CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192507_t0 (2534892)

Formula C₃₈H₅₀ClN₃O₆

MW 680.28

InChIKey DLUBDFUYSDCUJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.4

logP 9.5896

PSA 131.08

MR 188.469

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.33871

PM7_Total_Energy_ev -7936.22976

PM7_Electronic_Energy_ev -98217.63696

PM7_Dipole_Debye 11.95233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 572.31

PM7_COSMO_Volue_cubic_ang 834.23

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 3.187668779278038

OPENEYE_Name 6-(2-chloro-4-nitro-imidazol-1-yl)hexyl (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 c1c(nc(n1CCCCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)Cl)[N+](=O)[O-]

Canonical_SMILES O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCCCCn2cc(nc2Cl)[N](=O)O)C)C)C(=C1O)C

InChI 1/C38H50ClN3O6/c1-24-25-11-12-28-36(4,26(25)21-27(43)31(24)44)16-18-38(6)29-22-35(3,14-13-34(29,2)15-17-37(28,38)5)32(45)48-20-10-8-7-9-19-41-23-30(42(46)47)40-33(41)39/h11-12,21,23,29,44H,7-10,13-20,22H2,1-6H3

InChI_3D 1S/C38H51ClN3O6/c1-24-25-11-12-28-36(4,26(25)21-27(43)31(24)44)16-18-38(6)29-22-35(3,14-13-34(29,2)15-17-37(28,38)5)32(45)48-20-10-8-7-9-19-41-23-30(42(46)47)40-33(41)39/h11-12,21,23,29,44H,7-10,13-20,22H2,1-6H3,(H,46,47)/t29-,34-,35-,36+,37-,38+/m1/s1

AuxInfo 1/0/N:27,31,30,28,29,32,33,34,35,36,4,5,19,16,18,14,15,17,37,38,6,20,1,9,7,8,12,11,21,2,10,13,3,25,24,22,23,26,48,39,40,41,43,46,44,42,45,47/E:(46,47)/CRV:42.5/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s34;s35;s36;s2d3;s1s3s37;s2;s41;d12;d13;d41;s10;s13s38;s3;s1;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s46;/rC:;.3065,-.9519,0;1.6196,0,0;-7.0361,-3.2347,0;-7.2266,-2.2288,0;-4.3334,-3.2422,0;-6.0716,-3.5722,0;-5.2961,-2.9032,0;-5.8839,-4.5793,0;-4.9179,-4.9148,0;-6.4409,-1.5631,0;-4.1437,-4.2436,0;-3.6961,2.7178,0;-4.7134,-1.2485,0;-7.5756,-.2317,0;-6.3949,3.0585,0;-4.8925,-.2528,0;-7.7614,.7649,0;-7.1611,2.4082,0;-5.2708,1.7292,0;-6.0347,1.0838,0;-5.4836,-1.902,0;-6.6214,-.5684,0;-5.4461,2.7151,0;-6.9816,1.4213,0;-5.8519,.0919,0;-6.642,-5.2314,0;-5.6643,-.9184,0;-7.9536,-1.7032,0;-5.274,3.7002,0;-6.2195,2.0687,0;-6.7948,.4251,0;.8026,3.5907,0;-.1974,3.5892,0;.8041,2.5907,0;-1.1974,3.5876,0;.8057,1.5907,0;-2.1974,3.5861,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;.1232,-2.6742,0;-3.1991,-4.5721,0;-3.1947,1.8525,0;-1.2767,-1.6543,0;-4.7291,-5.8968,0;-3.1974,3.5846,0;2.5711,.3078,0;-.4756,.1543,0;-7.4151,-3.5609,0;-7.6979,-2.0619,0;-3.9541,-2.9164,0;-4.4614,-1.6803,0;-4.2443,-1.0755,0;-8.0756,-.2366,0;-7.6576,-.7249,0;-6.1463,3.4923,0;-6.7793,3.3783,0;-4.3925,-.251,0;-4.8076,.2399,0;-8.0133,1.1968,0;-8.23,.5906,0;-7.4136,2.8398,0;-7.63,2.2346,0;-5.0196,1.2969,0;-4.8013,1.9012,0;-5.5639,.9154,0;-6.9681,-4.8524,0;-6.3159,-5.6105,0;-7.021,-5.5575,0;-5.1725,-.8281,0;-6.156,-1.0088,0;-5.7546,-.4267,0;-8.2778,-1.3226,0;-7.6294,-2.0838,0;-8.3342,-2.0275,0;-4.7815,3.6142,0;-5.7666,3.7862,0;-5.188,4.1928,0;-5.8958,1.6876,0;-6.5432,2.4498,0;-5.8384,2.3924,0;-6.6282,.8966,0;-6.9614,-.0463,0;-7.2662,.5917,0;1.3026,3.5915,0;.8018,4.0907,0;-.1966,3.0892,0;-.1981,4.0892,0;1.3041,2.5915,0;.3041,2.5899,0;-1.1981,4.0876,0;-1.1966,3.0876,0;1.3057,1.5915,0;.3057,1.5899,0;-2.1981,4.0861,0;-2.1966,3.0861,0;-5.1071,-6.2241,0;

