CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112400_p0_t1 (13594)

Formula C₃₇H₄₇N₄O₂

MW 579.8

InChIKey WZUOLVKXEZUZND-FZZIMOTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.69

logP 6.4063

PSA 78.17

MR 183.271

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.5513

PM7_Total_Energy_ev -6507.26895

PM7_Electronic_Energy_ev -74085.85809

PM7_Dipole_Debye 13.86483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev -3.331

PM7_COSMO_Area_square_ang 592.11

PM7_COSMO_Volue_cubic_ang 750.45

PM7_Electron_Affinity_ev 3.331

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -7.0005

PM7_Electronigativity_ev 7.0005

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 6.677612787845756

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-(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)cc6

Canonical_SMILES Cc1cc(C)cc(c1)c1[nH]c2c(c1[C@@H](C[NH2+]CCc1ccn(=O)cc1)C)cc(cc2)C(C(=O)N1C[C@@H]2CC[C@H]1CC2)(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/p+1/fC37H47N4O2/h38H/q+1

InChI_3D 1S/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/p+1/t26-,28-,31+/m1/s1

AuxInfo 1/1/N:28,29,30,31,32,21,22,1,23,24,2,33,15,16,34,17,18,6,4,5,3,35,25,10,11,36,19,26,8,9,27,7,13,12,14,20,37,41,38,39,40,42,43/E:(1,2)(4,5)(6,7)(9,10)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/CRV:40.5/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d3;s4d6;d5s6;s7;s2d7;s8d12;;;d15;s16;s15d16;;;;s21;s22;;s21s22s25;s23s24;s10;s11;;;;s19;s33;;s12s30s35;s9s20s31s32;s13s14;s17d18;s20s25s27;s34s35;d20;d39;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;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;s41;/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;4.7501,-6.2134,0;6.4002,-5.6773,0;5.0607,-7.1694,0;6.7108,-6.6333,0;5.4215,-5.4722,0;-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;2.2834,-2.2858,0;-1.3666,.3641,0;-.3641,-1.3666,0;5.1125,-4.5211,0;4.8035,-3.57,0;4.1856,-1.6679,0;3.2345,-1.9769,0;-.8653,-.5013,0;2.6938,1.3169,0;6.0426,-7.3842,0;-3.2474,-.1297,0;4.4945,-2.619,0;-1.7292,-2.0025,0;6.3516,-8.3353,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.2865,-.7956,0;5.2889,1.8049,0;7.541,.5005,0;4.2612,-6.1087,0;6.7343,-5.3053,0;4.725,-7.54,0;7.2002,-6.7359,0;-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;2.1289,-1.8103,0;2.4379,-2.7614,0;1.8079,-2.4403,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;5.588,-4.3666,0;4.6369,-4.6756,0;5.279,-3.4156,0;4.328,-3.7245,0;4.6611,-1.5134,0;4.0311,-1.1924,0;3.389,-2.4524,0;2.8483,1.7924,0;4.9701,-2.4645,0;4.019,-2.7735,0;

Duplicates CHEMBL112400_p0_t1;CHEMBL112400_p7_t0;CHEMBL112400_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t1.sdf

Formula	C₃₇H₄₇N₄O₂
MW	579.8
InChIKey	WZUOLVKXEZUZND-FZZIMOTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.69
logP	6.4063
PSA	78.17
MR	183.271
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.5513
PM7_Total_Energy_ev	-6507.26895
PM7_Electronic_Energy_ev	-74085.85809
PM7_Dipole_Debye	13.86483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	-3.331
PM7_COSMO_Area_square_ang	592.11
PM7_COSMO_Volue_cubic_ang	750.45
PM7_Electron_Affinity_ev	3.331
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-7.0005
PM7_Electronigativity_ev	7.0005
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	6.677612787845756
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-(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)cc6
Canonical_SMILES	Cc1cc(C)cc(c1)c1[nH]c2c(c1[C@@H](C[NH2+]CCc1ccn(=O)cc1)C)cc(cc2)C(C(=O)N1C[C@@H]2CC[C@H]1CC2)(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/p+1/fC37H47N4O2/h38H/q+1
InChI_3D	1S/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/p+1/t26-,28-,31+/m1/s1
AuxInfo	1/1/N:28,29,30,31,32,21,22,1,23,24,2,33,15,16,34,17,18,6,4,5,3,35,25,10,11,36,19,26,8,9,27,7,13,12,14,20,37,41,38,39,40,42,43/E:(1,2)(4,5)(6,7)(9,10)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/CRV:40.5/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d3;s4d6;d5s6;s7;s2d7;s8d12;;;d15;s16;s15d16;;;;s21;s22;;s21s22s25;s23s24;s10;s11;;;;s19;s33;;s12s30s35;s9s20s31s32;s13s14;s17d18;s20s25s27;s34s35;d20;d39;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;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;s41;/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;4.7501,-6.2134,0;6.4002,-5.6773,0;5.0607,-7.1694,0;6.7108,-6.6333,0;5.4215,-5.4722,0;-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;2.2834,-2.2858,0;-1.3666,.3641,0;-.3641,-1.3666,0;5.1125,-4.5211,0;4.8035,-3.57,0;4.1856,-1.6679,0;3.2345,-1.9769,0;-.8653,-.5013,0;2.6938,1.3169,0;6.0426,-7.3842,0;-3.2474,-.1297,0;4.4945,-2.619,0;-1.7292,-2.0025,0;6.3516,-8.3353,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.2865,-.7956,0;5.2889,1.8049,0;7.541,.5005,0;4.2612,-6.1087,0;6.7343,-5.3053,0;4.725,-7.54,0;7.2002,-6.7359,0;-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;2.1289,-1.8103,0;2.4379,-2.7614,0;1.8079,-2.4403,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;5.588,-4.3666,0;4.6369,-4.6756,0;5.279,-3.4156,0;4.328,-3.7245,0;4.6611,-1.5134,0;4.0311,-1.1924,0;3.389,-2.4524,0;2.8483,1.7924,0;4.9701,-2.4645,0;4.019,-2.7735,0;
Duplicates	CHEMBL112400_p0_t1;CHEMBL112400_p7_t0;CHEMBL112400_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112400_p0_t1.sdf