CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193708_t1 (2536238)

Formula C₃₈H₄₆N₄O₄

MW 622.81

InChIKey GLSRZBRWIVZUFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 6.94976

PSA 125.84

MR 175.136

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.43772

PM7_Total_Energy_ev -7212.15241

PM7_Electronic_Energy_ev -88965.0399

PM7_Dipole_Debye 11.78457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 531.26

PM7_COSMO_Volue_cubic_ang 790.59

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.462472527121889

OPENEYE_Name 4-(4,5-dicyanoimidazol-1-yl)butyl (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-carboxylate

SMILES C(#N)c1c(n(cn1)CCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C#N

Canonical_SMILES N#Cc1ncn(c1C#N)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/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,30-31H,7-8,11-18,20H2,1-6H3

InChI_3D 1S/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,30-31H,7-8,11-18,20H2,1-6H3/t30-,31+,34+,35+,36-,37+,38-/m0/s1

AuxInfo 1/0/N:29,33,32,30,31,34,35,36,6,7,21,18,20,16,17,19,37,38,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,39,40,41,42,43,45,44,46/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;d6;;s6;d8s9;d9;s11;s7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;s36;t1;t2;d3s4;s3s5s37;d14;d15;d12;s15s38;s3;s6;s7;s8;s13;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;s38;s38;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;6.3375,9.6329,0;6.5279,8.627,0;3.6348,9.6404,0;5.373,9.9704,0;4.5975,9.3014,0;5.1853,10.9775,0;4.2193,11.313,0;5.7422,7.9612,0;3.445,10.6418,0;2.9974,3.6804,0;4.0148,7.6467,0;6.877,6.6299,0;5.6963,3.3396,0;4.1939,6.651,0;7.0628,5.6333,0;6.4625,3.99,0;4.5722,4.669,0;5.3361,5.3144,0;4.785,8.3002,0;5.9228,6.9666,0;4.7474,3.6831,0;6.283,4.9769,0;5.1533,6.3062,0;5.9434,11.6296,0;5.5448,8.9503,0;4.9804,7.301,0;4.4464,1.9592,0;5.5209,4.3295,0;6.0962,5.973,0;.4976,3.5426,0;.4961,4.5426,0;.4992,2.5426,0;1.4961,4.5441,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;2.5005,10.9703,0;2.4988,2.8136,0;4.0305,12.295,0;2.4961,4.5457,0;1.7888,1.1058,0;6.7165,9.9591,0;6.9993,8.4601,0;3.2555,9.3146,0;6.2129,7.7925,0;3.7627,8.0785,0;3.5457,7.4737,0;7.377,6.6348,0;6.959,7.1231,0;5.4476,2.9059,0;6.0807,3.0199,0;3.6939,6.6492,0;4.109,6.1583,0;7.3147,5.2013,0;7.5314,5.8076,0;6.7149,3.5584,0;6.9314,4.1636,0;4.321,5.1013,0;4.1027,4.497,0;4.8653,5.4828,0;6.2694,11.2506,0;5.6173,12.0087,0;6.3224,11.9557,0;5.8698,8.5704,0;5.2197,9.3302,0;5.9247,9.2754,0;5.1476,7.7722,0;4.8132,6.8298,0;4.5092,7.4682,0;3.9539,2.0452,0;4.939,1.8731,0;4.3604,1.4666,0;5.1972,4.7105,0;5.8446,3.9484,0;5.1398,4.0058,0;5.9296,5.5016,0;6.2628,6.4445,0;6.5676,5.8065,0;.9976,3.5434,0;-.0024,3.5418,0;.4954,5.0426,0;-.0039,4.5418,0;.9992,2.5434,0;-.0008,2.5418,0;1.4969,4.0441,0;1.4953,5.0441,0;

Duplicates CHEMBL5193708_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t1.sdf

Formula	C₃₈H₄₆N₄O₄
MW	622.81
InChIKey	GLSRZBRWIVZUFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	6.94976
PSA	125.84
MR	175.136
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.43772
PM7_Total_Energy_ev	-7212.15241
PM7_Electronic_Energy_ev	-88965.0399
PM7_Dipole_Debye	11.78457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	531.26
PM7_COSMO_Volue_cubic_ang	790.59
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.462472527121889
OPENEYE_Name	4-(4,5-dicyanoimidazol-1-yl)butyl (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-carboxylate
SMILES	C(#N)c1c(n(cn1)CCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C#N
Canonical_SMILES	N#Cc1ncn(c1C#N)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/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,30-31H,7-8,11-18,20H2,1-6H3
InChI_3D	1S/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,30-31H,7-8,11-18,20H2,1-6H3/t30-,31+,34+,35+,36-,37+,38-/m0/s1
AuxInfo	1/0/N:29,33,32,30,31,34,35,36,6,7,21,18,20,16,17,19,37,38,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,39,40,41,42,43,45,44,46/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;d6;;s6;d8s9;d9;s11;s7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;s36;t1;t2;d3s4;s3s5s37;d14;d15;d12;s15s38;s3;s6;s7;s8;s13;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;s38;s38;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;6.3375,9.6329,0;6.5279,8.627,0;3.6348,9.6404,0;5.373,9.9704,0;4.5975,9.3014,0;5.1853,10.9775,0;4.2193,11.313,0;5.7422,7.9612,0;3.445,10.6418,0;2.9974,3.6804,0;4.0148,7.6467,0;6.877,6.6299,0;5.6963,3.3396,0;4.1939,6.651,0;7.0628,5.6333,0;6.4625,3.99,0;4.5722,4.669,0;5.3361,5.3144,0;4.785,8.3002,0;5.9228,6.9666,0;4.7474,3.6831,0;6.283,4.9769,0;5.1533,6.3062,0;5.9434,11.6296,0;5.5448,8.9503,0;4.9804,7.301,0;4.4464,1.9592,0;5.5209,4.3295,0;6.0962,5.973,0;.4976,3.5426,0;.4961,4.5426,0;.4992,2.5426,0;1.4961,4.5441,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;2.5005,10.9703,0;2.4988,2.8136,0;4.0305,12.295,0;2.4961,4.5457,0;1.7888,1.1058,0;6.7165,9.9591,0;6.9993,8.4601,0;3.2555,9.3146,0;6.2129,7.7925,0;3.7627,8.0785,0;3.5457,7.4737,0;7.377,6.6348,0;6.959,7.1231,0;5.4476,2.9059,0;6.0807,3.0199,0;3.6939,6.6492,0;4.109,6.1583,0;7.3147,5.2013,0;7.5314,5.8076,0;6.7149,3.5584,0;6.9314,4.1636,0;4.321,5.1013,0;4.1027,4.497,0;4.8653,5.4828,0;6.2694,11.2506,0;5.6173,12.0087,0;6.3224,11.9557,0;5.8698,8.5704,0;5.2197,9.3302,0;5.9247,9.2754,0;5.1476,7.7722,0;4.8132,6.8298,0;4.5092,7.4682,0;3.9539,2.0452,0;4.939,1.8731,0;4.3604,1.4666,0;5.1972,4.7105,0;5.8446,3.9484,0;5.1398,4.0058,0;5.9296,5.5016,0;6.2628,6.4445,0;6.5676,5.8065,0;.9976,3.5434,0;-.0024,3.5418,0;.4954,5.0426,0;-.0039,4.5418,0;.9992,2.5434,0;-.0008,2.5418,0;1.4969,4.0441,0;1.4953,5.0441,0;
Duplicates	CHEMBL5193708_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t1.sdf