CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191062_p0_t1 (2533337)

Formula C₃₆H₅₇N₄O₂

MW 577.87

InChIKey GMWNKQFTDWKVHX-FCFKPJJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 99

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 105

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.09

logP 6.8248

PSA 71.45

MR 175.38

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.69367

PM7_Total_Energy_ev -6520.49495

PM7_Electronic_Energy_ev -80922.66737

PM7_Dipole_Debye 25.59543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.567

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 548.92

PM7_COSMO_Volue_cubic_ang 761.93

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 10.567

PM7_Energy_Gap_ev 6.532

PM7_Global_Hardness_ev 3.266

PM7_Global_Softness_ev 0.3061849357011635

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.8165

PM7_Electrophilicity_ev 8.160532914880587

OPENEYE_Name ~{N}-[(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-morpholin-4-ium-4-yl-acetamide

SMILES c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)C[NH+]7CCOCC7)C)C)(C)C

Canonical_SMILES O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)[nH]nc1)C(=C)C)C[NH+]1CCOCC1

InChI 1/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/p+1/fC36H57N4O2/h38-40H/q+1

InChI_3D 1S/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/p+1/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:4,30,31,32,33,34,35,9,10,8,11,12,14,13,15,16,17,18,19,7,1,36,5,2,20,21,22,23,6,24,3,25,26,27,28,29,37,39,38,40,41,42/E:(3,4)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;s2;;;s9;;s11;;s8;s13;;;s16;s17;s5s8;s9;s11;s10;s20s21;s3s22;s7s22s23;s13s21;s12s23s27;s14s15s24;s5;s25;s25;s26;s27;s28;s6;d1;s3s37;s6s29;s16s17s36;d6;s18s19;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s38;s39;s40;/rC:10.2374,-6.8974,0;9.5187,-6.202,0;9.958,-5.3037,0;1.5894,-8.1448,0;2.5871,-8.076,0;2.6331,-2.6058,0;8.5211,-6.2708,0;2.4164,-6.1609,0;5.5282,-6.4772,0;6.5258,-6.4084,0;7.8435,-3.7133,0;6.8459,-3.7821,0;4.8506,-3.9197,0;2.4523,-5.1616,0;3.853,-3.9885,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3557,-6.5039,0;4.9698,-5.6476,0;8.4019,-4.5429,0;6.9651,-5.5101,0;3.9722,-5.7164,0;9.3996,-4.4741,0;7.9627,-5.4413,0;5.409,-4.7493,0;6.4067,-4.6805,0;3.4138,-4.8869,0;3.1455,-8.9056,0;10.999,-3.7639,0;8.9778,-2.7757,0;8.9603,-5.3725,0;5.9674,-5.5789,0;7.4043,-4.6117,0;1.9911,-1.8392,0;11.1208,-6.4288,0;10.9481,-5.4438,0;2.2902,-3.5452,0;.8675,-.4975,0;3.6181,-2.4331,0;.8675,1.5129,0;10.1673,-7.3925,0;1.3698,-8.594,0;1.3103,-7.73,0;8.0641,-6.4738,0;8.6416,-6.7561,0;1.9213,-6.0909,0;2.295,-6.646,0;5.0712,-6.6801,0;5.6487,-6.9625,0;6.4731,-6.9056,0;7.0063,-6.5467,0;8.3005,-3.5104,0;7.723,-3.2281,0;6.8987,-3.2849,0;6.3654,-3.6438,0;5.3076,-3.7168,0;4.7302,-3.4344,0;2.3659,-4.6691,0;1.9534,-5.196,0;3.9058,-3.4913,0;3.3725,-3.8502,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.7795,-6.7692,0;4.6906,-5.2329,0;8.1823,-4.9921,0;7.2443,-5.9248,0;4.2065,-6.1581,0;3.5603,-8.6264,0;2.7307,-9.1848,0;3.4247,-9.3204,0;11.2019,-4.2208,0;10.796,-3.3069,0;11.4559,-3.5609,0;9.4631,-2.6552,0;8.4926,-2.8962,0;8.8573,-2.2904,0;8.9259,-4.8737,0;8.9947,-5.8713,0;9.4591,-5.3381,0;5.5526,-5.8581,0;6.3822,-5.2997,0;6.2466,-5.9936,0;7.4387,-5.1105,0;7.3699,-4.1129,0;7.9031,-4.5773,0;2.3744,-1.5181,0;1.6077,-2.1602,0;11.2958,-5.0845,0;1.7977,-3.6315,0;.5465,-.8808,0;

Duplicates CHEMBL5191062_p0_t1;CHEMBL5191062_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t1.sdf

