CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199305_p0 (2542264)

Formula C₃₈H₆₀N₂O₄

MW 608.9

InChIKey ZACXSCQFAMCFHX-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.73

logP 6.9761

PSA 66.92

MR 183.989

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.08286

PM7_Total_Energy_ev -7033.04109

PM7_Electronic_Energy_ev -90386.6269

PM7_Dipole_Debye 6.75282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 552.13

PM7_COSMO_Volue_cubic_ang 790.46

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -3.904

PM7_Electronigativity_ev 3.904

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 1.5654494658997535

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}~{S})-1-acetyl-3~{a}-(1,3-diazabicyclo[3.2.2]nonane-3-carbonyl)-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(=O)(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)N6CC7CCN(C6)CC7)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(=O)C)C(=O)N1C[C@@H]2CCN(C1)CC2)C)C

InChI 1/C38H60N2O4/c1-24(41)27-10-17-38(33(43)40-22-26-13-20-39(23-40)21-14-26)19-18-36(6)28(32(27)38)8-9-30-35(5)15-12-31(44-25(2)42)34(3,4)29(35)11-16-37(30,36)7/h26-32H,8-23H2,1-7H3

InChI_3D 1S/C38H60N2O4/c1-24(41)27-10-17-38(33(43)40-22-26-13-20-39(23-40)21-14-26)19-18-36(6)28(32(27)38)8-9-30-35(5)15-12-31(44-25(2)42)34(3,4)29(35)11-16-37(30,36)7/h26-32H,8-23H2,1-7H3/t27-,28+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1

AuxInfo 1/0/N:32,33,37,38,35,34,36,5,6,4,7,8,14,15,12,11,9,13,10,16,17,18,19,1,3,24,20,21,23,22,26,25,2,31,29,28,30,27,40,39,41,43,42,44/E:(3,4)(13,14)(20,21)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s4;;s7;s8;s10;;;s14;s15;;;s1s4;s5;s6;s7;s14s15s18;s20s21;s8;s2s9s10s25;s13s21;s12s22s23;s11s22s28;s23s26;s1;s3;s28;s29;s30;s31;s31;s2s18s19;s16s17s19;d1;d2;d3;s3s26;s4;s4;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;/rC:1.3021,-4.502,0;1.7499,.0164,0;11.2224,-3.9684,0;1.4468,-2.5848,0;4.465,-3.4056,0;5.4605,-3.5008,0;7.2011,-1.0573,0;8.4469,-3.7864,0;1.6456,-1.6048,0;3.2193,-.6765,0;6.2056,-.9621,0;7.4514,-3.6912,0;4.2147,-.7717,0;-2.4852,.5367,0;-.8742,.5363,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;2.3175,-3.0767,0;4.0498,-2.4959,0;6.0407,-2.6863,0;7.6163,-1.967,0;-1.604,1.2537,0;3.0543,-2.4006,0;9.0271,-2.972,0;2.6391,-1.4909,0;4.63,-1.6814,0;7.0361,-2.7815,0;5.6254,-1.7766,0;8.6118,-2.0623,0;1.7174,-5.4117,0;11.9238,-4.6812,0;5.0452,-2.5911,0;6.6209,-1.8718,0;4.8987,-.1846,0;10.3058,-1.623,0;8.4734,-.3177,0;;-1.5837,-1.2921,0;.3067,-4.4068,0;2.2418,.887,0;11.4891,-3.0046,0;10.2544,-4.2194,0;.9698,-2.4347,0;1.2477,-3.0435,0;3.981,-3.5311,0;4.5046,-3.904,0;5.3272,-3.9827,0;5.9119,-3.7158,0;7.6851,-.9319,0;7.1615,-.5589,0;8.3135,-4.2683,0;8.8983,-4.0014,0;1.6409,-1.1048,0;1.1478,-1.5571,0;3.3526,-.1946,0;2.7678,-.4615,0;6.3389,-.4802,0;5.7542,-.7471,0;6.9674,-3.8167,0;7.4909,-4.1897,0;4.6987,-.6462,0;4.1752,-.2732,0;-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;2.6921,-3.4078,0;3.8421,-2.041,0;6.2483,-3.1412,0;7.824,-2.4219,0;-1.7209,1.7398,0;3.2133,-2.8747,0;9.4389,-2.6885,0;2.1722,-5.2041,0;1.2625,-5.6194,0;1.925,-5.8666,0;12.2802,-4.3305,0;11.5674,-5.0319,0;12.2745,-5.0376,0;4.5904,-2.7987,0;5.5001,-2.3834,0;5.2529,-3.0459,0;6.166,-2.0795,0;7.0757,-1.6642,0;6.4133,-1.417,0;5.3536,.023,0;4.4439,-.3923,0;4.6911,.2702,0;10.4313,-2.107,0;10.1803,-1.139,0;10.7898,-1.4975,0;8.9718,-.2782,0;7.975,-.3573,0;8.4339,.1807,0;

Duplicates CHEMBL5199305_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199305_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199305_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199305_p0.sdf

