CompChem-Database: details for selected entry

CHEMBL5195461_s0_p0_t0 (2538182)

FormulaC42H83N11O
MW758.19
InChIKeyQXPSLCVGIINWEI-MSPOZBRKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms54
Number_Rings3
Number_Bonds139
Rotat_Bonds42
Unbranched_Chain9
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor1
OpenEye_HB_Donors9
OpenEye_HB_Acceptors4
Lipinski_HB_Donors9
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP7.99
logP9.9686
PSA167.28
MR231.629
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-0.48188
PM7_Total_Energy_ev-8620.68787
PM7_Electronic_Energy_ev-114922.15968
PM7_Dipole_Debye11.09134
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.298
PM7_LUMO_Energy_ev1.32
PM7_COSMO_Area_square_ang820.79
PM7_COSMO_Volue_cubic_ang1095.82
PM7_Electron_Affinity_ev-1.32
PM7_Ionization_Energy_ev8.298
PM7_Energy_Gap_ev9.618
PM7_Global_Hardness_ev4.809
PM7_Global_Softness_ev0.20794343938448742
PM7_Chemical_Potential_ev-3.489
PM7_Electronigativity_ev3.489
PM7_Back_Donation_Energy_ev-1.20225
PM7_Electrophilicity_ev1.2656603243917655
OPENEYE_Name1,3-bis[6-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-1-[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-hexyl-urea
SMILESC(=N)(NCC1CC1)NCCCCCCCCN(C(=O)N(CCCCCC)CCCCCCNC(=N)NCC2CC2)CCCCCCNC(=N)NCC3CC3
Canonical_SMILESCCCCCCN(C(=O)N(CCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1)CCCCCCNC(=N)NCC1CC1
InChI1/C42H83N11O/c1-2-3-4-16-29-52(31-18-11-8-14-27-47-40(44)50-34-37-22-23-37)42(54)53(32-19-12-9-15-28-48-41(45)51-35-38-24-25-38)30-17-10-6-5-7-13-26-46-39(43)49-33-36-20-21-36/h36-38H,2-35H2,1H3,(H3,43,46,49)(H3,44,47,50)(H3,45,48,51)/f/h43-51H
InChI_3D1S/C42H83N11O/c1-2-3-4-16-29-52(31-18-11-8-14-27-47-40(44)50-34-37-22-23-37)42(54)53(32-19-12-9-15-28-48-41(45)51-35-38-24-25-38)30-17-10-6-5-7-13-26-46-39(43)49-33-36-20-21-36/h36-38H,2-35H2,1H3,(H3,43,46,49)(H3,44,47,50)(H3,45,48,51)
AuxInfo1/1/N:14,18,19,22,20,21,23,25,26,24,27,28,29,30,31,32,33,34,35,5,6,7,8,9,10,36,37,38,39,40,41,42,15,16,17,11,12,13,1,2,3,4,43,44,45,49,50,51,46,47,48,52,53,54/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s5s6;s7s8;s9s10;;s11;s12;s13;s14;s18;;s20;s19;s20;s21;;;s25;s26;s23;s25;s26;s22;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;w1;w2;w3;s1s15;s2s16;s3s17;s1s36;s2s37;s3s38;s4s39s41;s4s40s42;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-1.434,3.62,0;8.4085,14.5802,0;-6.9441,17.2815,0;.299,13.4687,0;;1,0,0;9.8425,10.9602,0;10.8425,10.9602,0;-10.7961,17.8497,0;-11.2961,16.9836,0;.5,.8682,0;10.3425,11.8284,0;-10.2942,16.9826,0;3.5,9.3517,0;-.841,1.9926,0;9.0015,12.9528,0;-8.65,17.5817,0;2.5151,9.525,0;1.5302,9.6983,0;-1.5071,8.202,0;-1.3338,9.1868,0;.5454,9.8716,0;-1.6804,7.2171,0;-1.1605,10.1717,0;4.8235,14.1956,0;-3.7057,15.6964,0;3.8839,13.8533,0;-2.9394,15.0539,0;-1.8537,6.2322,0;5.7631,14.538,0;-4.472,16.3389,0;.7186,10.8564,0;-.9872,11.1566,0;2.9444,13.5109,0;-2.1732,14.4113,0;-2.027,5.2474,0;6.7026,14.8803,0;-5.2383,16.9814,0;.8919,11.8413,0;-.8139,12.1415,0;2.0048,13.1685,0;-1.4069,13.7688,0;-.4944,3.9623,0;9.3481,14.9225,0;-7.1174,16.2967,0;-1.6073,2.6351,0;8.2352,13.5953,0;-7.7104,17.924,0;-2.2002,4.2625,0;7.6422,15.2227,0;-6.0046,17.6239,0;1.0652,12.8262,0;-.6406,13.1263,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;9.7558,10.4678,0;9.3725,11.1309,0;11.3124,11.1309,0;10.9291,10.4678,0;-11.1792,18.1709,0;-10.4133,18.1713,0;-11.3833,16.4913,0;-11.7659,17.1548,0;.8831,1.1895,0;10.7256,12.1497,0;-10.2076,16.4901,0;3.4133,8.8592,0;3.5866,9.8441,0;3.9924,9.265,0;-1.1622,1.6095,0;-.5197,2.3757,0;8.6802,12.5697,0;9.3227,13.3359,0;-8.8211,18.0515,0;-8.4788,17.1119,0;2.6017,10.0174,0;2.4284,9.0325,0;1.6169,10.1907,0;1.4436,9.2058,0;-1.0146,8.1153,0;-1.9995,8.2886,0;-1.8262,9.2735,0;-.8414,9.1002,0;.0529,9.9582,0;.4587,9.3791,0;-1.1879,7.1305,0;-2.1728,7.3037,0;-1.6529,10.2584,0;-.6681,10.0851,0;4.9947,13.7258,0;4.6523,14.6654,0;-4.027,15.3132,0;-3.3845,16.0795,0;3.7128,14.323,0;4.0551,13.3835,0;-2.6182,15.437,0;-3.2607,14.6707,0;-1.3612,6.1456,0;-2.3461,6.3189,0;5.9343,14.0682,0;5.5919,15.0078,0;-4.7933,15.9557,0;-4.1507,16.722,0;1.2111,10.7698,0;.2262,10.9431,0;-1.4796,11.2432,0;-.4948,11.0699,0;2.7732,13.9807,0;3.1155,13.0411,0;-1.8519,14.7945,0;-2.4944,14.0282,0;-1.5345,5.1607,0;-2.5194,5.334,0;6.8738,14.4105,0;6.5315,15.3501,0;-5.5595,16.5982,0;-4.917,17.3645,0;1.3844,11.7547,0;.3995,11.9279,0;-1.3063,12.2281,0;-.3215,12.0548,0;1.8336,13.6383,0;2.176,12.6987,0;-1.0856,14.152,0;-1.7282,13.3857,0;-.1113,3.6411,0;9.4347,15.415,0;-6.7343,15.9754,0;-2.077,2.4639,0;7.7654,13.4241,0;-7.6238,18.4165,0;-2.67,4.0913,0;7.7289,15.7151,0;-5.9179,18.1163,0;
DuplicatesCHEMBL5195461_s0_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t0.sdf