CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186917_m1 (2528797)

Formula C₄₀H₆₅N₂O₃

MW 621.97

InChIKey NYPJHOJIWXXPPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 110

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.39

logP 7.9236

PSA 46.61

MR 193.986

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.96765

PM7_Total_Energy_ev -7043.90627

PM7_Electronic_Energy_ev -94007.16172

PM7_Dipole_Debye 32.79766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.301

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 576.35

PM7_COSMO_Volue_cubic_ang 828.17

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 11.301

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -7.5685

PM7_Electronigativity_ev 7.5685

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 7.6734349966510385

OPENEYE_Name [(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-3~{a}-(1-methyl-4-aza-1-azoniabicyclo[3.2.2]nonane-4-carbonyl)-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)N6CC[N+]7(CCC6CC7)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)N1CC[N@+]2(CC[C@@H]1CC2)C)C)C

InChI 1/C40H65N2O3/c1-26(2)29-12-19-40(35(44)41-22-25-42(9)23-15-28(41)16-24-42)21-20-38(7)30(34(29)40)10-11-32-37(6)17-14-33(45-27(3)43)36(4,5)31(37)13-18-39(32,38)8/h28-34H,1,10-25H2,2-9H3/q+1

InChI_3D 1S/C40H65N2O3/c1-26(2)29-12-19-40(35(44)41-22-25-42(9)23-15-28(41)16-24-42)21-20-38(7)30(34(29)40)10-11-32-37(6)17-14-33(45-27(3)43)36(4,5)31(37)13-18-39(32,38)8/h28-34H,1,10-25H2,2-9H3/q+1/t28-,29-,30+,31-,32+,33-,34+,37-,38+,39+,40-,42+/m0/s1

AuxInfo 1/0/N:1,33,34,38,39,36,35,37,40,6,7,5,8,9,15,16,13,12,10,14,11,17,18,19,20,2,4,26,21,22,24,23,27,25,3,32,30,29,31,28,41,42,44,43,45/E:(4,5)(15,16)(23,24)/CRV:42+1/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;;;;s15;s16;s17;s2s5;s6;s7;s8;s21s22;s15s16;s9;s3s10s11s25;s14s22;s13s23s24;s12s23s29;s24s27;s2;s4;s29;s30;s31;s32;s32;;s3s17s26;s18s19s20s40;d3;d4;s4s27;s1;s1;s5;s5;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;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:-3.7278,-4.0221,0;-3.1799,-4.8587,0;.6271,-2.3842,0;3.4369,-12.2691,0;-1.5929,-3.7733,0;-.3472,-6.6424,0;.2007,-7.479,0;3.196,-7.3105,0;1.8442,-9.9887,0;-.7036,-3.3159,0;1.0046,-3.9642,0;2.6481,-6.474,0;1.2964,-9.1521,0;1.5524,-4.8008,0;-2.4781,-.5915,0;-.8685,-.5932,0;;-2.4852,.5367,0;-.8742,.5363,0;-.4973,1.0167,0;-1.4327,-4.7604,0;.1034,-5.7497,0;1.1991,-7.4228,0;2.7454,-8.2033,0;-.4444,-4.9131,0;-1.5837,-1.2921,0;2.8426,-9.9326,0;.0062,-4.0203,0;1.1019,-5.6935,0;1.7469,-8.2594,0;1.6497,-6.5301,0;3.2932,-9.0399,0;-3.6305,-5.7514,0;3.3188,-13.2621,0;.6513,-6.5862,0;2.2948,-9.096,0;2.1975,-7.3667,0;4.6948,-10.0877,0;4.0219,-8.3551,0;-1.8378,2.226,0;-.4794,-1.0284,0;-1.604,1.2537,0;1.6142,-2.224,0;4.3559,-11.8749,0;2.636,-11.6703,0;-4.227,-4.0502,0;-3.5025,-3.5757,0;-1.7738,-3.3072,0;-2.0753,-3.9046,0;-.7476,-6.343,0;-.7115,-6.9848,0;-.2588,-7.6761,0;.315,-7.9657,0;3.5964,-7.6099,0;3.5603,-6.9681,0;1.3847,-10.1859,0;1.9585,-10.4755,0;-.3162,-2.9998,0;-.9775,-2.8976,0;1.4641,-3.7671,0;.8903,-3.4774,0;3.1076,-6.2768,0;2.5338,-5.9872,0;.8959,-8.8528,0;.932,-9.4945,0;1.9529,-5.1002,0;1.9168,-4.4584,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;.3883,.315,0;.3941,-.3077,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-.5028,1.5167,0;-.0108,1.1321,0;-1.4569,-5.2598,0;.3287,-5.3033,0;.9738,-7.8692,0;2.5201,-8.6496,0;-.7151,-5.3334,0;-1.6904,-1.7806,0;3.3213,-10.0769,0;-4.0769,-5.5261,0;-3.1841,-5.9767,0;-3.8558,-6.1978,0;2.8223,-13.2031,0;3.8153,-13.3212,0;3.2598,-13.7586,0;.2049,-6.361,0;1.0976,-6.8115,0;.426,-7.0326,0;1.8765,-9.3699,0;2.7131,-8.8221,0;2.5687,-9.5143,0;2.6158,-7.0928,0;2.4714,-7.785,0;1.7792,-7.6406,0;4.3954,-10.4882,0;4.9942,-9.6872,0;5.0953,-10.3871,0;4.3643,-8.7194,0;3.6796,-7.9907,0;4.3863,-8.0127,0;-2.324,2.1091,0;-1.9548,2.7121,0;-1.3517,2.3429,0;

Duplicates CHEMBL5186917_m1;CHEMBL5222072

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186917_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186917_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186917_m1.sdf