Formula	C₃₈H₆₀N₂O₄
MW	608.9
InChIKey	ZACXSCQFAMCFHX-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.73
logP	6.9761
PSA	66.92
MR	183.989
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.08286
PM7_Total_Energy_ev	-7033.04109
PM7_Electronic_Energy_ev	-90386.6269
PM7_Dipole_Debye	6.75282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	552.13
PM7_COSMO_Volue_cubic_ang	790.46
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-3.904
PM7_Electronigativity_ev	3.904
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	1.5654494658997535
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}~{S})-1-acetyl-3~{a}-(1,3-diazabicyclo[3.2.2]nonane-3-carbonyl)-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(=O)(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)N6CC7CCN(C6)CC7)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(=O)C)C(=O)N1C[C@@H]2CCN(C1)CC2)C)C
InChI	1/C38H60N2O4/c1-24(41)27-10-17-38(33(43)40-22-26-13-20-39(23-40)21-14-26)19-18-36(6)28(32(27)38)8-9-30-35(5)15-12-31(44-25(2)42)34(3,4)29(35)11-16-37(30,36)7/h26-32H,8-23H2,1-7H3
InChI_3D	1S/C38H60N2O4/c1-24(41)27-10-17-38(33(43)40-22-26-13-20-39(23-40)21-14-26)19-18-36(6)28(32(27)38)8-9-30-35(5)15-12-31(44-25(2)42)34(3,4)29(35)11-16-37(30,36)7/h26-32H,8-23H2,1-7H3/t27-,28+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1
AuxInfo	1/0/N:32,33,37,38,35,34,36,5,6,4,7,8,14,15,12,11,9,13,10,16,17,18,19,1,3,24,20,21,23,22,26,25,2,31,29,28,30,27,40,39,41,43,42,44/E:(3,4)(13,14)(20,21)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s4;;s7;s8;s10;;;s14;s15;;;s1s4;s5;s6;s7;s14s15s18;s20s21;s8;s2s9s10s25;s13s21;s12s22s23;s11s22s28;s23s26;s1;s3;s28;s29;s30;s31;s31;s2s18s19;s16s17s19;d1;d2;d3;s3s26;s4;s4;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;/rC:1.3021,-4.502,0;1.7499,.0164,0;11.2224,-3.9684,0;1.4468,-2.5848,0;4.465,-3.4056,0;5.4605,-3.5008,0;7.2011,-1.0573,0;8.4469,-3.7864,0;1.6456,-1.6048,0;3.2193,-.6765,0;6.2056,-.9621,0;7.4514,-3.6912,0;4.2147,-.7717,0;-2.4852,.5367,0;-.8742,.5363,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;2.3175,-3.0767,0;4.0498,-2.4959,0;6.0407,-2.6863,0;7.6163,-1.967,0;-1.604,1.2537,0;3.0543,-2.4006,0;9.0271,-2.972,0;2.6391,-1.4909,0;4.63,-1.6814,0;7.0361,-2.7815,0;5.6254,-1.7766,0;8.6118,-2.0623,0;1.7174,-5.4117,0;11.9238,-4.6812,0;5.0452,-2.5911,0;6.6209,-1.8718,0;4.8987,-.1846,0;10.3058,-1.623,0;8.4734,-.3177,0;;-1.5837,-1.2921,0;.3067,-4.4068,0;2.2418,.887,0;11.4891,-3.0046,0;10.2544,-4.2194,0;.9698,-2.4347,0;1.2477,-3.0435,0;3.981,-3.5311,0;4.5046,-3.904,0;5.3272,-3.9827,0;5.9119,-3.7158,0;7.6851,-.9319,0;7.1615,-.5589,0;8.3135,-4.2683,0;8.8983,-4.0014,0;1.6409,-1.1048,0;1.1478,-1.5571,0;3.3526,-.1946,0;2.7678,-.4615,0;6.3389,-.4802,0;5.7542,-.7471,0;6.9674,-3.8167,0;7.4909,-4.1897,0;4.6987,-.6462,0;4.1752,-.2732,0;-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;2.6921,-3.4078,0;3.8421,-2.041,0;6.2483,-3.1412,0;7.824,-2.4219,0;-1.7209,1.7398,0;3.2133,-2.8747,0;9.4389,-2.6885,0;2.1722,-5.2041,0;1.2625,-5.6194,0;1.925,-5.8666,0;12.2802,-4.3305,0;11.5674,-5.0319,0;12.2745,-5.0376,0;4.5904,-2.7987,0;5.5001,-2.3834,0;5.2529,-3.0459,0;6.166,-2.0795,0;7.0757,-1.6642,0;6.4133,-1.417,0;5.3536,.023,0;4.4439,-.3923,0;4.6911,.2702,0;10.4313,-2.107,0;10.1803,-1.139,0;10.7898,-1.4975,0;8.9718,-.2782,0;7.975,-.3573,0;8.4339,.1807,0;
Duplicates	CHEMBL5199305_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199305_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199305_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199305_p0.sdf