CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186869_p7_t0 (2528746)

Formula C₃₇H₆₂N₄

MW 562.92

InChIKey DBXZFUFQMFBOPW-PRARETCDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 103

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.46

logP 7.0332

PSA 49.73

MR 180.16

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 330.87946

PM7_Total_Energy_ev -6111.73205

PM7_Electronic_Energy_ev -80177.4594

PM7_Dipole_Debye 37.91472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.199

PM7_LUMO_Energy_ev -6.519

PM7_COSMO_Area_square_ang 549.93

PM7_COSMO_Volue_cubic_ang 771.1

PM7_Electron_Affinity_ev 6.519

PM7_Ionization_Energy_ev 12.199

PM7_Energy_Gap_ev 5.68

PM7_Global_Hardness_ev 2.84

PM7_Global_Softness_ev 0.352112676056338

PM7_Chemical_Potential_ev -9.359

PM7_Electronigativity_ev 9.359

PM7_Back_Donation_Energy_ev -0.71

PM7_Electrophilicity_ev 15.420929753521127

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-4,7-dien-17-yl]-[2-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]ethyl]ammonium

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCC7CCC[NH+]7C)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)Cc2c[nH]nc2C1(C)C)[NH2+]CC[C@H]1CCC[N@@H+]1C

InChI 1/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/p+2/fC37H62N4/h38-39,41H/q+2

InChI_3D 1S/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/p+2/t26-,27+,28-,29+,30-,31-,34+,35-,36-,37+/m1/s1

AuxInfo 1/1/N:4,29,30,31,32,33,34,35,7,12,9,10,8,11,36,13,15,14,16,37,17,6,1,5,2,23,18,19,20,21,22,3,24,25,26,27,28,41,39,38,40/E:(3,4)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;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;s36;d3;s1s38;s17s23s35;s28s37;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;s35;s36;s36;s37;s37;s39;s41;s40;s41;/rC:3.6245,12.8118,0;3.2168,11.8987,0;2.2224,12.0043,0;7.0079,5.1908,0;6.6022,6.1048,0;3.6226,10.9847,0;;5.6067,5.2104,0;4.8399,8.2428,0;4.4341,9.1567,0;1.4509,9.4735,0;1.0015,0,0;1.8567,8.5595,0;2.6682,6.7316,0;4.6553,4.9024,0;3.074,5.8176,0;-.3065,.9518,0;5.6077,6.2104,0;4.2512,7.4344,0;2.0395,10.2819,0;3.4397,9.2623,0;4.657,6.5204,0;1.3133,.9518,0;1.6338,11.1959,0;3.034,10.1763,0;3.2568,7.54,0;2.8511,8.4539,0;4.0684,5.712,0;7.1908,6.9132,0;.4195,12.456,0;.8041,10.6376,0;2.6282,11.0903,0;3.6626,6.626,0;2.4453,9.3679,0;-.673,2.8406,0;2.1899,2.4664,0;2.6908,3.3319,0;2.0155,12.9826,0;2.8821,13.4817,0;.5008,1.5426,0;3.1918,4.1974,0;4.1137,12.9152,0;7.5051,5.138,0;6.7136,4.7866,0;3.9695,10.6247,0;4.0374,11.2639,0;.0518,-.4973,0;-.4893,-.1031,0;5.7101,4.7212,0;6.104,5.2621,0;5.1868,7.8827,0;5.2547,8.5219,0;4.9194,9.2772,0;4.3998,9.6556,0;1.104,9.8335,0;1.0361,9.1943,0;1.4904,-.1047,0;.9488,-.4972,0;1.3714,8.4391,0;1.891,8.0607,0;2.3213,7.0916,0;2.2534,6.4524,0;4.222,4.6528,0;4.8582,4.4454,0;2.5887,5.6972,0;3.1083,5.3188,0;-.7634,.7487,0;-.5571,1.3845,0;5.7122,6.6993,0;4.0484,7.8914,0;2.5367,10.2291,0;3.6426,8.8053,0;4.992,6.8916,0;1.7697,.7476,0;6.7866,7.2075,0;7.595,6.6189,0;7.4851,7.3174,0;.7795,12.803,0;.0594,12.1091,0;.0725,12.816,0;.525,11.0524,0;1.0833,10.2227,0;.3893,10.3584,0;3.0852,11.2932,0;2.1712,10.8874,0;2.4253,11.5473,0;3.2056,6.4231,0;4.1196,6.8289,0;3.8655,6.169,0;2.9023,9.5708,0;1.9883,9.165,0;2.2424,9.8249,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;2.6227,2.216,0;1.7572,2.7169,0;3.1236,3.0814,0;2.2581,3.5824,0;2.9349,13.9789,0;2.759,4.4479,0;.835,1.9145,0;3.6245,3.9469,0;

Duplicates CHEMBL5186869_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p7_t0.sdf

