CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112400_p0_t0 (13593)

Formula C₃₇H₄₆N₄O₂

MW 578.8

InChIKey WZUOLVKXEZUZND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 95

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 7.42

logP 7.5814

PSA 71.6

MR 185.826

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.58517

PM7_Total_Energy_ev -6500.10664

PM7_Electronic_Energy_ev -74927.5436

PM7_Dipole_Debye 8.08964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 576.19

PM7_COSMO_Volue_cubic_ang 764.7

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.684242240350179

OPENEYE_Name 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1~{S})-1-methyl-2-[2-(1-oxidopyridin-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+](cc6)[O-]

Canonical_SMILES ON1CCC(CC1)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/C37H46N4O2/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-38-15-12-27-13-16-40(43)17-14-27)32-21-30(8-11-33(32)39-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11,13-14,16-21,26,28,31,38-39H,6-7,9-10,12,15,22-23H2,1-5H3

InChI_3D 1S/C37H52N4O2/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-38-15-12-27-13-16-40(43)17-14-27)32-21-30(8-11-33(32)39-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11,18-21,26-28,31,38-39,43H,6-7,9-10,12-17,22-23H2,1-5H3/t26-,28-,31+/m1/s1

AuxInfo 1/0/N:28,29,30,31,32,21,22,1,23,24,2,33,3,4,34,9,10,8,6,7,5,35,25,15,16,36,14,26,12,13,27,11,18,17,19,20,37,41,38,39,40,43,42/E:(1,2)(4,5)(6,7)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:40.5/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;s4;s5;d6s7;s1d5;s3d4;s6d8;d7s8;s11;s2d11;s12d17;;;;s21;s22;;s21s22s25;s23s24;s15;s16;;;;s14;s33;;s17s30s35;s13s20s31s32;s18s19;s9d10;s20s25s27;s34s35;s39;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s34;s34;s35;s35;s36;s38;s41;/rC:0,1.0058,0;.868,1.5138,0;6.8613,-4.7416,0;7.2222,-3.0445,0;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;7.8446,-4.9506,0;8.2054,-3.2536,0;1.736,-.0012,0;4.2858,.5024,0;;6.5551,-3.7896,0;5.7871,-.3672,0;5.7947,1.3767,0;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;2.0517,-1.5725,0;-1.3666,.3641,0;-.3641,-1.3666,0;5.577,-3.5816,0;4.5988,-3.3737,0;3.3117,-2.2146,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6938,1.3169,0;8.5216,-4.2077,0;-3.2474,-.1297,0;3.6207,-3.1657,0;9.4997,-4.4156,0;-1.7292,-2.0025,0;-.4337,1.2545,0;.868,2.0138,0;6.5262,-5.1127,0;7.067,-2.5692,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;7.9976,-5.4266,0;8.5389,-2.881,0;-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;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;5.681,-3.0926,0;5.473,-4.0707,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates CHEMBL112400_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t0.sdf

Formula	C₃₇H₄₆N₄O₂
MW	578.8
InChIKey	WZUOLVKXEZUZND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	95
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	7.42
logP	7.5814
PSA	71.6
MR	185.826
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.58517
PM7_Total_Energy_ev	-6500.10664
PM7_Electronic_Energy_ev	-74927.5436
PM7_Dipole_Debye	8.08964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	576.19
PM7_COSMO_Volue_cubic_ang	764.7
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.684242240350179
OPENEYE_Name	1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1~{S})-1-methyl-2-[2-(1-oxidopyridin-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+](cc6)[O-]
Canonical_SMILES	ON1CCC(CC1)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/C37H46N4O2/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-38-15-12-27-13-16-40(43)17-14-27)32-21-30(8-11-33(32)39-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11,13-14,16-21,26,28,31,38-39H,6-7,9-10,12,15,22-23H2,1-5H3
InChI_3D	1S/C37H52N4O2/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-38-15-12-27-13-16-40(43)17-14-27)32-21-30(8-11-33(32)39-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11,18-21,26-28,31,38-39,43H,6-7,9-10,12-17,22-23H2,1-5H3/t26-,28-,31+/m1/s1
AuxInfo	1/0/N:28,29,30,31,32,21,22,1,23,24,2,33,3,4,34,9,10,8,6,7,5,35,25,15,16,36,14,26,12,13,27,11,18,17,19,20,37,41,38,39,40,43,42/E:(1,2)(4,5)(6,7)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:40.5/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;s4;s5;d6s7;s1d5;s3d4;s6d8;d7s8;s11;s2d11;s12d17;;;;s21;s22;;s21s22s25;s23s24;s15;s16;;;;s14;s33;;s17s30s35;s13s20s31s32;s18s19;s9d10;s20s25s27;s34s35;s39;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s34;s34;s35;s35;s36;s38;s41;/rC:0,1.0058,0;.868,1.5138,0;6.8613,-4.7416,0;7.2222,-3.0445,0;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;7.8446,-4.9506,0;8.2054,-3.2536,0;1.736,-.0012,0;4.2858,.5024,0;;6.5551,-3.7896,0;5.7871,-.3672,0;5.7947,1.3767,0;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;2.0517,-1.5725,0;-1.3666,.3641,0;-.3641,-1.3666,0;5.577,-3.5816,0;4.5988,-3.3737,0;3.3117,-2.2146,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6938,1.3169,0;8.5216,-4.2077,0;-3.2474,-.1297,0;3.6207,-3.1657,0;9.4997,-4.4156,0;-1.7292,-2.0025,0;-.4337,1.2545,0;.868,2.0138,0;6.5262,-5.1127,0;7.067,-2.5692,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;7.9976,-5.4266,0;8.5389,-2.881,0;-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;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;5.681,-3.0926,0;5.473,-4.0707,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	CHEMBL112400_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t0.sdf