CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187524_p7 (2529446)

Formula C₃₉H₆₃N₂O₃

MW 607.94

InChIKey UQPPWBCYUNXWAX-QGFIPHINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.24

logP 7.9723

PSA 51.05

MR 189.085

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.23223

PM7_Total_Energy_ev -6894.00328

PM7_Electronic_Energy_ev -90229.14107

PM7_Dipole_Debye 36.24769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.327

PM7_LUMO_Energy_ev -3.754

PM7_COSMO_Area_square_ang 564.39

PM7_COSMO_Volue_cubic_ang 806.63

PM7_Electron_Affinity_ev 3.754

PM7_Ionization_Energy_ev 11.327

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -7.5405

PM7_Electronigativity_ev 7.5405

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 7.50813947576918

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})-3~{a}-(4-aza-1-azoniabicyclo[3.2.2]nonane-4-carbonyl)-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-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[NH+]7CCC6CC7)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@H+]2CC[C@@H]1CC2)C)C

InChI 1/C39H62N2O3/c1-25(2)28-11-18-39(34(43)41-24-23-40-21-14-27(41)15-22-40)20-19-37(7)29(33(28)39)9-10-31-36(6)16-13-32(44-26(3)42)35(4,5)30(36)12-17-38(31,37)8/h27-33H,1,9-24H2,2-8H3/p+1/fC39H63N2O3/h40H/q+1

InChI_3D 1S/C39H62N2O3/c1-25(2)28-11-18-39(34(43)41-24-23-40-21-14-27(41)15-22-40)20-19-37(7)29(33(28)39)9-10-31-36(6)16-13-32(44-26(3)42)35(4,5)30(36)12-17-38(31,37)8/h27-33H,1,9-24H2,2-8H3/p+1/t28-,29+,30-,31+,32-,33+,36-,37+,38+,39-/m0/s1

AuxInfo 1/1/N:1,33,34,38,39,36,35,37,6,7,5,8,9,15,16,13,12,10,14,11,17,18,20,19,2,4,26,21,22,24,23,27,25,3,32,30,29,31,28,41,40,43,42,44/E:(4,5)(14,15)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;;;s15;s16;;s19;s2s5;s6;s7;s8;s21s22;s15s16;s9;s3s10s11s25;s14s22;s13s23s24;s12s23s29;s24s27;s2;s4;s29;s30;s31;s32;s32;s3s19s26;s17s18s20;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;s41;/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;-.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;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;.3883,.315,0;.3941,-.3077,0;-.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;-1.7209,1.7398,0;

Duplicates CHEMBL5187524_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187524_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187524_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187524_p7.sdf

Formula	C₃₉H₆₃N₂O₃
MW	607.94
InChIKey	UQPPWBCYUNXWAX-QGFIPHINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.24
logP	7.9723
PSA	51.05
MR	189.085
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.23223
PM7_Total_Energy_ev	-6894.00328
PM7_Electronic_Energy_ev	-90229.14107
PM7_Dipole_Debye	36.24769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.327
PM7_LUMO_Energy_ev	-3.754
PM7_COSMO_Area_square_ang	564.39
PM7_COSMO_Volue_cubic_ang	806.63
PM7_Electron_Affinity_ev	3.754
PM7_Ionization_Energy_ev	11.327
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-7.5405
PM7_Electronigativity_ev	7.5405
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	7.50813947576918
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})-3~{a}-(4-aza-1-azoniabicyclo[3.2.2]nonane-4-carbonyl)-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-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[NH+]7CCC6CC7)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@H+]2CC[C@@H]1CC2)C)C
InChI	1/C39H62N2O3/c1-25(2)28-11-18-39(34(43)41-24-23-40-21-14-27(41)15-22-40)20-19-37(7)29(33(28)39)9-10-31-36(6)16-13-32(44-26(3)42)35(4,5)30(36)12-17-38(31,37)8/h27-33H,1,9-24H2,2-8H3/p+1/fC39H63N2O3/h40H/q+1
InChI_3D	1S/C39H62N2O3/c1-25(2)28-11-18-39(34(43)41-24-23-40-21-14-27(41)15-22-40)20-19-37(7)29(33(28)39)9-10-31-36(6)16-13-32(44-26(3)42)35(4,5)30(36)12-17-38(31,37)8/h27-33H,1,9-24H2,2-8H3/p+1/t28-,29+,30-,31+,32-,33+,36-,37+,38+,39-/m0/s1
AuxInfo	1/1/N:1,33,34,38,39,36,35,37,6,7,5,8,9,15,16,13,12,10,14,11,17,18,20,19,2,4,26,21,22,24,23,27,25,3,32,30,29,31,28,41,40,43,42,44/E:(4,5)(14,15)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;;;s15;s16;;s19;s2s5;s6;s7;s8;s21s22;s15s16;s9;s3s10s11s25;s14s22;s13s23s24;s12s23s29;s24s27;s2;s4;s29;s30;s31;s32;s32;s3s19s26;s17s18s20;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;s41;/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;-.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;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;.3883,.315,0;.3941,-.3077,0;-.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;-1.7209,1.7398,0;
Duplicates	CHEMBL5187524_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187524_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187524_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187524_p7.sdf