CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188983_p0_t1 (2531001)

Formula C₃₅H₅₆N₃O

MW 534.85

InChIKey HKGOIYLOINYCRP-OUXNSDKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 6.5758

PSA 54.52

MR 163.857

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.62719

PM7_Total_Energy_ev -5903.02209

PM7_Electronic_Energy_ev -74051.72426

PM7_Dipole_Debye 20.58811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev -3.037

PM7_COSMO_Area_square_ang 515.52

PM7_COSMO_Volue_cubic_ang 714.25

PM7_Electron_Affinity_ev 3.037

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -6.8855

PM7_Electronigativity_ev 6.8855

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 6.159557002728335

OPENEYE_Name [(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4(8),5-dien-17-yl]-[[(2~{S})-tetrahydrofuran-2-yl]methyl]ammonium

SMILES c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CC7CCCO7)C)C)(C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2cn[nH]c2C1(C)C)[NH2+]C[C@@H]1CCCO1

InChI 1/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/p+1/fC35H56N3O/h36,38H/q+1

InChI_3D 1S/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/p+1/t24-,25-,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:4,29,30,31,32,33,34,7,12,9,10,8,11,13,15,14,16,17,6,1,35,5,2,23,18,19,20,21,22,3,24,25,26,27,28,38,36,37,39/E:(3,4)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;s2;;;;s9;;s7;s11;;s8;s14;s7;s5s8;s9;s11;s10;s18s19;s12;s3s20;s6s20s21;s14s19;s13s21s26;s15s16s22;s5;s24;s24;s25;s26;s27;s23;d1;s3s36;s28s35;s17s23;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s37;s38;s38;/rC:7.3463,-5.9375,0;6.5379,-5.3488,0;5.7283,-5.9357,0;7.0908,2.7962,0;7.1942,1.8016,0;6.4344,-4.3542,0;;5.2783,1.641,0;6.124,-1.3703,0;6.2275,-2.3649,0;3.7986,-4.1257,0;1.0015,0,0;3.6951,-3.1311,0;3.4882,-1.1418,0;4.2999,1.4342,0;3.3847,-.1472,0;-.3065,.9518,0;5.7774,.7745,0;5.2109,-.9626,0;4.7117,-4.5334,0;5.4178,-2.9518,0;5.1074,.0321,0;1.3133,.9518,0;4.8151,-5.528,0;5.5213,-3.9465,0;4.4013,-1.5495,0;4.5047,-2.5441,0;4.1943,.4398,0;8.1073,1.3939,0;4.39,-7.2256,0;3.0695,-5.4041,0;5.6248,-4.9411,0;4.2978,-.5549,0;5.3144,-1.9572,0;1.8142,1.8173,0;7.0363,-6.8882,0;6.0363,-6.8871,0;2.6797,1.3164,0;.5008,1.5426,0;7.822,-5.7835,0;6.6342,3.0001,0;7.4956,3.0897,0;6.5559,-3.8692,0;6.9332,-4.3896,0;.0518,-.4973,0;-.4893,-.1031,0;5.1243,2.1167,0;5.7353,1.8439,0;6.2455,-.8853,0;6.6228,-1.4057,0;6.7083,-2.2276,0;6.4462,-2.8146,0;3.6771,-4.6107,0;3.2998,-4.0903,0;1.4904,-.1047,0;.9488,-.4972,0;3.2143,-3.2684,0;3.4764,-2.6814,0;3.3667,-1.6268,0;2.9894,-1.1064,0;3.7999,1.4347,0;4.2482,1.9315,0;2.9039,-.2845,0;3.166,.3025,0;-.7634,.7487,0;-.5571,1.3845,0;6.1115,.4026,0;5.6157,-.6691,0;4.6599,-4.0361,0;5.013,-3.2453,0;5.004,.5212,0;1.7697,.7476,0;7.9035,.9373,0;8.3112,1.8504,0;8.5639,1.19,0;4.875,-7.3471,0;3.9049,-7.1041,0;4.2685,-7.7106,0;3.0341,-5.9028,0;3.1049,-4.9054,0;2.5708,-5.3687,0;5.1275,-4.9928,0;6.1221,-4.8894,0;5.6765,-5.4384,0;4.7951,-.5031,0;3.8005,-.6066,0;4.2461,-.0576,0;5.0209,-1.5524,0;5.6078,-2.362,0;5.7192,-1.6638,0;2.0647,2.25,0;1.3815,2.0678,0;5.7419,-7.2913,0;2.4293,.8836,0;2.9302,1.7491,0;

Duplicates CHEMBL5188983_p0_t1;CHEMBL5188983_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t1.sdf

