CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186675_p0 (2528543)

Formula C₃₈H₆₁NO₅

MW 611.9

InChIKey LFCYDGZSKUEOLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.41

logP 7.1234

PSA 76.07

MR 180.865

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.32044

PM7_Total_Energy_ev -7155.07147

PM7_Electronic_Energy_ev -92577.41203

PM7_Dipole_Debye 5.82065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev 1.045

PM7_COSMO_Area_square_ang 554.57

PM7_COSMO_Volue_cubic_ang 802.82

PM7_Electron_Affinity_ev -1.045

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 10.021

PM7_Global_Hardness_ev 5.0105

PM7_Global_Softness_ev 0.19958088015168146

PM7_Chemical_Potential_ev -3.9655

PM7_Electronigativity_ev 3.9655

PM7_Back_Donation_Energy_ev -1.252625

PM7_Electrophilicity_ev 1.56922365532382

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]pyrrolidine-2-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCCN6CCCC6C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@@H]1CCCN1CCOC(=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

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/t24-,25+,27+,28+,29-,30+,31+,35+,36-,37-,38+/m1/s1

AuxInfo 1/0/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)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.2559,9.334,0;-1.2601,8.3239,0;2.2261,.5435,0;-.3706,5.0413,0;-2.1289,9.8452,0;;1.0015,0,0;-4.7673,8.3269,0;1.397,6.7951,0;-4.7439,11.3541,0;-2.1449,6.7871,0;.514,6.2792,0;-1.2567,6.2778,0;-3.8893,7.8202,0;-3.8808,10.8463,0;-.3065,.9518,0;-.3774,7.8155,0;1.3133,.9518,0;-3.0146,9.3403,0;-4.7591,9.3462,0;1.3903,7.8197,0;.5061,8.3266,0;-5.6217,10.8564,0;-2.1399,7.8169,0;-.3732,6.7913,0;-3.887,9.8463,0;-3.0131,8.3263,0;-5.6257,9.8513,0;3.1153,7.5251,0;1.6277,9.6699,0;-2.1372,8.8169,0;-4.7508,10.3502,0;-3.8795,8.8256,0;-7.3479,10.1622,0;-6.231,8.2094,0;3.949,.7215,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;2.3289,-.4512,0;-1.2358,4.5399,0;-6.2095,12.5047,0;3.0362,1.1299,0;.4962,4.5426,0;-.8216,9.5817,0;-1.8052,10.2263,0;-2.4481,10.2301,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.2593,8.4164,0;-4.9395,7.8575,0;1.5706,6.3262,0;1.8888,6.8849,0;-4.4194,11.7345,0;-5.0622,11.7397,0;-2.6371,6.875,0;-2.3157,6.3172,0;.1933,5.8956,0;.8368,5.8973,0;-1.5769,5.8939,0;-.9342,5.8957,0;-4.2106,7.4371,0;-3.5678,7.4373,0;-3.3891,10.7561,0;-3.7063,11.3149,0;-.7634,.7487,0;-.5571,1.3845,0;-.8098,7.5644,0;1.5638,1.3845,0;-3.0127,9.8403,0;-4.7573,9.8462,0;1.5593,8.2903,0;.184,8.7091,0;-6.1146,10.7721,0;3.0311,7.0322,0;3.1995,8.018,0;3.6082,7.4409,0;2.0115,9.3494,0;1.244,9.9903,0;1.9482,10.0536,0;-1.6372,8.8156,0;-2.6372,8.8183,0;-2.1359,9.3169,0;-4.4988,10.7821,0;-5.0027,9.9184,0;-5.1826,10.6022,0;-4.1292,8.3924,0;-3.6299,9.2588,0;-4.3128,9.0752,0;-7.259,10.6542,0;-7.4367,9.6701,0;-7.8399,10.251,0;-6.7001,8.3823,0;-5.7618,8.0364,0;-6.4039,7.7402,0;4.1532,1.1779,0;3.7448,.2651,0;4.4054,.5174,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-6.7014,12.5947,0;

Duplicates CHEMBL5186675_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p0.sdf

