CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192507_t1 (2534893)

Formula C₃₈H₅₁ClN₃O₆

MW 681.29

InChIKey DLUBDFUYSDCUJA-UMIJKTDINA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.33

logP 9.9124

PSA 130.14

MR 191.013

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.60295

PM7_Total_Energy_ev -7943.18365

PM7_Electronic_Energy_ev -100117.84988

PM7_Dipole_Debye 6.95446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev -5.046

PM7_COSMO_Area_square_ang 560.17

PM7_COSMO_Volue_cubic_ang 830.83

PM7_Electron_Affinity_ev 5.046

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 6.019

PM7_Global_Hardness_ev 3.0095

PM7_Global_Softness_ev 0.3322811098189068

PM7_Chemical_Potential_ev -8.0555

PM7_Electronigativity_ev 8.0555

PM7_Back_Donation_Energy_ev -0.752375

PM7_Electrophilicity_ev 10.781040081408872

OPENEYE_Name 6-(2-chloro-4-nitro-imidazol-3-ium-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([nH+]c(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([nH]c2Cl)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/p+1/fC38H51ClN3O6/h40H/q+1

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/h11-12,21,23,29,40,44H,7-10,13-20,22H2,1-6H3/t29-,34-,35-,36+,37-,38+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:42.5/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d41;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;s39;s46;/rC:;-.3065,.9519,0;1.3131,.9519,0;6.5809,9.0847,0;7.3244,8.3809,0;4.3858,7.508,0;5.6015,8.7935,0;5.3647,7.797,0;4.8596,9.4998,0;3.8801,9.2061,0;7.0774,7.3811,0;3.6455,8.2086,0;7.3595,2.3037,0;5.8614,6.1145,0;8.7769,6.9664,0;9.7467,3.608,0;6.5897,5.4123,0;9.5111,6.2674,0;9.9869,4.5839,0;8.057,4.0272,0;8.2982,4.9978,0;6.103,7.0952,0;7.8063,6.6806,0;8.7764,3.3307,0;9.2635,5.2787,0;7.5692,5.6947,0;5.0922,10.4724,0;6.8254,6.4038,0;8.2215,8.3806,0;9.542,1.757,0;9.0248,4.3076,0;8.5286,5.9768,0;3.2076,.364,0;4.0173,.9509,0;2.3979,-.2228,0;4.827,1.5378,0;1.5883,-.8097,0;5.6367,2.1246,0;.5007,1.5426,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;2.6876,7.9217,0;7.4629,1.3091,0;-1.466,2.2386,0;3.1519,9.8916,0;6.4464,2.7115,0;2.2646,1.2597,0;-.2944,-.4041,0;6.6971,9.571,0;7.8042,8.5216,0;4.2692,7.0218,0;5.4042,6.3169,0;5.5824,5.6996,0;9.1793,7.2632,0;8.5545,7.4143,0;9.7991,3.1108,0;10.2455,3.574,0;6.1854,5.118,0;6.8094,4.9632,0;9.9682,6.0648,0;9.7889,6.6832,0;10.4443,4.3819,0;10.2653,4.9992,0;7.6002,4.2305,0;7.7772,3.6129,0;7.818,4.8585,0;5.5784,10.3561,0;4.6059,10.5887,0;5.2085,10.9587,0;6.4797,6.0426,0;7.1711,6.765,0;7.1866,6.0581,0;8.7073,8.262,0;7.7358,8.4993,0;8.3402,8.8663,0;9.0924,1.5383,0;9.9916,1.9758,0;9.7607,1.3074,0;8.5393,4.4269,0;9.5104,4.1883,0;8.9055,3.822,0;8.6697,5.4971,0;8.3876,6.4565,0;9.0083,6.1178,0;3.5011,-.0408,0;2.9142,.7689,0;4.3108,.546,0;3.7239,1.3557,0;2.6914,-.6277,0;2.1045,.182,0;5.1204,1.1329,0;4.5336,1.9426,0;1.8817,-1.2145,0;1.1834,-1.1031,0;5.9301,1.7198,0;5.3433,2.5295,0;.4999,2.0426,0;3.2667,10.3782,0;

Duplicates CHEMBL5192507_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t1.sdf

