CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186188_s0_p0 (2528017)

Formula C₃₀H₃₄N₁₀O₂

MW 566.66

InChIKey WPTPTIZJFDBODF-OAUNJTOENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.75

logP 6.2352

PSA 242

MR 166.222

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.79866

PM7_Total_Energy_ev -6593.27104

PM7_Electronic_Energy_ev -69798.61672

PM7_Dipole_Debye 7.90558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 540.21

PM7_COSMO_Volue_cubic_ang 678.36

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.505624885306069

OPENEYE_Name 4-[(1~{R},2~{R},4~{S},5~{S})-5-[(4-carbamimidoyl-1-naphthyl)oxy]-2,4-diguanidino-cyclohexoxy]naphthalene-1-carboxamidine

SMILES c1ccc2c(c1)c(ccc2OC3CC(C(CC3NC(=N)N)NC(=N)N)Oc4ccc(c5c4cccc5)C(=N)N)C(=N)N

Canonical_SMILES NC(=N)N[C@@H]1C[C@H](NC(=N)N)[C@H](C[C@H]1Oc1ccc(c2c1cccc2)C(=N)N)Oc1ccc(c2c1cccc2)C(=N)N

InChI 1/C30H34N10O2/c31-27(32)19-9-11-23(17-7-3-1-5-15(17)19)41-25-14-26(22(40-30(37)38)13-21(25)39-29(35)36)42-24-12-10-20(28(33)34)16-6-2-4-8-18(16)24/h1-12,21-22,25-26H,13-14H2,(H3,31,32)(H3,33,34)(H4,35,36,39)(H4,37,38,40)/f/h31,33,35,37,39-40H,32,34,36,38H2

InChI_3D 1S/C30H34N10O2/c31-27(32)19-9-11-23(17-7-3-1-5-15(17)19)41-25-14-26(22(40-30(37)38)13-21(25)39-29(35)36)42-24-12-10-20(28(33)34)16-6-2-4-8-18(16)24/h1-12,21-22,25-26H,13-14H2,(H3,31,32)(H3,33,34)(H4,35,36,39)(H4,37,38,40)/t21-,22+,25-,26+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,25,26,13,14,15,16,17,18,27,28,19,20,29,30,21,22,23,24,31,35,32,36,33,37,34,38,39,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33,34)(35,36,37,38)(39,40)(41,42)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,33)(32,34)(35,37)(36,38)(39,40)(41,42)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;s9;s10;d5;d6;d7s13;d8s14;d9s13;d10s14;d11s15;d12s16;s17;s18;;;;;s25;s25;s26s27;s26s28;w21;w22;w23;w24;s21;s22;s23;s24;s23s27;s24s28;s19s29;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;/rC:;2.9331,11.1166,0;0,1.0057,0;3.8026,10.6112,0;.8679,-.4978,0;2.0666,10.6164,0;.8679,1.5135,0;3.8054,9.6057,0;3.4748,.0022,0;1.1888,8.1114,0;3.4735,1.0079,0;2.0589,7.6071,0;1.7371,0,0;2.0601,9.6148,0;1.7358,1.0057,0;2.9303,9.1105,0;2.6038,-.4989,0;1.1932,9.1162,0;2.6012,1.5124,0;2.9334,8.1077,0;2.6037,-1.4989,0;.3288,9.6189,0;5.9658,2.072,0;7.1711,6.4022,0;5.4369,5.2589,0;3.4623,4.9104,0;5.0938,4.3196,0;4.7895,6.0279,0;4.1097,4.1414,0;3.7989,5.8575,0;1.7376,-1.9988,0;.3318,10.6188,0;6.8305,2.5743,0;7.1709,5.4022,0;3.4696,-1.999,0;-.5388,9.1215,0;5.9685,1.072,0;8.0373,6.902,0;5.0984,2.5696,0;6.3052,6.9025,0;2.5965,3.2624,0;3.7993,7.6075,0;-.4327,-.2506,0;2.9338,11.6166,0;-.4337,1.2544,0;4.2356,10.8612,0;.8677,-.9978,0;1.6344,10.8679,0;.8679,2.0135,0;4.2377,9.3544,0;3.9078,-.2478,0;.755,7.8627,0;3.9064,1.258,0;2.0576,7.1071,0;5.8699,5.0088,0;5.758,5.6422,0;3.0279,5.1579,0;3.1423,4.5262,0;5.5862,4.2332,0;4.6195,6.4981,0;4.2824,3.6722,0;3.3062,5.9425,0;1.7375,-2.4988,0;-.1004,10.8702,0;7.2642,2.3254,0;7.6038,5.1521,0;3.9027,-1.7491,0;3.4696,-2.499,0;-.5403,8.6215,0;-.971,9.3728,0;6.4021,.8231,0;5.5361,.8208,0;8.4702,6.6519,0;8.0374,7.402,0;4.6661,2.3185,0;6.3054,7.4025,0;