Formula	C₃₈H₆₁NO₅
MW	611.9
InChIKey	LFCYDGZSKUEOLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.41
logP	7.1234
PSA	76.07
MR	180.865
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.32044
PM7_Total_Energy_ev	-7155.07147
PM7_Electronic_Energy_ev	-92577.41203
PM7_Dipole_Debye	5.82065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	1.045
PM7_COSMO_Area_square_ang	554.57
PM7_COSMO_Volue_cubic_ang	802.82
PM7_Electron_Affinity_ev	-1.045
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	10.021
PM7_Global_Hardness_ev	5.0105
PM7_Global_Softness_ev	0.19958088015168146
PM7_Chemical_Potential_ev	-3.9655
PM7_Electronigativity_ev	3.9655
PM7_Back_Donation_Energy_ev	-1.252625
PM7_Electrophilicity_ev	1.56922365532382
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]pyrrolidine-2-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCCN6CCCC6C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@@H]1CCCN1CCOC(=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
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/t24-,25+,27+,28+,29-,30+,31+,35+,36-,37-,38+/m1/s1
AuxInfo	1/0/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)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.2559,9.334,0;-1.2601,8.3239,0;2.2261,.5435,0;-.3706,5.0413,0;-2.1289,9.8452,0;;1.0015,0,0;-4.7673,8.3269,0;1.397,6.7951,0;-4.7439,11.3541,0;-2.1449,6.7871,0;.514,6.2792,0;-1.2567,6.2778,0;-3.8893,7.8202,0;-3.8808,10.8463,0;-.3065,.9518,0;-.3774,7.8155,0;1.3133,.9518,0;-3.0146,9.3403,0;-4.7591,9.3462,0;1.3903,7.8197,0;.5061,8.3266,0;-5.6217,10.8564,0;-2.1399,7.8169,0;-.3732,6.7913,0;-3.887,9.8463,0;-3.0131,8.3263,0;-5.6257,9.8513,0;3.1153,7.5251,0;1.6277,9.6699,0;-2.1372,8.8169,0;-4.7508,10.3502,0;-3.8795,8.8256,0;-7.3479,10.1622,0;-6.231,8.2094,0;3.949,.7215,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;2.3289,-.4512,0;-1.2358,4.5399,0;-6.2095,12.5047,0;3.0362,1.1299,0;.4962,4.5426,0;-.8216,9.5817,0;-1.8052,10.2263,0;-2.4481,10.2301,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.2593,8.4164,0;-4.9395,7.8575,0;1.5706,6.3262,0;1.8888,6.8849,0;-4.4194,11.7345,0;-5.0622,11.7397,0;-2.6371,6.875,0;-2.3157,6.3172,0;.1933,5.8956,0;.8368,5.8973,0;-1.5769,5.8939,0;-.9342,5.8957,0;-4.2106,7.4371,0;-3.5678,7.4373,0;-3.3891,10.7561,0;-3.7063,11.3149,0;-.7634,.7487,0;-.5571,1.3845,0;-.8098,7.5644,0;1.5638,1.3845,0;-3.0127,9.8403,0;-4.7573,9.8462,0;1.5593,8.2903,0;.184,8.7091,0;-6.1146,10.7721,0;3.0311,7.0322,0;3.1995,8.018,0;3.6082,7.4409,0;2.0115,9.3494,0;1.244,9.9903,0;1.9482,10.0536,0;-1.6372,8.8156,0;-2.6372,8.8183,0;-2.1359,9.3169,0;-4.4988,10.7821,0;-5.0027,9.9184,0;-5.1826,10.6022,0;-4.1292,8.3924,0;-3.6299,9.2588,0;-4.3128,9.0752,0;-7.259,10.6542,0;-7.4367,9.6701,0;-7.8399,10.251,0;-6.7001,8.3823,0;-5.7618,8.0364,0;-6.4039,7.7402,0;4.1532,1.1779,0;3.7448,.2651,0;4.4054,.5174,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-6.7014,12.5947,0;
Duplicates	CHEMBL5186675_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186675_p0.sdf