CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188984_t1 (2531004)

Formula C₃₈H₅₀N₂O₆

MW 630.82

InChIKey UTDBTNRUWUQIDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 9

Unbranched_Chain 5

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 6.92

logP 6.993

PSA 104.56

MR 176.986

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.85419

PM7_Total_Energy_ev -7485.59943

PM7_Electronic_Energy_ev -91179.29618

PM7_Dipole_Debye 7.72415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 554.11

PM7_COSMO_Volue_cubic_ang 792.11

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.6644155168008177

OPENEYE_Name methyl 1-[4-[(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]oxybutyl]pyrazole-4-carboxylate

SMILES c1c(cn(n1)CCCCOC(=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)CCCCOC(=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/C38H50N2O6/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/h10-11,20,22-23,29-30H,8-9,12-19,21H2,1-7H3

InChI_3D 1S/C38H50N2O6/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/h10-11,20,22-23,29-30H,8-9,12-19,21H2,1-7H3/t29-,30+,34+,35+,36-,37+,38-/m0/s1

AuxInfo 1/0/N:28,32,31,29,30,33,34,35,36,4,5,20,17,19,15,16,18,37,38,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,39,40,41,44,42,43,45,46/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;d1;s2s37s39;d12;d13;d14;d10;s13s34;s14s38;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;s38;s38;/rC:-.3065,.9518,0;1.0015,0,0;;-.1551,-7.7724,0;.8605,-7.6425,0;-.9977,-5.2043,0;-.7741,-6.9595,0;-.3777,-6.0151,0;-1.7899,-7.0922,0;-2.4076,-6.2773,0;1.2507,-6.6895,0;-2.0087,-5.3335,0;-.5888,-.8082,0;4.4734,-2.7558,0;1.0159,-4.9494,0;2.8677,-7.3571,0;5.6318,-5.2171,0;2.0182,-4.8119,0;3.8729,-7.2257,0;5.2501,-6.1468,0;4.02,-4.559,0;3.6424,-5.485,0;.6325,-5.8839,0;2.2525,-6.5537,0;5.0118,-4.4209,0;4.2561,-6.2812,0;2.6426,-5.6178,0;-2.1758,-8.0148,0;.249,-6.8074,0;1.6431,-5.7608,0;6.5582,-3.6017,0;4.6362,-5.3562,0;3.251,-6.4114,0;-2.1721,-1.5107,0;2.5725,.308,0;2.8802,-.6435,0;2.2648,1.2595,0;3.1878,-1.595,0;.5008,1.5426,0;1.3133,.9518,0;-2.613,-4.5368,0;-.1833,-1.7223,0;5.1436,-2.0135,0;-3.3999,-6.4013,0;-1.5832,-.7024,0;3.4955,-2.5465,0;-.7821,1.1061,0;1.2949,-.4049,0;-.3481,-8.2336,0;1.1649,-8.0391,0;-.805,-4.7429,0;1.5567,-7.085,0;.5273,-4.8432,0;1.0353,-4.4498,0;3.0176,-7.8341,0;2.424,-7.5875,0;5.9674,-4.8465,0;6.0547,-5.4838,0;1.8653,-4.3359,0;2.4605,-4.5789,0;4.3615,-7.3317,0;3.852,-7.7253,0;5.7386,-6.2535,0;5.23,-6.6464,0;3.5312,-4.4537,0;4.0385,-4.0593,0;3.3367,-5.0893,0;-1.7145,-8.2077,0;-2.6371,-7.8219,0;-2.3687,-8.4761,0;.7108,-6.9992,0;-.2127,-6.6157,0;.0573,-7.2692,0;2.0395,-5.4562,0;1.2467,-6.0655,0;1.3384,-5.3644,0;6.3242,-3.1598,0;6.7923,-4.0435,0;7.0001,-3.3676,0;4.1737,-5.1662,0;5.0987,-5.5463,0;4.8262,-4.8937,0;3.6478,-6.1073,0;2.8541,-6.7156,0;3.5551,-6.8083,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;2.0967,.1542,0;3.0482,.4618,0;2.4044,-.7973,0;3.3559,-.4897,0;2.1109,1.7352,0;2.7405,1.4133,0;3.6636,-1.4411,0;2.7121,-1.7488,0;

Duplicates CHEMBL5188984_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t1.sdf