Duplicates CHEMBL5192507_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t0.sdf

Formula	C₃₈H₅₀ClN₃O₆
MW	680.28
InChIKey	DLUBDFUYSDCUJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.4
logP	9.5896
PSA	131.08
MR	188.469
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.33871
PM7_Total_Energy_ev	-7936.22976
PM7_Electronic_Energy_ev	-98217.63696
PM7_Dipole_Debye	11.95233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	572.31
PM7_COSMO_Volue_cubic_ang	834.23
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	3.187668779278038
OPENEYE_Name	6-(2-chloro-4-nitro-imidazol-1-yl)hexyl (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	c1c(nc(n1CCCCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCCCCn2cc(nc2Cl)[N](=O)O)C)C)C(=C1O)C
InChI	1/C38H50ClN3O6/c1-24-25-11-12-28-36(4,26(25)21-27(43)31(24)44)16-18-38(6)29-22-35(3,14-13-34(29,2)15-17-37(28,38)5)32(45)48-20-10-8-7-9-19-41-23-30(42(46)47)40-33(41)39/h11-12,21,23,29,44H,7-10,13-20,22H2,1-6H3
InChI_3D	1S/C38H51ClN3O6/c1-24-25-11-12-28-36(4,26(25)21-27(43)31(24)44)16-18-38(6)29-22-35(3,14-13-34(29,2)15-17-37(28,38)5)32(45)48-20-10-8-7-9-19-41-23-30(42(46)47)40-33(41)39/h11-12,21,23,29,44H,7-10,13-20,22H2,1-6H3,(H,46,47)/t29-,34-,35-,36+,37-,38+/m1/s1
AuxInfo	1/0/N:27,31,30,28,29,32,33,34,35,36,4,5,19,16,18,14,15,17,37,38,6,20,1,9,7,8,12,11,21,2,10,13,3,25,24,22,23,26,48,39,40,41,43,46,44,42,45,47/E:(46,47)/CRV:42.5/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s34;s35;s36;s2d3;s1s3s37;s2;s41;d12;d13;d41;s10;s13s38;s3;s1;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s46;/rC:;.3065,-.9519,0;1.6196,0,0;-7.0361,-3.2347,0;-7.2266,-2.2288,0;-4.3334,-3.2422,0;-6.0716,-3.5722,0;-5.2961,-2.9032,0;-5.8839,-4.5793,0;-4.9179,-4.9148,0;-6.4409,-1.5631,0;-4.1437,-4.2436,0;-3.6961,2.7178,0;-4.7134,-1.2485,0;-7.5756,-.2317,0;-6.3949,3.0585,0;-4.8925,-.2528,0;-7.7614,.7649,0;-7.1611,2.4082,0;-5.2708,1.7292,0;-6.0347,1.0838,0;-5.4836,-1.902,0;-6.6214,-.5684,0;-5.4461,2.7151,0;-6.9816,1.4213,0;-5.8519,.0919,0;-6.642,-5.2314,0;-5.6643,-.9184,0;-7.9536,-1.7032,0;-5.274,3.7002,0;-6.2195,2.0687,0;-6.7948,.4251,0;.8026,3.5907,0;-.1974,3.5892,0;.8041,2.5907,0;-1.1974,3.5876,0;.8057,1.5907,0;-2.1974,3.5861,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;.1232,-2.6742,0;-3.1991,-4.5721,0;-3.1947,1.8525,0;-1.2767,-1.6543,0;-4.7291,-5.8968,0;-3.1974,3.5846,0;2.5711,.3078,0;-.4756,.1543,0;-7.4151,-3.5609,0;-7.6979,-2.0619,0;-3.9541,-2.9164,0;-4.4614,-1.6803,0;-4.2443,-1.0755,0;-8.0756,-.2366,0;-7.6576,-.7249,0;-6.1463,3.4923,0;-6.7793,3.3783,0;-4.3925,-.251,0;-4.8076,.2399,0;-8.0133,1.1968,0;-8.23,.5906,0;-7.4136,2.8398,0;-7.63,2.2346,0;-5.0196,1.2969,0;-4.8013,1.9012,0;-5.5639,.9154,0;-6.9681,-4.8524,0;-6.3159,-5.6105,0;-7.021,-5.5575,0;-5.1725,-.8281,0;-6.156,-1.0088,0;-5.7546,-.4267,0;-8.2778,-1.3226,0;-7.6294,-2.0838,0;-8.3342,-2.0275,0;-4.7815,3.6142,0;-5.7666,3.7862,0;-5.188,4.1928,0;-5.8958,1.6876,0;-6.5432,2.4498,0;-5.8384,2.3924,0;-6.6282,.8966,0;-6.9614,-.0463,0;-7.2662,.5917,0;1.3026,3.5915,0;.8018,4.0907,0;-.1966,3.0892,0;-.1981,4.0892,0;1.3041,2.5915,0;.3041,2.5899,0;-1.1981,4.0876,0;-1.1966,3.0876,0;1.3057,1.5915,0;.3057,1.5899,0;-2.1981,4.0861,0;-2.1966,3.0861,0;-5.1071,-6.2241,0;
Duplicates	CHEMBL5192507_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t0.sdf