Formula	C₃₈H₅₁ClN₃O₆
MW	681.29
InChIKey	DLUBDFUYSDCUJA-UMIJKTDINA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.33
logP	9.9124
PSA	130.14
MR	191.013
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.60295
PM7_Total_Energy_ev	-7943.18365
PM7_Electronic_Energy_ev	-100117.84988
PM7_Dipole_Debye	6.95446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	-5.046
PM7_COSMO_Area_square_ang	560.17
PM7_COSMO_Volue_cubic_ang	830.83
PM7_Electron_Affinity_ev	5.046
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	6.019
PM7_Global_Hardness_ev	3.0095
PM7_Global_Softness_ev	0.3322811098189068
PM7_Chemical_Potential_ev	-8.0555
PM7_Electronigativity_ev	8.0555
PM7_Back_Donation_Energy_ev	-0.752375
PM7_Electrophilicity_ev	10.781040081408872
OPENEYE_Name	6-(2-chloro-4-nitro-imidazol-3-ium-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([nH+]c(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([nH]c2Cl)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/p+1/fC38H51ClN3O6/h40H/q+1
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/h11-12,21,23,29,40,44H,7-10,13-20,22H2,1-6H3/t29-,34-,35-,36+,37-,38+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:42.5/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d41;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;s39;s46;/rC:;-.3065,.9519,0;1.3131,.9519,0;6.5809,9.0847,0;7.3244,8.3809,0;4.3858,7.508,0;5.6015,8.7935,0;5.3647,7.797,0;4.8596,9.4998,0;3.8801,9.2061,0;7.0774,7.3811,0;3.6455,8.2086,0;7.3595,2.3037,0;5.8614,6.1145,0;8.7769,6.9664,0;9.7467,3.608,0;6.5897,5.4123,0;9.5111,6.2674,0;9.9869,4.5839,0;8.057,4.0272,0;8.2982,4.9978,0;6.103,7.0952,0;7.8063,6.6806,0;8.7764,3.3307,0;9.2635,5.2787,0;7.5692,5.6947,0;5.0922,10.4724,0;6.8254,6.4038,0;8.2215,8.3806,0;9.542,1.757,0;9.0248,4.3076,0;8.5286,5.9768,0;3.2076,.364,0;4.0173,.9509,0;2.3979,-.2228,0;4.827,1.5378,0;1.5883,-.8097,0;5.6367,2.1246,0;.5007,1.5426,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;2.6876,7.9217,0;7.4629,1.3091,0;-1.466,2.2386,0;3.1519,9.8916,0;6.4464,2.7115,0;2.2646,1.2597,0;-.2944,-.4041,0;6.6971,9.571,0;7.8042,8.5216,0;4.2692,7.0218,0;5.4042,6.3169,0;5.5824,5.6996,0;9.1793,7.2632,0;8.5545,7.4143,0;9.7991,3.1108,0;10.2455,3.574,0;6.1854,5.118,0;6.8094,4.9632,0;9.9682,6.0648,0;9.7889,6.6832,0;10.4443,4.3819,0;10.2653,4.9992,0;7.6002,4.2305,0;7.7772,3.6129,0;7.818,4.8585,0;5.5784,10.3561,0;4.6059,10.5887,0;5.2085,10.9587,0;6.4797,6.0426,0;7.1711,6.765,0;7.1866,6.0581,0;8.7073,8.262,0;7.7358,8.4993,0;8.3402,8.8663,0;9.0924,1.5383,0;9.9916,1.9758,0;9.7607,1.3074,0;8.5393,4.4269,0;9.5104,4.1883,0;8.9055,3.822,0;8.6697,5.4971,0;8.3876,6.4565,0;9.0083,6.1178,0;3.5011,-.0408,0;2.9142,.7689,0;4.3108,.546,0;3.7239,1.3557,0;2.6914,-.6277,0;2.1045,.182,0;5.1204,1.1329,0;4.5336,1.9426,0;1.8817,-1.2145,0;1.1834,-1.1031,0;5.9301,1.7198,0;5.3433,2.5295,0;.4999,2.0426,0;3.2667,10.3782,0;
Duplicates	CHEMBL5192507_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192507_t1.sdf