Formula	C₃₇H₆₂N₄
MW	562.92
InChIKey	DBXZFUFQMFBOPW-PRARETCDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	103
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.46
logP	7.0332
PSA	49.73
MR	180.16
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	330.87946
PM7_Total_Energy_ev	-6111.73205
PM7_Electronic_Energy_ev	-80177.4594
PM7_Dipole_Debye	37.91472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.199
PM7_LUMO_Energy_ev	-6.519
PM7_COSMO_Area_square_ang	549.93
PM7_COSMO_Volue_cubic_ang	771.1
PM7_Electron_Affinity_ev	6.519
PM7_Ionization_Energy_ev	12.199
PM7_Energy_Gap_ev	5.68
PM7_Global_Hardness_ev	2.84
PM7_Global_Softness_ev	0.352112676056338
PM7_Chemical_Potential_ev	-9.359
PM7_Electronigativity_ev	9.359
PM7_Back_Donation_Energy_ev	-0.71
PM7_Electrophilicity_ev	15.420929753521127
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-4,7-dien-17-yl]-[2-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]ethyl]ammonium
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCC7CCC[NH+]7C)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)Cc2c[nH]nc2C1(C)C)[NH2+]CC[C@H]1CCC[N@@H+]1C
InChI	1/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/p+2/fC37H62N4/h38-39,41H/q+2
InChI_3D	1S/C37H60N4/c1-24(2)27-13-17-37(38-20-15-26-10-9-21-41(26)8)19-18-35(6)28(31(27)37)11-12-30-34(5)22-25-23-39-40-32(25)33(3,4)29(34)14-16-36(30,35)7/h23,26-31,38H,1,9-22H2,2-8H3,(H,39,40)/p+2/t26-,27+,28-,29+,30-,31-,34+,35-,36-,37+/m1/s1
AuxInfo	1/1/N:4,29,30,31,32,33,34,35,7,12,9,10,8,11,36,13,15,14,16,37,17,6,1,5,2,23,18,19,20,21,22,3,24,25,26,27,28,41,39,38,40/E:(3,4)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;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;s36;d3;s1s38;s17s23s35;s28s37;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;s35;s36;s36;s37;s37;s39;s41;s40;s41;/rC:3.6245,12.8118,0;3.2168,11.8987,0;2.2224,12.0043,0;7.0079,5.1908,0;6.6022,6.1048,0;3.6226,10.9847,0;;5.6067,5.2104,0;4.8399,8.2428,0;4.4341,9.1567,0;1.4509,9.4735,0;1.0015,0,0;1.8567,8.5595,0;2.6682,6.7316,0;4.6553,4.9024,0;3.074,5.8176,0;-.3065,.9518,0;5.6077,6.2104,0;4.2512,7.4344,0;2.0395,10.2819,0;3.4397,9.2623,0;4.657,6.5204,0;1.3133,.9518,0;1.6338,11.1959,0;3.034,10.1763,0;3.2568,7.54,0;2.8511,8.4539,0;4.0684,5.712,0;7.1908,6.9132,0;.4195,12.456,0;.8041,10.6376,0;2.6282,11.0903,0;3.6626,6.626,0;2.4453,9.3679,0;-.673,2.8406,0;2.1899,2.4664,0;2.6908,3.3319,0;2.0155,12.9826,0;2.8821,13.4817,0;.5008,1.5426,0;3.1918,4.1974,0;4.1137,12.9152,0;7.5051,5.138,0;6.7136,4.7866,0;3.9695,10.6247,0;4.0374,11.2639,0;.0518,-.4973,0;-.4893,-.1031,0;5.7101,4.7212,0;6.104,5.2621,0;5.1868,7.8827,0;5.2547,8.5219,0;4.9194,9.2772,0;4.3998,9.6556,0;1.104,9.8335,0;1.0361,9.1943,0;1.4904,-.1047,0;.9488,-.4972,0;1.3714,8.4391,0;1.891,8.0607,0;2.3213,7.0916,0;2.2534,6.4524,0;4.222,4.6528,0;4.8582,4.4454,0;2.5887,5.6972,0;3.1083,5.3188,0;-.7634,.7487,0;-.5571,1.3845,0;5.7122,6.6993,0;4.0484,7.8914,0;2.5367,10.2291,0;3.6426,8.8053,0;4.992,6.8916,0;1.7697,.7476,0;6.7866,7.2075,0;7.595,6.6189,0;7.4851,7.3174,0;.7795,12.803,0;.0594,12.1091,0;.0725,12.816,0;.525,11.0524,0;1.0833,10.2227,0;.3893,10.3584,0;3.0852,11.2932,0;2.1712,10.8874,0;2.4253,11.5473,0;3.2056,6.4231,0;4.1196,6.8289,0;3.8655,6.169,0;2.9023,9.5708,0;1.9883,9.165,0;2.2424,9.8249,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;2.6227,2.216,0;1.7572,2.7169,0;3.1236,3.0814,0;2.2581,3.5824,0;2.9349,13.9789,0;2.759,4.4479,0;.835,1.9145,0;3.6245,3.9469,0;
Duplicates	CHEMBL5186869_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186869_p7_t0.sdf