CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186675_p7 (2528544)

Formula C₃₈H₆₂NO₅

MW 612.91

InChIKey LFCYDGZSKUEOLB-FTVQVDAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 111

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.41

logP 7.3376

PSA 77.27

MR 181.828

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.6226

PM7_Total_Energy_ev -7162.68505

PM7_Electronic_Energy_ev -95271.83239

PM7_Dipole_Debye 15.14988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.149

PM7_LUMO_Energy_ev -3.41

PM7_COSMO_Area_square_ang 539.78

PM7_COSMO_Volue_cubic_ang 799.58

PM7_Electron_Affinity_ev 3.41

PM7_Ionization_Energy_ev 11.149

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -7.2795

PM7_Electronigativity_ev 7.2795

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 6.847282626954387

OPENEYE_Name methyl (1~{S},2~{S})-1-[2-[(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carbonyl]oxyethyl]pyrrolidin-1-ium-2-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCC[NH+]6CCCC6C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@@H]1CCC[N@H+]1CCOC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C

InChI 1/C38H61NO5/c1-24-13-18-38(33(42)44-23-22-39-21-9-10-27(39)32(41)43-8)20-19-36(6)26(31(38)25(24)2)11-12-29-35(5)16-15-30(40)34(3,4)28(35)14-17-37(29,36)7/h11,24-25,27-31,40H,9-10,12-23H2,1-8H3/p+1/fC38H62NO5/h39H/q+1

InChI_3D 1S/C38H61NO5/c1-24-13-18-38(33(42)44-23-22-39-21-9-10-27(39)32(41)43-8)20-19-36(6)26(31(38)25(24)2)11-12-29-35(5)16-15-30(40)34(3,4)28(35)14-17-37(29,36)7/h11,24-25,27-31,40H,9-10,12-23H2,1-8H3/p+1/t24-,25+,27+,28+,29-,30+,31+,35+,36-,37-,38+/m1/s1

AuxInfo 1/1/N:29,30,34,35,32,31,33,36,6,7,1,5,9,8,10,15,14,12,11,13,16,37,38,21,22,2,18,20,19,23,17,3,4,28,26,24,27,25,39,42,40,41,43,44/E:(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;;;;s9;s11;s8;s10;s6;s2;s3s7;s5;s8;s9;s17s21;s10;s2s11;s4s12s13s17;s15s19s20;s14s19s24;s20s23;s21;s22;s24;s26;s27;s28;s28;;;s37;s16s18s37;d3;d4;s23;s3s36;s4s38;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;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s42;s39;/rC:-3.9359,9.05,0;-3.2542,8.3046,0;1.8142,1.8173,0;-1.7075,5.2757,0;-3.6328,10.0151,0;;1.0015,0,0;-.6586,10.6633,0;-4.195,5.3871,0;-2.7098,12.8897,0;-1.5663,7.7608,0;-3.1945,5.5982,0;-1.882,6.7869,0;-.9685,9.6981,0;-3.0078,11.9337,0;-.3065,.9518,0;-3.5664,7.335,0;1.3133,.9518,0;-2.6376,10.2363,0;-1.3494,11.4127,0;-4.8785,6.1505,0;-4.5641,7.12,0;-1.7252,13.1108,0;-2.2619,8.5203,0;-2.8813,6.5736,0;-2.3314,11.1972,0;-1.9574,9.4842,0;-1.047,12.3691,0;-5.9582,4.7733,0;-6.2974,7.3613,0;-2.9358,9.2591,0;-2.0302,12.1508,0;-1.6511,10.4362,0;.0197,13.7564,0;.5045,11.5596,0;1.8161,3.5493,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;2.8142,1.8162,0;-.7298,5.4857,0;-2.3973,14.7266,0;1.3151,2.6838,0;-2.0145,4.3239,0;-4.4241,8.9417,0;-4.1286,10.08,0;-3.655,10.5147,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.3543,11.0601,0;-.2156,10.4313,0;-4.0086,4.9231,0;-4.6196,5.1231,0;-3.2057,12.9534,0;-2.733,13.3891,0;-1.2608,8.1566,0;-1.1241,7.5275,0;-2.6992,5.5296,0;-3.1769,5.0985,0;-1.3868,6.7177,0;-1.8642,6.2872,0;-.4731,9.6302,0;-.9493,9.1984,0;-3.3115,11.5365,0;-3.4519,12.1635,0;-.7634,.7487,0;-.5571,1.3845,0;-3.0774,7.4395,0;1.7697,.7476,0;-2.9749,10.6054,0;-1.6867,11.7819,0;-5.3199,6.3855,0;-4.5826,7.6197,0;-1.3035,13.3796,0;-5.5647,4.4648,0;-6.3517,5.0818,0;-6.2667,4.3798,0;-6.3664,6.8661,0;-6.2285,7.8565,0;-6.7927,7.4302,0;-3.3052,8.9222,0;-2.5663,9.5961,0;-3.2727,9.6286,0;-2.507,12.3013,0;-1.5534,12.0002,0;-1.8796,12.6275,0;-2.1271,10.5893,0;-1.1752,10.283,0;-1.498,10.9121,0;-.3766,14.0612,0;.4161,13.4516,0;.3245,14.1528,0;.7358,12.0029,0;.2732,11.1163,0;.9478,11.3283,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.7146,3.2469,0;-.9729,3.9176,0;-2.0935,15.1237,0;.835,1.9145,0;

Duplicates CHEMBL5186675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p7.sdf

