CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193760_p0 (2536298)

Formula C₃₉H₆₂N₂O₃

MW 606.93

InChIKey PXWXCRWPZKSWSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.6

logP 8.1073

PSA 49.85

MR 187.862

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.41274

PM7_Total_Energy_ev -6887.15798

PM7_Electronic_Energy_ev -90902.95151

PM7_Dipole_Debye 6.81107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev 1.232

PM7_COSMO_Area_square_ang 553.87

PM7_COSMO_Volue_cubic_ang 797.59

PM7_Electron_Affinity_ev -1.232

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -3.709

PM7_Electronigativity_ev 3.709

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 1.3920948188625784

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N6CC7CCN(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]2CC(C)(C)CC1)C(=O)N1C[C@@H]2CCN(C1)CC2)C)C

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

InChI_3D 1S/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-23-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-27-13-21-40(25-41)22-14-27/h9,27,29-32H,10-25H2,1-8H3/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1

AuxInfo 1/0/N:32,36,37,38,39,34,33,35,1,5,6,7,14,15,12,11,13,8,10,9,17,18,16,19,20,4,24,2,21,23,22,25,3,30,31,28,26,29,27,41,40,43,42,44/E:(2,3)(4,5)(13,14)(21,22)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;;s14;s15;;;s2s16;s5;s6;s14s15s19;s7;s2s8;s3s9s10s21;s12s22s23;s11s22s26;s13s16;s23s25;s4;s26;s28;s29;s30;s30;s31;s31;s3s19s20;s17s18s20;d3;d4;s4s25;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:3.1747,-4.1286,0;2.6567,-3.2616,0;1.7499,.0164,0;-.2276,-10.0365,0;2.6839,-5.0133,0;-.3599,-5.0507,0;1.2022,-7.6438,0;1.1124,-2.3898,0;1.6173,-1.4991,0;3.1418,-.5983,0;.1376,-4.1674,0;1.6863,-6.7672,0;4.1643,-.5925,0;-2.4852,.5367,0;-.8742,.5363,0;4.1778,-2.3642,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;3.1572,-2.3744,0;1.6646,-5.03,0;.1663,-5.9237,0;-1.604,1.2537,0;.1933,-7.6626,0;1.6412,-3.2735,0;2.6391,-1.4909,0;1.1715,-5.9098,0;1.1493,-4.1566,0;4.6806,-1.4776,0;-.3221,-6.7998,0;-1.1731,-9.7109,0;2.1529,-4.1326,0;.685,-6.7834,0;.6581,-5.0276,0;6.0149,-.3453,0;6.0286,-2.5936,0;-1.6457,-7.9445,0;-1.6793,-5.6951,0;;-1.5837,-1.2921,0;2.2418,.887,0;-.0369,-11.0182,0;.5271,-9.3805,0;3.6747,-4.1206,0;3.1566,-5.1763,0;2.6053,-5.507,0;-.7377,-5.3783,0;-.7472,-4.7345,0;1.6752,-7.8059,0;1.1247,-8.1377,0;.7336,-2.7161,0;.726,-2.0724,0;1.1461,-1.3318,0;1.7002,-1.006,0;2.6704,-.4316,0;3.2249,-.1053,0;-.3341,-4.0014,0;.2191,-3.6741,0;2.0635,-6.439,0;2.0751,-7.0815,0;4.0749,-.1005,0;4.6333,-.4192,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;4.6491,-2.5312,0;4.0955,-2.8574,0;-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;2.6572,-2.3786,0;1.9209,-5.4593,0;.4225,-6.353,0;-1.7209,1.7398,0;-.2737,-7.8412,0;-1.3359,-10.1836,0;-1.0103,-9.2381,0;-1.6459,-9.5481,0;2.5825,-3.8768,0;1.7234,-4.3885,0;2.4088,-4.5622,0;1.1218,-7.0267,0;.2481,-6.5401,0;.4417,-7.2202,0;1.0936,-5.2733,0;.2226,-4.782,0;.4124,-5.4631,0;6.3384,-.7266,0;5.6914,.0359,0;6.3961,-.0218,0;6.3474,-2.2084,0;5.7097,-2.9787,0;6.4137,-2.9124,0;-1.3187,-8.3227,0;-1.9728,-7.5663,0;-2.0239,-8.2716,0;-1.3637,-5.3073,0;-1.995,-6.0829,0;-2.0671,-5.3795,0;

Duplicates CHEMBL5193760_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193760_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193760_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193760_p0.sdf