Formula	C₃₆H₅₇N₄O₂
MW	577.87
InChIKey	GMWNKQFTDWKVHX-FCFKPJJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	99
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	105
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.09
logP	6.8248
PSA	71.45
MR	175.38
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.69367
PM7_Total_Energy_ev	-6520.49495
PM7_Electronic_Energy_ev	-80922.66737
PM7_Dipole_Debye	25.59543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.567
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	548.92
PM7_COSMO_Volue_cubic_ang	761.93
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	10.567
PM7_Energy_Gap_ev	6.532
PM7_Global_Hardness_ev	3.266
PM7_Global_Softness_ev	0.3061849357011635
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.8165
PM7_Electrophilicity_ev	8.160532914880587
OPENEYE_Name	~{N}-[(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-morpholin-4-ium-4-yl-acetamide
SMILES	c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)C[NH+]7CCOCC7)C)C)(C)C
Canonical_SMILES	O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)[nH]nc1)C(=C)C)C[NH+]1CCOCC1
InChI	1/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/p+1/fC36H57N4O2/h38-40H/q+1
InChI_3D	1S/C36H56N4O2/c1-23(2)25-10-13-36(38-29(41)22-40-16-18-42-19-17-40)15-14-34(6)26(30(25)36)8-9-28-33(5)20-24-21-37-39-31(24)32(3,4)27(33)11-12-35(28,34)7/h21,25-28,30H,1,8-20,22H2,2-7H3,(H,37,39)(H,38,41)/p+1/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:4,30,31,32,33,34,35,9,10,8,11,12,14,13,15,16,17,18,19,7,1,36,5,2,20,21,22,23,6,24,3,25,26,27,28,29,37,39,38,40,41,42/E:(3,4)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;s2;;;s9;;s11;;s8;s13;;;s16;s17;s5s8;s9;s11;s10;s20s21;s3s22;s7s22s23;s13s21;s12s23s27;s14s15s24;s5;s25;s25;s26;s27;s28;s6;d1;s3s37;s6s29;s16s17s36;d6;s18s19;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s38;s39;s40;/rC:10.2374,-6.8974,0;9.5187,-6.202,0;9.958,-5.3037,0;1.5894,-8.1448,0;2.5871,-8.076,0;2.6331,-2.6058,0;8.5211,-6.2708,0;2.4164,-6.1609,0;5.5282,-6.4772,0;6.5258,-6.4084,0;7.8435,-3.7133,0;6.8459,-3.7821,0;4.8506,-3.9197,0;2.4523,-5.1616,0;3.853,-3.9885,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3557,-6.5039,0;4.9698,-5.6476,0;8.4019,-4.5429,0;6.9651,-5.5101,0;3.9722,-5.7164,0;9.3996,-4.4741,0;7.9627,-5.4413,0;5.409,-4.7493,0;6.4067,-4.6805,0;3.4138,-4.8869,0;3.1455,-8.9056,0;10.999,-3.7639,0;8.9778,-2.7757,0;8.9603,-5.3725,0;5.9674,-5.5789,0;7.4043,-4.6117,0;1.9911,-1.8392,0;11.1208,-6.4288,0;10.9481,-5.4438,0;2.2902,-3.5452,0;.8675,-.4975,0;3.6181,-2.4331,0;.8675,1.5129,0;10.1673,-7.3925,0;1.3698,-8.594,0;1.3103,-7.73,0;8.0641,-6.4738,0;8.6416,-6.7561,0;1.9213,-6.0909,0;2.295,-6.646,0;5.0712,-6.6801,0;5.6487,-6.9625,0;6.4731,-6.9056,0;7.0063,-6.5467,0;8.3005,-3.5104,0;7.723,-3.2281,0;6.8987,-3.2849,0;6.3654,-3.6438,0;5.3076,-3.7168,0;4.7302,-3.4344,0;2.3659,-4.6691,0;1.9534,-5.196,0;3.9058,-3.4913,0;3.3725,-3.8502,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.7795,-6.7692,0;4.6906,-5.2329,0;8.1823,-4.9921,0;7.2443,-5.9248,0;4.2065,-6.1581,0;3.5603,-8.6264,0;2.7307,-9.1848,0;3.4247,-9.3204,0;11.2019,-4.2208,0;10.796,-3.3069,0;11.4559,-3.5609,0;9.4631,-2.6552,0;8.4926,-2.8962,0;8.8573,-2.2904,0;8.9259,-4.8737,0;8.9947,-5.8713,0;9.4591,-5.3381,0;5.5526,-5.8581,0;6.3822,-5.2997,0;6.2466,-5.9936,0;7.4387,-5.1105,0;7.3699,-4.1129,0;7.9031,-4.5773,0;2.3744,-1.5181,0;1.6077,-2.1602,0;11.2958,-5.0845,0;1.7977,-3.6315,0;.5465,-.8808,0;
Duplicates	CHEMBL5191062_p0_t1;CHEMBL5191062_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191062_p0_t1.sdf