CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193652_p7 (2536170)

Formula C₃₉H₆₃N₂O₃

MW 607.94

InChIKey HKOFPJAHUQDSDR-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 4

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 8.29

logP 8.1774

PSA 51.05

MR 189.085

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.52677

PM7_Total_Energy_ev -6894.08768

PM7_Electronic_Energy_ev -91736.63107

PM7_Dipole_Debye 25.2971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.975

PM7_LUMO_Energy_ev -3.473

PM7_COSMO_Area_square_ang 557.26

PM7_COSMO_Volue_cubic_ang 800.38

PM7_Electron_Affinity_ev 3.473

PM7_Ionization_Energy_ev 10.975

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -7.224

PM7_Electronigativity_ev 7.224

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 6.956301786190349

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

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N6CC7CC[NH+](C6)CC7)C)C

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

InChI 1/C39H62N2O3/c1-25-11-18-39(34(43)41-23-28-14-21-40(24-41)22-15-28)20-19-37(7)29(33(39)26(25)2)9-10-31-36(6)16-13-32(44-27(3)42)35(4,5)30(36)12-17-38(31,37)8/h9,25-26,28,30-33H,10-24H2,1-8H3/p+1/fC39H63N2O3/h40H/q+1

InChI_3D 1S/C39H62N2O3/c1-25-11-18-39(34(43)41-23-28-14-21-40(24-41)22-15-28)20-19-37(7)29(33(39)26(25)2)9-10-31-36(6)16-13-32(44-27(3)42)35(4,5)30(36)12-17-38(31,37)8/h9,25-26,28,30-33H,10-24H2,1-8H3/p+1/t25-,26+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1

AuxInfo 1/1/N:33,34,32,38,39,36,35,37,1,5,7,6,8,14,15,13,12,10,9,11,16,17,18,19,24,25,4,23,2,22,21,26,20,3,31,29,27,30,28,41,40,43,42,44/E:(4,5)(14,15)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;;;s14;s15;;;s2;s5;s6;s14s15s18;s7;s20s24;s8;s2s9;s3s10s11s20;s13s21s22;s12s21s27;s22s26;s4;s24;s25;s27;s29;s30;s31;s31;s3s18s19;s16s17s19;d3;d4;s4s26;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;s21;s22;s23;s24;s25;s26;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:4.4401,-2.3563,0;3.4301,-2.3701,0;1,.0094,0;7.8474,-8.2614,0;4.9596,-3.2244,0;3.4666,-5.8772,0;1.876,.2722,0;6.4934,-5.8249,0;1.9018,-3.2695,0;1.3686,-.6156,0;1.3841,-2.3862,0;2.9515,-5.004,0;5.9774,-4.9667,0;-2.4852,.5367,0;-.8742,.5363,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;2.9133,-1.4923,0;4.4632,-4.1148,0;4.4857,-5.8593,0;-1.604,1.2537,0;2.9007,.2753,0;3.416,-.604,0;6.0041,-6.7074,0;2.9315,-3.2548,0;1.8891,-1.4979,0;4.9775,-4.9824,0;3.4493,-4.123,0;4.9991,-6.7209,0;8.7924,-8.5883,0;2.5896,1.9975,0;4.7485,.5304,0;3.9315,-3.2425,0;5.4896,-5.8413,0;3.9568,-4.9847,0;5.3263,-8.4401,0;3.363,-7.3419,0;;-1.5837,-1.2921,0;1.4918,.88,0;7.0917,-8.9164,0;7.6579,-7.2795,0;4.6837,-1.9197,0;5.3376,-2.8971,0;5.3475,-3.5399,0;3.5607,-6.3682,0;2.9988,-6.0538,0;1.4055,.4414,0;1.9611,.7649,0;6.8707,-5.4968,0;6.882,-6.1395,0;1.9944,-3.7609,0;1.4335,-3.4448,0;.9881,-.9399,0;.9836,-.2965,0;1.0032,-2.7101,0;.999,-2.0674,0;2.5715,-5.3289,0;2.5655,-4.6862,0;5.8825,-4.4758,0;6.4443,-4.7877,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-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;2.6663,-1.9271,0;4.9632,-4.1082,0;4.9857,-5.8527,0;-1.7209,1.7398,0;3.3696,.4488,0;3.8015,-.9224,0;5.9245,-7.201,0;8.629,-9.0608,0;8.9559,-8.1157,0;9.265,-8.7517,0;2.0976,1.9086,0;3.0816,2.0864,0;2.5007,2.4895,0;5.0726,.1497,0;4.4243,.9111,0;5.1292,.8545,0;3.9254,-2.7426,0;3.9376,-3.7425,0;4.4314,-3.2364,0;5.0602,-6.0974,0;5.9191,-5.5852,0;5.7457,-6.2708,0;4.3876,-4.7309,0;3.526,-5.2384,0;4.2105,-5.4155,0;4.8352,-8.5336,0;5.8175,-8.3466,0;5.4198,-8.9313,0;3.5404,-7.8093,0;3.1856,-6.8744,0;2.8955,-7.5193,0;-1.6904,-1.7806,0;

Duplicates CHEMBL5193652_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193652_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193652_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193652_p7.sdf

