CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193270_p7 (2535749)

Formula C₃₉H₆₁N₂O₄

MW 621.92

InChIKey DYYWAOQUXNJOCV-ANRLRSMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.84

logP 7.5005

PSA 68.12

MR 189.025

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.87534

PM7_Total_Energy_ev -7162.76029

PM7_Electronic_Energy_ev -90327.39591

PM7_Dipole_Debye 37.65454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -3.596

PM7_COSMO_Area_square_ang 572.55

PM7_COSMO_Volue_cubic_ang 803.01

PM7_Electron_Affinity_ev 3.596

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -7.254

PM7_Electronigativity_ev 7.254

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 7.192525423728814

OPENEYE_Name [(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-(3-aza-1-azoniabicyclo[3.2.2]nonane-3-carbonyl)-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl] acetate

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)C)C)C)C)C)(C(=O)N6CC7CC[NH+](C6)CC7)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)N1C[C@@H]2CC[N@H+](C1)CC2)C)C)C

InChI 1/C39H60N2O4/c1-25(42)45-31-10-13-37(6)30(34(31,2)3)9-14-39(8)32(37)29(43)21-27-28-22-36(5,16-15-35(28,4)17-18-38(27,39)7)33(44)41-23-26-11-19-40(24-41)20-12-26/h21,26,28,30-32H,9-20,22-24H2,1-8H3/p+1/fC39H61N2O4/h40H/q+1

InChI_3D 1S/C39H60N2O4/c1-25(42)45-31-10-13-37(6)30(34(31,2)3)9-14-39(8)32(37)29(43)21-27-28-22-36(5,16-15-35(28,4)17-18-38(27,39)7)33(44)41-23-26-11-19-40(24-41)20-12-26/h21,26,28,30-32H,9-20,22-24H2,1-8H3/p+1/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1

AuxInfo 1/1/N:32,38,39,35,34,36,33,37,6,7,14,15,11,10,13,9,12,8,17,18,1,16,19,20,5,24,2,21,3,23,25,22,4,31,28,27,29,26,30,41,40,44,42,43,45/E:(2,3)(11,12)(19,20)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;;;;s14;s15;;;s2s16;s3;s6;s14s15s19;s7;s2s8;s4s9s16;s12s13s21;s11s22s23;s10s22s26;s23s25;s5;s26;s27;s28;s29;s30;s31;s31;s4s19s20;s17s18s20;d3;d4;d5;s5s25;s1;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s41;/rC:2.811,-3.8432,0;3.5848,-3.1941,0;2.9845,-4.8399,0;1.7499,.0164,0;4.0873,-10.5402,0;5.8476,-5.8737,0;3.5214,-7.8109,0;5.3296,-2.877,0;3.036,-.1781,0;5.6674,-4.8761,0;3.3516,-6.824,0;5.1447,-1.87,0;4.0001,-.519,0;-2.4852,.5367,0;-.8742,.5363,0;2.4421,-1.8474,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;3.4029,-2.1918,0;3.9419,-5.19,0;5.0642,-6.5257,0;-1.604,1.2537,0;4.4683,-8.1596,0;4.5401,-3.5384,0;2.258,-.8449,0;4.1822,-1.5271,0;4.1191,-6.1829,0;4.7151,-4.534,0;5.2381,-7.5135,0;3.5851,-11.405,0;3.7749,-4.1821,0;1.3212,-1.1947,0;5.5165,-.3949,0;2.4747,-5.5843,0;4.8935,-5.518,0;6.1131,-9.0291,0;6.8827,-6.9152,0;;-1.5837,-1.2921,0;2.2172,-5.4813,0;2.2418,.887,0;5.0873,-10.5428,0;3.5895,-9.673,0;2.3413,-3.6717,0;6.0971,-6.307,0;6.3172,-5.702,0;3.0214,-7.8088,0;3.4326,-8.3029,0;5.5803,-3.3096,0;5.7987,-2.7039,0;3.2819,.2573,0;2.6498,.1394,0;6.1674,-4.874,0;5.7521,-4.3833,0;3.1029,-6.3903,0;2.8812,-6.9934,0;5.6447,-1.8666,0;5.2282,-1.377,0;4.5001,-.5161,0;4.0832,-.026,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;1.9421,-1.8506,0;2.3581,-2.3403,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;-.5028,1.5167,0;-.0108,1.1321,0;.0093,-1.1339,0;-.474,-1.5284,0;3.8739,-2.3597,0;4.4124,-5.3593,0;4.6813,-6.8473,0;-1.7209,1.7398,0;4.8509,-8.4815,0;4.0175,-11.6561,0;3.1527,-11.1539,0;3.334,-11.8374,0;3.453,-3.7995,0;4.0968,-4.5647,0;3.3923,-4.504,0;1.1463,-.7263,0;1.496,-1.6631,0;.8527,-1.3696,0;5.84,-.7761,0;5.193,-.0136,0;5.8978,-.0714,0;2.6457,-5.1144,0;2.3037,-6.0541,0;2.0049,-5.4132,0;4.4015,-5.6072,0;5.3855,-5.4288,0;4.9827,-6.0099,0;5.6801,-9.2791,0;6.3631,-9.4621,0;6.5461,-8.7791,0;7.0536,-7.3851,0;6.7117,-6.4453,0;7.3525,-6.7442,0;-1.6904,-1.7806,0;

Duplicates CHEMBL5193270_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193270_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193270_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193270_p7.sdf

