CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188625_t1 (2530615)

Formula C₃₇H₄₈N₂O₆

MW 616.8

InChIKey QNMFESLLFSWHST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.43

logP 6.6029

PSA 104.56

MR 172.179

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.61764

PM7_Total_Energy_ev -7335.48828

PM7_Electronic_Energy_ev -87393.93662

PM7_Dipole_Debye 11.0709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 552.56

PM7_COSMO_Volue_cubic_ang 773.03

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -5.5485

PM7_Electronigativity_ev 5.5485

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.929272782386726

OPENEYE_Name methyl 1-[3-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]oxypropyl]pyrazole-4-carboxylate

SMILES c1c(cn(n1)CCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C(=O)OC

Canonical_SMILES COC(=O)c1cnn(c1)CCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C

InChI 1/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,28-29H,8,11-18,20H2,1-7H3

InChI_3D 1S/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,28-29H,8,11-18,20H2,1-7H3/t28-,29+,33+,34+,35-,36+,37-/m0/s1

AuxInfo 1/0/N:28,32,31,29,30,33,34,35,4,5,20,17,19,15,16,18,36,37,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,38,39,40,43,41,42,44,45/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;d4;;s4;d6s7;d7;s9;s5;s6s10;s3;;;;;s15;s16;s17;;s21;s8s11s15;s11s16;s14s17s21;s19s20s22;s18s22s24;s9;s23;s24;s25;s26;s27;;;s35;s35;d1;s2s36s38;d12;d13;d14;d10;s13s34;s14s37;s1;s2;s4;s5;s6;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.3065,.9518,0;1.0015,0,0;;5.3279,8.3598,0;5.8172,7.4606,0;2.7527,7.5393,0;4.3064,8.3858,0;3.773,7.5114,0;3.8193,9.287,0;2.797,9.3106,0;5.2731,6.5862,0;2.2654,8.4345,0;-.5888,-.8082,0;4.6847,1.9012,0;3.725,5.7577,0;6.7611,5.6663,0;6.6447,2.1725,0;4.2004,4.8647,0;7.2431,4.7744,0;7.1749,3.0263,0;5.1675,3.0938,0;5.697,3.9421,0;4.2581,6.6157,0;5.7496,5.6946,0;5.6362,2.2089,0;6.7018,3.9108,0;5.2193,4.8303,0;4.3412,10.1399,0;4.7823,7.4673,0;4.7501,5.7244,0;5.8776,.4756,0;6.1745,3.0611,0;6.2189,4.8019,0;-2.1721,-1.5107,0;3.2163,1.5672,0;2.2648,1.2595,0;3.524,.6157,0;.5008,1.5426,0;1.3133,.9518,0;1.2657,8.4579,0;-.1833,-1.7223,0;3.9425,2.5714,0;2.3165,10.1876,0;-1.5832,-.7024,0;4.4755,.9234,0;-.7821,1.1061,0;1.2949,-.4049,0;5.5887,8.7864,0;6.317,7.446,0;2.4914,7.113,0;5.7729,6.5697,0;3.3528,6.0916,0;3.3314,5.4494,0;7.2355,5.824,0;6.6881,6.1609,0;6.5408,1.6835,0;7.1085,1.9859,0;3.725,4.7099,0;4.2705,4.3697,0;7.6152,4.4404,0;7.6359,5.0839,0;7.5474,2.6927,0;7.5681,3.3352,0;4.796,3.4284,0;4.7732,2.7863,0;5.1973,3.9583,0;3.9148,10.4009,0;4.7677,9.8789,0;4.6022,10.5664,0;5.2081,7.2052,0;4.3565,7.7294,0;5.0443,7.8931,0;4.7649,6.2242,0;4.7352,5.2246,0;4.2503,5.7393,0;5.3824,.4067,0;6.3728,.5446,0;5.9465,-.0196,0;5.7497,3.3247,0;6.5994,2.7974,0;5.9109,2.6362,0;6.2047,4.3021,0;6.2331,5.3017,0;6.7187,4.7877,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;3.692,1.721,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;3.6778,.1399,0;3.0482,.4618,0;