Formula	C₃₉H₆₂N₂O₃
MW	606.93
InChIKey	PXWXCRWPZKSWSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.6
logP	8.1073
PSA	49.85
MR	187.862
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.41274
PM7_Total_Energy_ev	-6887.15798
PM7_Electronic_Energy_ev	-90902.95151
PM7_Dipole_Debye	6.81107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	1.232
PM7_COSMO_Area_square_ang	553.87
PM7_COSMO_Volue_cubic_ang	797.59
PM7_Electron_Affinity_ev	-1.232
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-3.709
PM7_Electronigativity_ev	3.709
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	1.3920948188625784
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-(1,3-diazabicyclo[3.2.2]nonane-3-carbonyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl] acetate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N6CC7CCN(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]2CC(C)(C)CC1)C(=O)N1C[C@@H]2CCN(C1)CC2)C)C
InChI	1/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-23-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-27-13-21-40(25-41)22-14-27/h9,27,29-32H,10-25H2,1-8H3
InChI_3D	1S/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-23-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-27-13-21-40(25-41)22-14-27/h9,27,29-32H,10-25H2,1-8H3/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1
AuxInfo	1/0/N:32,36,37,38,39,34,33,35,1,5,6,7,14,15,12,11,13,8,10,9,17,18,16,19,20,4,24,2,21,23,22,25,3,30,31,28,26,29,27,41,40,43,42,44/E:(2,3)(4,5)(13,14)(21,22)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;;s14;s15;;;s2s16;s5;s6;s14s15s19;s7;s2s8;s3s9s10s21;s12s22s23;s11s22s26;s13s16;s23s25;s4;s26;s28;s29;s30;s30;s31;s31;s3s19s20;s17s18s20;d3;d4;s4s25;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:3.1747,-4.1286,0;2.6567,-3.2616,0;1.7499,.0164,0;-.2276,-10.0365,0;2.6839,-5.0133,0;-.3599,-5.0507,0;1.2022,-7.6438,0;1.1124,-2.3898,0;1.6173,-1.4991,0;3.1418,-.5983,0;.1376,-4.1674,0;1.6863,-6.7672,0;4.1643,-.5925,0;-2.4852,.5367,0;-.8742,.5363,0;4.1778,-2.3642,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;3.1572,-2.3744,0;1.6646,-5.03,0;.1663,-5.9237,0;-1.604,1.2537,0;.1933,-7.6626,0;1.6412,-3.2735,0;2.6391,-1.4909,0;1.1715,-5.9098,0;1.1493,-4.1566,0;4.6806,-1.4776,0;-.3221,-6.7998,0;-1.1731,-9.7109,0;2.1529,-4.1326,0;.685,-6.7834,0;.6581,-5.0276,0;6.0149,-.3453,0;6.0286,-2.5936,0;-1.6457,-7.9445,0;-1.6793,-5.6951,0;;-1.5837,-1.2921,0;2.2418,.887,0;-.0369,-11.0182,0;.5271,-9.3805,0;3.6747,-4.1206,0;3.1566,-5.1763,0;2.6053,-5.507,0;-.7377,-5.3783,0;-.7472,-4.7345,0;1.6752,-7.8059,0;1.1247,-8.1377,0;.7336,-2.7161,0;.726,-2.0724,0;1.1461,-1.3318,0;1.7002,-1.006,0;2.6704,-.4316,0;3.2249,-.1053,0;-.3341,-4.0014,0;.2191,-3.6741,0;2.0635,-6.439,0;2.0751,-7.0815,0;4.0749,-.1005,0;4.6333,-.4192,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;4.6491,-2.5312,0;4.0955,-2.8574,0;-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;2.6572,-2.3786,0;1.9209,-5.4593,0;.4225,-6.353,0;-1.7209,1.7398,0;-.2737,-7.8412,0;-1.3359,-10.1836,0;-1.0103,-9.2381,0;-1.6459,-9.5481,0;2.5825,-3.8768,0;1.7234,-4.3885,0;2.4088,-4.5622,0;1.1218,-7.0267,0;.2481,-6.5401,0;.4417,-7.2202,0;1.0936,-5.2733,0;.2226,-4.782,0;.4124,-5.4631,0;6.3384,-.7266,0;5.6914,.0359,0;6.3961,-.0218,0;6.3474,-2.2084,0;5.7097,-2.9787,0;6.4137,-2.9124,0;-1.3187,-8.3227,0;-1.9728,-7.5663,0;-2.0239,-8.2716,0;-1.3637,-5.3073,0;-1.995,-6.0829,0;-2.0671,-5.3795,0;
Duplicates	CHEMBL5193760_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193760_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193760_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193760_p0.sdf