Formula	C₃₉H₆₃N₂O₃
MW	607.94
InChIKey	HKOFPJAHUQDSDR-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	4
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	8.29
logP	8.1774
PSA	51.05
MR	189.085
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.52677
PM7_Total_Energy_ev	-6894.08768
PM7_Electronic_Energy_ev	-91736.63107
PM7_Dipole_Debye	25.2971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.975
PM7_LUMO_Energy_ev	-3.473
PM7_COSMO_Area_square_ang	557.26
PM7_COSMO_Volue_cubic_ang	800.38
PM7_Electron_Affinity_ev	3.473
PM7_Ionization_Energy_ev	10.975
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-7.224
PM7_Electronigativity_ev	7.224
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	6.956301786190349
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-(3-aza-1-azoniabicyclo[3.2.2]nonane-3-carbonyl)-4,4,6~{a},6~{b},11,12,14~{b}-heptamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N6CC7CC[NH+](C6)CC7)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)N1C[C@@H]2CC[N@H+](C1)CC2)C)C
InChI	1/C39H62N2O3/c1-25-11-18-39(34(43)41-23-28-14-21-40(24-41)22-15-28)20-19-37(7)29(33(39)26(25)2)9-10-31-36(6)16-13-32(44-27(3)42)35(4,5)30(36)12-17-38(31,37)8/h9,25-26,28,30-33H,10-24H2,1-8H3/p+1/fC39H63N2O3/h40H/q+1
InChI_3D	1S/C39H62N2O3/c1-25-11-18-39(34(43)41-23-28-14-21-40(24-41)22-15-28)20-19-37(7)29(33(39)26(25)2)9-10-31-36(6)16-13-32(44-27(3)42)35(4,5)30(36)12-17-38(31,37)8/h9,25-26,28,30-33H,10-24H2,1-8H3/p+1/t25-,26+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1
AuxInfo	1/1/N:33,34,32,38,39,36,35,37,1,5,7,6,8,14,15,13,12,10,9,11,16,17,18,19,24,25,4,23,2,22,21,26,20,3,31,29,27,30,28,41,40,43,42,44/E:(4,5)(14,15)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;;;s14;s15;;;s2;s5;s6;s14s15s18;s7;s20s24;s8;s2s9;s3s10s11s20;s13s21s22;s12s21s27;s22s26;s4;s24;s25;s27;s29;s30;s31;s31;s3s18s19;s16s17s19;d3;d4;s4s26;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;s21;s22;s23;s24;s25;s26;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:4.4401,-2.3563,0;3.4301,-2.3701,0;1,.0094,0;7.8474,-8.2614,0;4.9596,-3.2244,0;3.4666,-5.8772,0;1.876,.2722,0;6.4934,-5.8249,0;1.9018,-3.2695,0;1.3686,-.6156,0;1.3841,-2.3862,0;2.9515,-5.004,0;5.9774,-4.9667,0;-2.4852,.5367,0;-.8742,.5363,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;2.9133,-1.4923,0;4.4632,-4.1148,0;4.4857,-5.8593,0;-1.604,1.2537,0;2.9007,.2753,0;3.416,-.604,0;6.0041,-6.7074,0;2.9315,-3.2548,0;1.8891,-1.4979,0;4.9775,-4.9824,0;3.4493,-4.123,0;4.9991,-6.7209,0;8.7924,-8.5883,0;2.5896,1.9975,0;4.7485,.5304,0;3.9315,-3.2425,0;5.4896,-5.8413,0;3.9568,-4.9847,0;5.3263,-8.4401,0;3.363,-7.3419,0;;-1.5837,-1.2921,0;1.4918,.88,0;7.0917,-8.9164,0;7.6579,-7.2795,0;4.6837,-1.9197,0;5.3376,-2.8971,0;5.3475,-3.5399,0;3.5607,-6.3682,0;2.9988,-6.0538,0;1.4055,.4414,0;1.9611,.7649,0;6.8707,-5.4968,0;6.882,-6.1395,0;1.9944,-3.7609,0;1.4335,-3.4448,0;.9881,-.9399,0;.9836,-.2965,0;1.0032,-2.7101,0;.999,-2.0674,0;2.5715,-5.3289,0;2.5655,-4.6862,0;5.8825,-4.4758,0;6.4443,-4.7877,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-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;2.6663,-1.9271,0;4.9632,-4.1082,0;4.9857,-5.8527,0;-1.7209,1.7398,0;3.3696,.4488,0;3.8015,-.9224,0;5.9245,-7.201,0;8.629,-9.0608,0;8.9559,-8.1157,0;9.265,-8.7517,0;2.0976,1.9086,0;3.0816,2.0864,0;2.5007,2.4895,0;5.0726,.1497,0;4.4243,.9111,0;5.1292,.8545,0;3.9254,-2.7426,0;3.9376,-3.7425,0;4.4314,-3.2364,0;5.0602,-6.0974,0;5.9191,-5.5852,0;5.7457,-6.2708,0;4.3876,-4.7309,0;3.526,-5.2384,0;4.2105,-5.4155,0;4.8352,-8.5336,0;5.8175,-8.3466,0;5.4198,-8.9313,0;3.5404,-7.8093,0;3.1856,-6.8744,0;2.8955,-7.5193,0;-1.6904,-1.7806,0;
Duplicates	CHEMBL5193652_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193652_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193652_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193652_p7.sdf