Formula	C₄₀H₆₅N₂O₃
MW	621.97
InChIKey	NYPJHOJIWXXPPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	110
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.39
logP	7.9236
PSA	46.61
MR	193.986
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.96765
PM7_Total_Energy_ev	-7043.90627
PM7_Electronic_Energy_ev	-94007.16172
PM7_Dipole_Debye	32.79766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.301
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	576.35
PM7_COSMO_Volue_cubic_ang	828.17
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	11.301
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-7.5685
PM7_Electronigativity_ev	7.5685
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	7.6734349966510385
OPENEYE_Name	[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-3~{a}-(1-methyl-4-aza-1-azoniabicyclo[3.2.2]nonane-4-carbonyl)-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)N6CC[N+]7(CCC6CC7)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)N1CC[N@+]2(CC[C@@H]1CC2)C)C)C
InChI	1/C40H65N2O3/c1-26(2)29-12-19-40(35(44)41-22-25-42(9)23-15-28(41)16-24-42)21-20-38(7)30(34(29)40)10-11-32-37(6)17-14-33(45-27(3)43)36(4,5)31(37)13-18-39(32,38)8/h28-34H,1,10-25H2,2-9H3/q+1
InChI_3D	1S/C40H65N2O3/c1-26(2)29-12-19-40(35(44)41-22-25-42(9)23-15-28(41)16-24-42)21-20-38(7)30(34(29)40)10-11-32-37(6)17-14-33(45-27(3)43)36(4,5)31(37)13-18-39(32,38)8/h28-34H,1,10-25H2,2-9H3/q+1/t28-,29-,30+,31-,32+,33-,34+,37-,38+,39+,40-,42+/m0/s1
AuxInfo	1/0/N:1,33,34,38,39,36,35,37,40,6,7,5,8,9,15,16,13,12,10,14,11,17,18,19,20,2,4,26,21,22,24,23,27,25,3,32,30,29,31,28,41,42,44,43,45/E:(4,5)(15,16)(23,24)/CRV:42+1/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;;;;s15;s16;s17;s2s5;s6;s7;s8;s21s22;s15s16;s9;s3s10s11s25;s14s22;s13s23s24;s12s23s29;s24s27;s2;s4;s29;s30;s31;s32;s32;;s3s17s26;s18s19s20s40;d3;d4;s4s27;s1;s1;s5;s5;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;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:-3.7278,-4.0221,0;-3.1799,-4.8587,0;.6271,-2.3842,0;3.4369,-12.2691,0;-1.5929,-3.7733,0;-.3472,-6.6424,0;.2007,-7.479,0;3.196,-7.3105,0;1.8442,-9.9887,0;-.7036,-3.3159,0;1.0046,-3.9642,0;2.6481,-6.474,0;1.2964,-9.1521,0;1.5524,-4.8008,0;-2.4781,-.5915,0;-.8685,-.5932,0;;-2.4852,.5367,0;-.8742,.5363,0;-.4973,1.0167,0;-1.4327,-4.7604,0;.1034,-5.7497,0;1.1991,-7.4228,0;2.7454,-8.2033,0;-.4444,-4.9131,0;-1.5837,-1.2921,0;2.8426,-9.9326,0;.0062,-4.0203,0;1.1019,-5.6935,0;1.7469,-8.2594,0;1.6497,-6.5301,0;3.2932,-9.0399,0;-3.6305,-5.7514,0;3.3188,-13.2621,0;.6513,-6.5862,0;2.2948,-9.096,0;2.1975,-7.3667,0;4.6948,-10.0877,0;4.0219,-8.3551,0;-1.8378,2.226,0;-.4794,-1.0284,0;-1.604,1.2537,0;1.6142,-2.224,0;4.3559,-11.8749,0;2.636,-11.6703,0;-4.227,-4.0502,0;-3.5025,-3.5757,0;-1.7738,-3.3072,0;-2.0753,-3.9046,0;-.7476,-6.343,0;-.7115,-6.9848,0;-.2588,-7.6761,0;.315,-7.9657,0;3.5964,-7.6099,0;3.5603,-6.9681,0;1.3847,-10.1859,0;1.9585,-10.4755,0;-.3162,-2.9998,0;-.9775,-2.8976,0;1.4641,-3.7671,0;.8903,-3.4774,0;3.1076,-6.2768,0;2.5338,-5.9872,0;.8959,-8.8528,0;.932,-9.4945,0;1.9529,-5.1002,0;1.9168,-4.4584,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;.3883,.315,0;.3941,-.3077,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-.5028,1.5167,0;-.0108,1.1321,0;-1.4569,-5.2598,0;.3287,-5.3033,0;.9738,-7.8692,0;2.5201,-8.6496,0;-.7151,-5.3334,0;-1.6904,-1.7806,0;3.3213,-10.0769,0;-4.0769,-5.5261,0;-3.1841,-5.9767,0;-3.8558,-6.1978,0;2.8223,-13.2031,0;3.8153,-13.3212,0;3.2598,-13.7586,0;.2049,-6.361,0;1.0976,-6.8115,0;.426,-7.0326,0;1.8765,-9.3699,0;2.7131,-8.8221,0;2.5687,-9.5143,0;2.6158,-7.0928,0;2.4714,-7.785,0;1.7792,-7.6406,0;4.3954,-10.4882,0;4.9942,-9.6872,0;5.0953,-10.3871,0;4.3643,-8.7194,0;3.6796,-7.9907,0;4.3863,-8.0127,0;-2.324,2.1091,0;-1.9548,2.7121,0;-1.3517,2.3429,0;
Duplicates	CHEMBL5186917_m1;CHEMBL5222072
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186917_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186917_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186917_m1.sdf