Formula	C₃₉H₆₁N₂O₄
MW	621.92
InChIKey	DYYWAOQUXNJOCV-ANRLRSMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.84
logP	7.5005
PSA	68.12
MR	189.025
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.87534
PM7_Total_Energy_ev	-7162.76029
PM7_Electronic_Energy_ev	-90327.39591
PM7_Dipole_Debye	37.65454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-3.596
PM7_COSMO_Area_square_ang	572.55
PM7_COSMO_Volue_cubic_ang	803.01
PM7_Electron_Affinity_ev	3.596
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-7.254
PM7_Electronigativity_ev	7.254
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	7.192525423728814
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-(3-aza-1-azoniabicyclo[3.2.2]nonane-3-carbonyl)-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl] acetate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)C)C)C)C)C)(C(=O)N6CC7CC[NH+](C6)CC7)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)N1C[C@@H]2CC[N@H+](C1)CC2)C)C)C
InChI	1/C39H60N2O4/c1-25(42)45-31-10-13-37(6)30(34(31,2)3)9-14-39(8)32(37)29(43)21-27-28-22-36(5,16-15-35(28,4)17-18-38(27,39)7)33(44)41-23-26-11-19-40(24-41)20-12-26/h21,26,28,30-32H,9-20,22-24H2,1-8H3/p+1/fC39H61N2O4/h40H/q+1
InChI_3D	1S/C39H60N2O4/c1-25(42)45-31-10-13-37(6)30(34(31,2)3)9-14-39(8)32(37)29(43)21-27-28-22-36(5,16-15-35(28,4)17-18-38(27,39)7)33(44)41-23-26-11-19-40(24-41)20-12-26/h21,26,28,30-32H,9-20,22-24H2,1-8H3/p+1/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1
AuxInfo	1/1/N:32,38,39,35,34,36,33,37,6,7,14,15,11,10,13,9,12,8,17,18,1,16,19,20,5,24,2,21,3,23,25,22,4,31,28,27,29,26,30,41,40,44,42,43,45/E:(2,3)(11,12)(19,20)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;;;;s14;s15;;;s2s16;s3;s6;s14s15s19;s7;s2s8;s4s9s16;s12s13s21;s11s22s23;s10s22s26;s23s25;s5;s26;s27;s28;s29;s30;s31;s31;s4s19s20;s17s18s20;d3;d4;d5;s5s25;s1;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s41;/rC:2.811,-3.8432,0;3.5848,-3.1941,0;2.9845,-4.8399,0;1.7499,.0164,0;4.0873,-10.5402,0;5.8476,-5.8737,0;3.5214,-7.8109,0;5.3296,-2.877,0;3.036,-.1781,0;5.6674,-4.8761,0;3.3516,-6.824,0;5.1447,-1.87,0;4.0001,-.519,0;-2.4852,.5367,0;-.8742,.5363,0;2.4421,-1.8474,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;3.4029,-2.1918,0;3.9419,-5.19,0;5.0642,-6.5257,0;-1.604,1.2537,0;4.4683,-8.1596,0;4.5401,-3.5384,0;2.258,-.8449,0;4.1822,-1.5271,0;4.1191,-6.1829,0;4.7151,-4.534,0;5.2381,-7.5135,0;3.5851,-11.405,0;3.7749,-4.1821,0;1.3212,-1.1947,0;5.5165,-.3949,0;2.4747,-5.5843,0;4.8935,-5.518,0;6.1131,-9.0291,0;6.8827,-6.9152,0;;-1.5837,-1.2921,0;2.2172,-5.4813,0;2.2418,.887,0;5.0873,-10.5428,0;3.5895,-9.673,0;2.3413,-3.6717,0;6.0971,-6.307,0;6.3172,-5.702,0;3.0214,-7.8088,0;3.4326,-8.3029,0;5.5803,-3.3096,0;5.7987,-2.7039,0;3.2819,.2573,0;2.6498,.1394,0;6.1674,-4.874,0;5.7521,-4.3833,0;3.1029,-6.3903,0;2.8812,-6.9934,0;5.6447,-1.8666,0;5.2282,-1.377,0;4.5001,-.5161,0;4.0832,-.026,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;1.9421,-1.8506,0;2.3581,-2.3403,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;-.5028,1.5167,0;-.0108,1.1321,0;.0093,-1.1339,0;-.474,-1.5284,0;3.8739,-2.3597,0;4.4124,-5.3593,0;4.6813,-6.8473,0;-1.7209,1.7398,0;4.8509,-8.4815,0;4.0175,-11.6561,0;3.1527,-11.1539,0;3.334,-11.8374,0;3.453,-3.7995,0;4.0968,-4.5647,0;3.3923,-4.504,0;1.1463,-.7263,0;1.496,-1.6631,0;.8527,-1.3696,0;5.84,-.7761,0;5.193,-.0136,0;5.8978,-.0714,0;2.6457,-5.1144,0;2.3037,-6.0541,0;2.0049,-5.4132,0;4.4015,-5.6072,0;5.3855,-5.4288,0;4.9827,-6.0099,0;5.6801,-9.2791,0;6.3631,-9.4621,0;6.5461,-8.7791,0;7.0536,-7.3851,0;6.7117,-6.4453,0;7.3525,-6.7442,0;-1.6904,-1.7806,0;
Duplicates	CHEMBL5193270_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193270_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193270_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193270_p7.sdf