Duplicates CHEMBL5188625_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t1.sdf

Formula	C₃₇H₄₈N₂O₆
MW	616.8
InChIKey	QNMFESLLFSWHST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.43
logP	6.6029
PSA	104.56
MR	172.179
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.61764
PM7_Total_Energy_ev	-7335.48828
PM7_Electronic_Energy_ev	-87393.93662
PM7_Dipole_Debye	11.0709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	552.56
PM7_COSMO_Volue_cubic_ang	773.03
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-5.5485
PM7_Electronigativity_ev	5.5485
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.929272782386726
OPENEYE_Name	methyl 1-[3-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]oxypropyl]pyrazole-4-carboxylate
SMILES	c1c(cn(n1)CCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cnn(c1)CCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C
InChI	1/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,28-29H,8,11-18,20H2,1-7H3
InChI_3D	1S/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,28-29H,8,11-18,20H2,1-7H3/t28-,29+,33+,34+,35-,36+,37-/m0/s1
AuxInfo	1/0/N:28,32,31,29,30,33,34,35,4,5,20,17,19,15,16,18,36,37,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,38,39,40,43,41,42,44,45/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;d4;;s4;d6s7;d7;s9;s5;s6s10;s3;;;;;s15;s16;s17;;s21;s8s11s15;s11s16;s14s17s21;s19s20s22;s18s22s24;s9;s23;s24;s25;s26;s27;;;s35;s35;d1;s2s36s38;d12;d13;d14;d10;s13s34;s14s37;s1;s2;s4;s5;s6;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.3065,.9518,0;1.0015,0,0;;5.3279,8.3598,0;5.8172,7.4606,0;2.7527,7.5393,0;4.3064,8.3858,0;3.773,7.5114,0;3.8193,9.287,0;2.797,9.3106,0;5.2731,6.5862,0;2.2654,8.4345,0;-.5888,-.8082,0;4.6847,1.9012,0;3.725,5.7577,0;6.7611,5.6663,0;6.6447,2.1725,0;4.2004,4.8647,0;7.2431,4.7744,0;7.1749,3.0263,0;5.1675,3.0938,0;5.697,3.9421,0;4.2581,6.6157,0;5.7496,5.6946,0;5.6362,2.2089,0;6.7018,3.9108,0;5.2193,4.8303,0;4.3412,10.1399,0;4.7823,7.4673,0;4.7501,5.7244,0;5.8776,.4756,0;6.1745,3.0611,0;6.2189,4.8019,0;-2.1721,-1.5107,0;3.2163,1.5672,0;2.2648,1.2595,0;3.524,.6157,0;.5008,1.5426,0;1.3133,.9518,0;1.2657,8.4579,0;-.1833,-1.7223,0;3.9425,2.5714,0;2.3165,10.1876,0;-1.5832,-.7024,0;4.4755,.9234,0;-.7821,1.1061,0;1.2949,-.4049,0;5.5887,8.7864,0;6.317,7.446,0;2.4914,7.113,0;5.7729,6.5697,0;3.3528,6.0916,0;3.3314,5.4494,0;7.2355,5.824,0;6.6881,6.1609,0;6.5408,1.6835,0;7.1085,1.9859,0;3.725,4.7099,0;4.2705,4.3697,0;7.6152,4.4404,0;7.6359,5.0839,0;7.5474,2.6927,0;7.5681,3.3352,0;4.796,3.4284,0;4.7732,2.7863,0;5.1973,3.9583,0;3.9148,10.4009,0;4.7677,9.8789,0;4.6022,10.5664,0;5.2081,7.2052,0;4.3565,7.7294,0;5.0443,7.8931,0;4.7649,6.2242,0;4.7352,5.2246,0;4.2503,5.7393,0;5.3824,.4067,0;6.3728,.5446,0;5.9465,-.0196,0;5.7497,3.3247,0;6.5994,2.7974,0;5.9109,2.6362,0;6.2047,4.3021,0;6.2331,5.3017,0;6.7187,4.7877,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;3.692,1.721,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;3.6778,.1399,0;3.0482,.4618,0;
Duplicates	CHEMBL5188625_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t1.sdf