CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192583_p0_t1 (2534983)

Formula C₃₇H₆₀N₅O

MW 590.91

InChIKey YFHVISOIJWHOQL-DIPUMKKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.19

logP 8.1623

PSA 74.25

MR 182.293

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.60022

PM7_Total_Energy_ev -6575.64033

PM7_Electronic_Energy_ev -83732.19402

PM7_Dipole_Debye 30.54966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev -2.959

PM7_COSMO_Area_square_ang 571.62

PM7_COSMO_Volue_cubic_ang 779.6

PM7_Electron_Affinity_ev 2.959

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -6.6885

PM7_Electronigativity_ev 6.6885

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 5.997591131518971

OPENEYE_Name 1-[(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]-3-(2-pyrrolidin-1-ium-1-ylethyl)urea

SMILES c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCC[NH+]7CCCC7)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)NCC[NH+]1CCCC1

InChI 1/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/fC37H60N5O/h38,40-42H/q+1

InChI_3D 1S/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1

AuxInfo 1/1/N:4,30,31,32,33,34,35,8,9,11,12,10,13,14,16,15,17,36,18,19,37,7,1,5,2,20,21,22,23,24,3,6,25,26,27,28,29,41,38,40,39,42,43/E:(3,4)(8,9)(19,20)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;s2;;s8;;;s11;;s13;;s10;s15;s8;s9;s5s10;s11;s13;s12;s20s21;s3s22;s7s22s23;s15s21;s14s23s27;s16s17s24;s5;s25;s25;s26;s27;s28;;s36;d1;s3s38;s6s29;s6s36;s18s19s37;d6;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;s37;s37;s39;s40;s41;s42;/rC:5.8787,11.022,0;5.4739,10.1075,0;6.2185,9.44,0;-2.6043,8.9287,0;-1.654,9.2398,0;-1.2045,4.7194,0;4.5235,9.7965,0;;1.0015,0,0;-1.0926,7.4009,0;1.6724,8.8632,0;2.6228,9.1743,0;4.8565,7.1717,0;3.9061,6.8607,0;2.0054,6.2385,0;-.6839,6.4883,0;1.055,5.9274,0;-.3065,.9518,0;1.3133,.9518,0;-.3509,8.0717,0;1.4666,7.8846,0;5.0623,8.1503,0;3.3673,8.5068,0;.5162,7.5735,0;6.0127,8.4614,0;4.3177,8.8179,0;2.2112,7.2171,0;3.1615,7.5282,0;.3104,6.595,0;-1.4482,10.2184,0;7.7618,8.4041,0;6.26,6.729,0;5.2681,9.1289,0;2.417,8.1957,0;2.8014,5.8156,0;-.8407,3.026,0;-.1699,2.2843,0;6.8734,10.9196,0;7.0834,9.9419,0;-.2268,4.9294,0;-1.5114,3.7677,0;.5008,1.5426,0;-1.8752,5.4611,0;5.6277,11.4544,0;-2.9766,9.2625,0;-2.7072,8.4394,0;4.0238,9.8128,0;4.4529,10.2914,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.5251,7.15,0;-1.3874,7.8048,0;1.1726,8.8796,0;1.6017,9.3582,0;2.3871,9.6153,0;3.0161,9.483,0;5.3563,7.1554,0;4.9272,6.6768,0;4.1418,6.4197,0;3.5128,6.552,0;2.5051,6.2221,0;2.076,5.7435,0;-.5789,5.9994,0;-1.1591,6.3327,0;1.2907,5.4865,0;.6616,5.6188,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0579,8.4768,0;1.3637,7.3953,0;4.5871,7.9948,0;3.7396,8.173,0;.5674,8.0709,0;-.9589,10.1155,0;-1.9375,10.3213,0;-1.3453,10.7077,0;7.7454,7.9044,0;7.7781,8.9039,0;8.2615,8.3878,0;5.765,6.6583,0;6.755,6.7996,0;6.3307,6.234,0;5.1126,9.6041,0;5.4237,8.6537,0;5.7433,9.2845,0;1.9277,8.2986,0;2.9063,8.0928,0;2.5199,8.685,0;3.2907,5.7127,0;2.3121,5.9185,0;2.6985,5.3263,0;-1.2115,2.6906,0;-.4698,3.3614,0;.2009,2.6197,0;-.5408,1.9489,0;7.5406,9.7395,0;.1086,4.5586,0;-2.0003,3.6627,0;.835,1.9145,0;

Duplicates CHEMBL5192583_p0_t1;CHEMBL5192583_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t1.sdf