Formula	C₃₅H₅₆N₃O
MW	534.85
InChIKey	HKGOIYLOINYCRP-OUXNSDKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	6.5758
PSA	54.52
MR	163.857
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.62719
PM7_Total_Energy_ev	-5903.02209
PM7_Electronic_Energy_ev	-74051.72426
PM7_Dipole_Debye	20.58811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	-3.037
PM7_COSMO_Area_square_ang	515.52
PM7_COSMO_Volue_cubic_ang	714.25
PM7_Electron_Affinity_ev	3.037
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-6.8855
PM7_Electronigativity_ev	6.8855
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	6.159557002728335
OPENEYE_Name	[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4(8),5-dien-17-yl]-[[(2~{S})-tetrahydrofuran-2-yl]methyl]ammonium
SMILES	c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CC7CCCO7)C)C)(C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2cn[nH]c2C1(C)C)[NH2+]C[C@@H]1CCCO1
InChI	1/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/p+1/fC35H56N3O/h36,38H/q+1
InChI_3D	1S/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/p+1/t24-,25-,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:4,29,30,31,32,33,34,7,12,9,10,8,11,13,15,14,16,17,6,1,35,5,2,23,18,19,20,21,22,3,24,25,26,27,28,38,36,37,39/E:(3,4)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;s2;;;;s9;;s7;s11;;s8;s14;s7;s5s8;s9;s11;s10;s18s19;s12;s3s20;s6s20s21;s14s19;s13s21s26;s15s16s22;s5;s24;s24;s25;s26;s27;s23;d1;s3s36;s28s35;s17s23;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s37;s38;s38;/rC:7.3463,-5.9375,0;6.5379,-5.3488,0;5.7283,-5.9357,0;7.0908,2.7962,0;7.1942,1.8016,0;6.4344,-4.3542,0;;5.2783,1.641,0;6.124,-1.3703,0;6.2275,-2.3649,0;3.7986,-4.1257,0;1.0015,0,0;3.6951,-3.1311,0;3.4882,-1.1418,0;4.2999,1.4342,0;3.3847,-.1472,0;-.3065,.9518,0;5.7774,.7745,0;5.2109,-.9626,0;4.7117,-4.5334,0;5.4178,-2.9518,0;5.1074,.0321,0;1.3133,.9518,0;4.8151,-5.528,0;5.5213,-3.9465,0;4.4013,-1.5495,0;4.5047,-2.5441,0;4.1943,.4398,0;8.1073,1.3939,0;4.39,-7.2256,0;3.0695,-5.4041,0;5.6248,-4.9411,0;4.2978,-.5549,0;5.3144,-1.9572,0;1.8142,1.8173,0;7.0363,-6.8882,0;6.0363,-6.8871,0;2.6797,1.3164,0;.5008,1.5426,0;7.822,-5.7835,0;6.6342,3.0001,0;7.4956,3.0897,0;6.5559,-3.8692,0;6.9332,-4.3896,0;.0518,-.4973,0;-.4893,-.1031,0;5.1243,2.1167,0;5.7353,1.8439,0;6.2455,-.8853,0;6.6228,-1.4057,0;6.7083,-2.2276,0;6.4462,-2.8146,0;3.6771,-4.6107,0;3.2998,-4.0903,0;1.4904,-.1047,0;.9488,-.4972,0;3.2143,-3.2684,0;3.4764,-2.6814,0;3.3667,-1.6268,0;2.9894,-1.1064,0;3.7999,1.4347,0;4.2482,1.9315,0;2.9039,-.2845,0;3.166,.3025,0;-.7634,.7487,0;-.5571,1.3845,0;6.1115,.4026,0;5.6157,-.6691,0;4.6599,-4.0361,0;5.013,-3.2453,0;5.004,.5212,0;1.7697,.7476,0;7.9035,.9373,0;8.3112,1.8504,0;8.5639,1.19,0;4.875,-7.3471,0;3.9049,-7.1041,0;4.2685,-7.7106,0;3.0341,-5.9028,0;3.1049,-4.9054,0;2.5708,-5.3687,0;5.1275,-4.9928,0;6.1221,-4.8894,0;5.6765,-5.4384,0;4.7951,-.5031,0;3.8005,-.6066,0;4.2461,-.0576,0;5.0209,-1.5524,0;5.6078,-2.362,0;5.7192,-1.6638,0;2.0647,2.25,0;1.3815,2.0678,0;5.7419,-7.2913,0;2.4293,.8836,0;2.9302,1.7491,0;
Duplicates	CHEMBL5188983_p0_t1;CHEMBL5188983_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t1.sdf