CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193799_t0 (2536344)

Formula C₃₇H₄₄N₄O₄

MW 608.78

InChIKey OKDMPDJXMVSJRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 7.18646

PSA 129

MR 171.227

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.47858

PM7_Total_Energy_ev -7062.53171

PM7_Electronic_Energy_ev -82064.04779

PM7_Dipole_Debye 13.82223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 561.94

PM7_COSMO_Volue_cubic_ang 763.45

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 3.4789050776418855

OPENEYE_Name 3-(4,5-dicyanoimidazol-1-yl)propyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate

SMILES C(#N)c1c(n(cn1)CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C#N

Canonical_SMILES N#Cc1ncn(c1C#N)CCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI 1/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,30,43H,7,10-17,19H2,1-6H3

InChI_3D 1S/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,30,43H,7,10-17,19H2,1-6H3/t30-,33-,34-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:29,33,32,30,31,34,35,6,7,21,18,20,16,17,19,36,37,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,38,39,40,41,42,44,43,45/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;s6;;d6;d8s9;s9;d11;d7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;t1;t2;d3s4;s3s5s36;d14;d15;s12;s15s37;s3;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s44;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;-4.5927,9.384,0;-3.5868,9.5744,0;-4.6002,6.6813,0;-4.9302,8.4195,0;-4.2612,7.644,0;-5.9372,8.2318,0;-6.2728,7.2658,0;-2.921,8.7887,0;-5.6016,6.4915,0;1.3598,6.0439,0;-2.6064,7.0613,0;-1.5896,9.9235,0;1.7006,8.7428,0;-1.6108,7.2404,0;-.593,10.1093,0;1.0502,9.509,0;.3713,7.6187,0;-.2742,8.3825,0;-3.2599,7.8314,0;-1.9263,8.9693,0;1.3572,7.7939,0;.0634,9.3295,0;-1.266,8.1998,0;-6.5894,8.9899,0;-2.2764,8.0121,0;-3.0612,10.3015,0;3.0811,7.4929,0;.7108,8.5673,0;-.1332,6.8659,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-5.93,5.547,0;2.2266,5.5452,0;-7.2548,7.077,0;.4946,5.5426,0;1.7888,1.1058,0;-4.9189,9.7629,0;-3.4198,10.0457,0;-4.2743,6.302,0;-3.0382,6.8092,0;-2.4335,6.5922,0;-1.5945,10.4234,0;-2.0829,10.0054,0;2.1344,8.4941,0;2.0203,9.1272,0;-1.6089,6.7404,0;-1.118,7.1555,0;-.1611,10.3612,0;-.7674,10.5779,0;1.4818,9.7614,0;.8766,9.9779,0;-.061,7.3675,0;.5433,7.1492,0;-.5983,8.7633,0;-6.9684,8.6638,0;-6.2103,9.3159,0;-6.9155,9.3689,0;-2.186,7.5204,0;-2.3667,8.5039,0;-1.7846,8.1025,0;-2.6805,10.6257,0;-3.4418,9.9772,0;-3.3854,10.6821,0;2.9951,7.0003,0;3.1671,7.9854,0;3.5736,7.4069,0;.3297,8.2436,0;1.0919,8.891,0;1.0345,8.1863,0;-.5144,6.5422,0;.2479,7.1895,0;.1904,6.4847,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;-7.582,7.455,0;

Duplicates CHEMBL5193799_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t0.sdf

Formula	C₃₇H₄₄N₄O₄
MW	608.78
InChIKey	OKDMPDJXMVSJRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	7.18646
PSA	129
MR	171.227
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.47858
PM7_Total_Energy_ev	-7062.53171
PM7_Electronic_Energy_ev	-82064.04779
PM7_Dipole_Debye	13.82223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	561.94
PM7_COSMO_Volue_cubic_ang	763.45
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	3.4789050776418855
OPENEYE_Name	3-(4,5-dicyanoimidazol-1-yl)propyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate
SMILES	C(#N)c1c(n(cn1)CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C#N
Canonical_SMILES	N#Cc1ncn(c1C#N)CCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C
InChI	1/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,30,43H,7,10-17,19H2,1-6H3
InChI_3D	1S/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,30,43H,7,10-17,19H2,1-6H3/t30-,33-,34-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:29,33,32,30,31,34,35,6,7,21,18,20,16,17,19,36,37,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,38,39,40,41,42,44,43,45/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;s6;;d6;d8s9;s9;d11;d7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;t1;t2;d3s4;s3s5s36;d14;d15;s12;s15s37;s3;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s44;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;-4.5927,9.384,0;-3.5868,9.5744,0;-4.6002,6.6813,0;-4.9302,8.4195,0;-4.2612,7.644,0;-5.9372,8.2318,0;-6.2728,7.2658,0;-2.921,8.7887,0;-5.6016,6.4915,0;1.3598,6.0439,0;-2.6064,7.0613,0;-1.5896,9.9235,0;1.7006,8.7428,0;-1.6108,7.2404,0;-.593,10.1093,0;1.0502,9.509,0;.3713,7.6187,0;-.2742,8.3825,0;-3.2599,7.8314,0;-1.9263,8.9693,0;1.3572,7.7939,0;.0634,9.3295,0;-1.266,8.1998,0;-6.5894,8.9899,0;-2.2764,8.0121,0;-3.0612,10.3015,0;3.0811,7.4929,0;.7108,8.5673,0;-.1332,6.8659,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-5.93,5.547,0;2.2266,5.5452,0;-7.2548,7.077,0;.4946,5.5426,0;1.7888,1.1058,0;-4.9189,9.7629,0;-3.4198,10.0457,0;-4.2743,6.302,0;-3.0382,6.8092,0;-2.4335,6.5922,0;-1.5945,10.4234,0;-2.0829,10.0054,0;2.1344,8.4941,0;2.0203,9.1272,0;-1.6089,6.7404,0;-1.118,7.1555,0;-.1611,10.3612,0;-.7674,10.5779,0;1.4818,9.7614,0;.8766,9.9779,0;-.061,7.3675,0;.5433,7.1492,0;-.5983,8.7633,0;-6.9684,8.6638,0;-6.2103,9.3159,0;-6.9155,9.3689,0;-2.186,7.5204,0;-2.3667,8.5039,0;-1.7846,8.1025,0;-2.6805,10.6257,0;-3.4418,9.9772,0;-3.3854,10.6821,0;2.9951,7.0003,0;3.1671,7.9854,0;3.5736,7.4069,0;.3297,8.2436,0;1.0919,8.891,0;1.0345,8.1863,0;-.5144,6.5422,0;.2479,7.1895,0;.1904,6.4847,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;-7.582,7.455,0;
Duplicates	CHEMBL5193799_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t0.sdf