Formula	C₃₈H₅₀N₂O₆
MW	630.82
InChIKey	UTDBTNRUWUQIDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	9
Unbranched_Chain	5
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	6.92
logP	6.993
PSA	104.56
MR	176.986
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.85419
PM7_Total_Energy_ev	-7485.59943
PM7_Electronic_Energy_ev	-91179.29618
PM7_Dipole_Debye	7.72415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	554.11
PM7_COSMO_Volue_cubic_ang	792.11
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.6644155168008177
OPENEYE_Name	methyl 1-[4-[(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]oxybutyl]pyrazole-4-carboxylate
SMILES	c1c(cn(n1)CCCCOC(=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)CCCCOC(=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/C38H50N2O6/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/h10-11,20,22-23,29-30H,8-9,12-19,21H2,1-7H3
InChI_3D	1S/C38H50N2O6/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/h10-11,20,22-23,29-30H,8-9,12-19,21H2,1-7H3/t29-,30+,34+,35+,36-,37+,38-/m0/s1
AuxInfo	1/0/N:28,32,31,29,30,33,34,35,36,4,5,20,17,19,15,16,18,37,38,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,39,40,41,44,42,43,45,46/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;d1;s2s37s39;d12;d13;d14;d10;s13s34;s14s38;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;s38;s38;/rC:-.3065,.9518,0;1.0015,0,0;;-.1551,-7.7724,0;.8605,-7.6425,0;-.9977,-5.2043,0;-.7741,-6.9595,0;-.3777,-6.0151,0;-1.7899,-7.0922,0;-2.4076,-6.2773,0;1.2507,-6.6895,0;-2.0087,-5.3335,0;-.5888,-.8082,0;4.4734,-2.7558,0;1.0159,-4.9494,0;2.8677,-7.3571,0;5.6318,-5.2171,0;2.0182,-4.8119,0;3.8729,-7.2257,0;5.2501,-6.1468,0;4.02,-4.559,0;3.6424,-5.485,0;.6325,-5.8839,0;2.2525,-6.5537,0;5.0118,-4.4209,0;4.2561,-6.2812,0;2.6426,-5.6178,0;-2.1758,-8.0148,0;.249,-6.8074,0;1.6431,-5.7608,0;6.5582,-3.6017,0;4.6362,-5.3562,0;3.251,-6.4114,0;-2.1721,-1.5107,0;2.5725,.308,0;2.8802,-.6435,0;2.2648,1.2595,0;3.1878,-1.595,0;.5008,1.5426,0;1.3133,.9518,0;-2.613,-4.5368,0;-.1833,-1.7223,0;5.1436,-2.0135,0;-3.3999,-6.4013,0;-1.5832,-.7024,0;3.4955,-2.5465,0;-.7821,1.1061,0;1.2949,-.4049,0;-.3481,-8.2336,0;1.1649,-8.0391,0;-.805,-4.7429,0;1.5567,-7.085,0;.5273,-4.8432,0;1.0353,-4.4498,0;3.0176,-7.8341,0;2.424,-7.5875,0;5.9674,-4.8465,0;6.0547,-5.4838,0;1.8653,-4.3359,0;2.4605,-4.5789,0;4.3615,-7.3317,0;3.852,-7.7253,0;5.7386,-6.2535,0;5.23,-6.6464,0;3.5312,-4.4537,0;4.0385,-4.0593,0;3.3367,-5.0893,0;-1.7145,-8.2077,0;-2.6371,-7.8219,0;-2.3687,-8.4761,0;.7108,-6.9992,0;-.2127,-6.6157,0;.0573,-7.2692,0;2.0395,-5.4562,0;1.2467,-6.0655,0;1.3384,-5.3644,0;6.3242,-3.1598,0;6.7923,-4.0435,0;7.0001,-3.3676,0;4.1737,-5.1662,0;5.0987,-5.5463,0;4.8262,-4.8937,0;3.6478,-6.1073,0;2.8541,-6.7156,0;3.5551,-6.8083,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;2.0967,.1542,0;3.0482,.4618,0;2.4044,-.7973,0;3.3559,-.4897,0;2.1109,1.7352,0;2.7405,1.4133,0;3.6636,-1.4411,0;2.7121,-1.7488,0;
Duplicates	CHEMBL5188984_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t1.sdf