Formula	C₃₇H₆₀N₅O
MW	590.91
InChIKey	YFHVISOIJWHOQL-DIPUMKKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.19
logP	8.1623
PSA	74.25
MR	182.293
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.60022
PM7_Total_Energy_ev	-6575.64033
PM7_Electronic_Energy_ev	-83732.19402
PM7_Dipole_Debye	30.54966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	-2.959
PM7_COSMO_Area_square_ang	571.62
PM7_COSMO_Volue_cubic_ang	779.6
PM7_Electron_Affinity_ev	2.959
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-6.6885
PM7_Electronigativity_ev	6.6885
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	5.997591131518971
OPENEYE_Name	1-[(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]-3-(2-pyrrolidin-1-ium-1-ylethyl)urea
SMILES	c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCC[NH+]7CCCC7)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)NCC[NH+]1CCCC1
InChI	1/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/fC37H60N5O/h38,40-42H/q+1
InChI_3D	1S/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1
AuxInfo	1/1/N:4,30,31,32,33,34,35,8,9,11,12,10,13,14,16,15,17,36,18,19,37,7,1,5,2,20,21,22,23,24,3,6,25,26,27,28,29,41,38,40,39,42,43/E:(3,4)(8,9)(19,20)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;s2;;s8;;;s11;;s13;;s10;s15;s8;s9;s5s10;s11;s13;s12;s20s21;s3s22;s7s22s23;s15s21;s14s23s27;s16s17s24;s5;s25;s25;s26;s27;s28;;s36;d1;s3s38;s6s29;s6s36;s18s19s37;d6;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;s37;s37;s39;s40;s41;s42;/rC:5.8787,11.022,0;5.4739,10.1075,0;6.2185,9.44,0;-2.6043,8.9287,0;-1.654,9.2398,0;-1.2045,4.7194,0;4.5235,9.7965,0;;1.0015,0,0;-1.0926,7.4009,0;1.6724,8.8632,0;2.6228,9.1743,0;4.8565,7.1717,0;3.9061,6.8607,0;2.0054,6.2385,0;-.6839,6.4883,0;1.055,5.9274,0;-.3065,.9518,0;1.3133,.9518,0;-.3509,8.0717,0;1.4666,7.8846,0;5.0623,8.1503,0;3.3673,8.5068,0;.5162,7.5735,0;6.0127,8.4614,0;4.3177,8.8179,0;2.2112,7.2171,0;3.1615,7.5282,0;.3104,6.595,0;-1.4482,10.2184,0;7.7618,8.4041,0;6.26,6.729,0;5.2681,9.1289,0;2.417,8.1957,0;2.8014,5.8156,0;-.8407,3.026,0;-.1699,2.2843,0;6.8734,10.9196,0;7.0834,9.9419,0;-.2268,4.9294,0;-1.5114,3.7677,0;.5008,1.5426,0;-1.8752,5.4611,0;5.6277,11.4544,0;-2.9766,9.2625,0;-2.7072,8.4394,0;4.0238,9.8128,0;4.4529,10.2914,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.5251,7.15,0;-1.3874,7.8048,0;1.1726,8.8796,0;1.6017,9.3582,0;2.3871,9.6153,0;3.0161,9.483,0;5.3563,7.1554,0;4.9272,6.6768,0;4.1418,6.4197,0;3.5128,6.552,0;2.5051,6.2221,0;2.076,5.7435,0;-.5789,5.9994,0;-1.1591,6.3327,0;1.2907,5.4865,0;.6616,5.6188,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0579,8.4768,0;1.3637,7.3953,0;4.5871,7.9948,0;3.7396,8.173,0;.5674,8.0709,0;-.9589,10.1155,0;-1.9375,10.3213,0;-1.3453,10.7077,0;7.7454,7.9044,0;7.7781,8.9039,0;8.2615,8.3878,0;5.765,6.6583,0;6.755,6.7996,0;6.3307,6.234,0;5.1126,9.6041,0;5.4237,8.6537,0;5.7433,9.2845,0;1.9277,8.2986,0;2.9063,8.0928,0;2.5199,8.685,0;3.2907,5.7127,0;2.3121,5.9185,0;2.6985,5.3263,0;-1.2115,2.6906,0;-.4698,3.3614,0;.2009,2.6197,0;-.5408,1.9489,0;7.5406,9.7395,0;.1086,4.5586,0;-2.0003,3.6627,0;.835,1.9145,0;
Duplicates	CHEMBL5192583_p0_t1;CHEMBL5192583_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t1.sdf