3591,-6.7266,0;2.8229,-8.1579,0;5.298,-7.3538,0;-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;7.4684,-.9859,0;6.601,-1.4834,0;7.2834,-1.6684,0;6.6133,2.4927,0;7.2966,2.6748,0;7.4786,1.9915,0;5.5382,-5.8852,0;4.7941,-5.2171,0;5.5002,-5.1791,0;4.0311,-1.1924,0;4.3401,-2.1434,0;4.6611,-1.5134,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;2.7348,-5.2935,0;3.6859,-4.9846,0;2.4258,-4.3425,0;3.3769,-4.0335,0;1.8079,-2.4403,0;2.1289,-1.8103,0;3.389,-2.4524,0;2.8483,1.7924,0;2.1169,-3.3914,0;3.0679,-3.0824,0;
Duplicates	CHEMBL112378_p0_t1;CHEMBL112378_p7_t0;CHEMBL112378_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112378_p0_t1.sdf