Formula	C₃₈H₆₂NO₅
MW	612.91
InChIKey	LFCYDGZSKUEOLB-FTVQVDAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	111
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.41
logP	7.3376
PSA	77.27
MR	181.828
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.6226
PM7_Total_Energy_ev	-7162.68505
PM7_Electronic_Energy_ev	-95271.83239
PM7_Dipole_Debye	15.14988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.149
PM7_LUMO_Energy_ev	-3.41
PM7_COSMO_Area_square_ang	539.78
PM7_COSMO_Volue_cubic_ang	799.58
PM7_Electron_Affinity_ev	3.41
PM7_Ionization_Energy_ev	11.149
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-7.2795
PM7_Electronigativity_ev	7.2795
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	6.847282626954387
OPENEYE_Name	methyl (1~{S},2~{S})-1-[2-[(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carbonyl]oxyethyl]pyrrolidin-1-ium-2-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCC[NH+]6CCCC6C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@@H]1CCC[N@H+]1CCOC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C
InChI	1/C38H61NO5/c1-24-13-18-38(33(42)44-23-22-39-21-9-10-27(39)32(41)43-8)20-19-36(6)26(31(38)25(24)2)11-12-29-35(5)16-15-30(40)34(3,4)28(35)14-17-37(29,36)7/h11,24-25,27-31,40H,9-10,12-23H2,1-8H3/p+1/fC38H62NO5/h39H/q+1
InChI_3D	1S/C38H61NO5/c1-24-13-18-38(33(42)44-23-22-39-21-9-10-27(39)32(41)43-8)20-19-36(6)26(31(38)25(24)2)11-12-29-35(5)16-15-30(40)34(3,4)28(35)14-17-37(29,36)7/h11,24-25,27-31,40H,9-10,12-23H2,1-8H3/p+1/t24-,25+,27+,28+,29-,30+,31+,35+,36-,37-,38+/m1/s1
AuxInfo	1/1/N:29,30,34,35,32,31,33,36,6,7,1,5,9,8,10,15,14,12,11,13,16,37,38,21,22,2,18,20,19,23,17,3,4,28,26,24,27,25,39,42,40,41,43,44/E:(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;;;;s9;s11;s8;s10;s6;s2;s3s7;s5;s8;s9;s17s21;s10;s2s11;s4s12s13s17;s15s19s20;s14s19s24;s20s23;s21;s22;s24;s26;s27;s28;s28;;;s37;s16s18s37;d3;d4;s23;s3s36;s4s38;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;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s42;s39;/rC:-3.9359,9.05,0;-3.2542,8.3046,0;1.8142,1.8173,0;-1.7075,5.2757,0;-3.6328,10.0151,0;;1.0015,0,0;-.6586,10.6633,0;-4.195,5.3871,0;-2.7098,12.8897,0;-1.5663,7.7608,0;-3.1945,5.5982,0;-1.882,6.7869,0;-.9685,9.6981,0;-3.0078,11.9337,0;-.3065,.9518,0;-3.5664,7.335,0;1.3133,.9518,0;-2.6376,10.2363,0;-1.3494,11.4127,0;-4.8785,6.1505,0;-4.5641,7.12,0;-1.7252,13.1108,0;-2.2619,8.5203,0;-2.8813,6.5736,0;-2.3314,11.1972,0;-1.9574,9.4842,0;-1.047,12.3691,0;-5.9582,4.7733,0;-6.2974,7.3613,0;-2.9358,9.2591,0;-2.0302,12.1508,0;-1.6511,10.4362,0;.0197,13.7564,0;.5045,11.5596,0;1.8161,3.5493,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;2.8142,1.8162,0;-.7298,5.4857,0;-2.3973,14.7266,0;1.3151,2.6838,0;-2.0145,4.3239,0;-4.4241,8.9417,0;-4.1286,10.08,0;-3.655,10.5147,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.3543,11.0601,0;-.2156,10.4313,0;-4.0086,4.9231,0;-4.6196,5.1231,0;-3.2057,12.9534,0;-2.733,13.3891,0;-1.2608,8.1566,0;-1.1241,7.5275,0;-2.6992,5.5296,0;-3.1769,5.0985,0;-1.3868,6.7177,0;-1.8642,6.2872,0;-.4731,9.6302,0;-.9493,9.1984,0;-3.3115,11.5365,0;-3.4519,12.1635,0;-.7634,.7487,0;-.5571,1.3845,0;-3.0774,7.4395,0;1.7697,.7476,0;-2.9749,10.6054,0;-1.6867,11.7819,0;-5.3199,6.3855,0;-4.5826,7.6197,0;-1.3035,13.3796,0;-5.5647,4.4648,0;-6.3517,5.0818,0;-6.2667,4.3798,0;-6.3664,6.8661,0;-6.2285,7.8565,0;-6.7927,7.4302,0;-3.3052,8.9222,0;-2.5663,9.5961,0;-3.2727,9.6286,0;-2.507,12.3013,0;-1.5534,12.0002,0;-1.8796,12.6275,0;-2.1271,10.5893,0;-1.1752,10.283,0;-1.498,10.9121,0;-.3766,14.0612,0;.4161,13.4516,0;.3245,14.1528,0;.7358,12.0029,0;.2732,11.1163,0;.9478,11.3283,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.7146,3.2469,0;-.9729,3.9176,0;-2.0935,15.1237,0;.835,1.9145,0;
Duplicates	CHEMBL5186675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p7.sdf