Duplicates CHEMBL5186188_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186188_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186188_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186188_s0_p0.sdf

Formula	C₃₀H₃₄N₁₀O₂
MW	566.66
InChIKey	WPTPTIZJFDBODF-OAUNJTOENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.75
logP	6.2352
PSA	242
MR	166.222
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.79866
PM7_Total_Energy_ev	-6593.27104
PM7_Electronic_Energy_ev	-69798.61672
PM7_Dipole_Debye	7.90558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	540.21
PM7_COSMO_Volue_cubic_ang	678.36
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.505624885306069
OPENEYE_Name	4-[(1~{R},2~{R},4~{S},5~{S})-5-[(4-carbamimidoyl-1-naphthyl)oxy]-2,4-diguanidino-cyclohexoxy]naphthalene-1-carboxamidine
SMILES	c1ccc2c(c1)c(ccc2OC3CC(C(CC3NC(=N)N)NC(=N)N)Oc4ccc(c5c4cccc5)C(=N)N)C(=N)N
Canonical_SMILES	NC(=N)N[C@@H]1C[C@H](NC(=N)N)[C@H](C[C@H]1Oc1ccc(c2c1cccc2)C(=N)N)Oc1ccc(c2c1cccc2)C(=N)N
InChI	1/C30H34N10O2/c31-27(32)19-9-11-23(17-7-3-1-5-15(17)19)41-25-14-26(22(40-30(37)38)13-21(25)39-29(35)36)42-24-12-10-20(28(33)34)16-6-2-4-8-18(16)24/h1-12,21-22,25-26H,13-14H2,(H3,31,32)(H3,33,34)(H4,35,36,39)(H4,37,38,40)/f/h31,33,35,37,39-40H,32,34,36,38H2
InChI_3D	1S/C30H34N10O2/c31-27(32)19-9-11-23(17-7-3-1-5-15(17)19)41-25-14-26(22(40-30(37)38)13-21(25)39-29(35)36)42-24-12-10-20(28(33)34)16-6-2-4-8-18(16)24/h1-12,21-22,25-26H,13-14H2,(H3,31,32)(H3,33,34)(H4,35,36,39)(H4,37,38,40)/t21-,22+,25-,26+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,25,26,13,14,15,16,17,18,27,28,19,20,29,30,21,22,23,24,31,35,32,36,33,37,34,38,39,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33,34)(35,36,37,38)(39,40)(41,42)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,33)(32,34)(35,37)(36,38)(39,40)(41,42)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;s9;s10;d5;d6;d7s13;d8s14;d9s13;d10s14;d11s15;d12s16;s17;s18;;;;;s25;s25;s26s27;s26s28;w21;w22;w23;w24;s21;s22;s23;s24;s23s27;s24s28;s19s29;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;/rC:;2.9331,11.1166,0;0,1.0057,0;3.8026,10.6112,0;.8679,-.4978,0;2.0666,10.6164,0;.8679,1.5135,0;3.8054,9.6057,0;3.4748,.0022,0;1.1888,8.1114,0;3.4735,1.0079,0;2.0589,7.6071,0;1.7371,0,0;2.0601,9.6148,0;1.7358,1.0057,0;2.9303,9.1105,0;2.6038,-.4989,0;1.1932,9.1162,0;2.6012,1.5124,0;2.9334,8.1077,0;2.6037,-1.4989,0;.3288,9.6189,0;5.9658,2.072,0;7.1711,6.4022,0;5.4369,5.2589,0;3.4623,4.9104,0;5.0938,4.3196,0;4.7895,6.0279,0;4.1097,4.1414,0;3.7989,5.8575,0;1.7376,-1.9988,0;.3318,10.6188,0;6.8305,2.5743,0;7.1709,5.4022,0;3.4696,-1.999,0;-.5388,9.1215,0;5.9685,1.072,0;8.0373,6.902,0;5.0984,2.5696,0;6.3052,6.9025,0;2.5965,3.2624,0;3.7993,7.6075,0;-.4327,-.2506,0;2.9338,11.6166,0;-.4337,1.2544,0;4.2356,10.8612,0;.8677,-.9978,0;1.6344,10.8679,0;.8679,2.0135,0;4.2377,9.3544,0;3.9078,-.2478,0;.755,7.8627,0;3.9064,1.258,0;2.0576,7.1071,0;5.8699,5.0088,0;5.758,5.6422,0;3.0279,5.1579,0;3.1423,4.5262,0;5.5862,4.2332,0;4.6195,6.4981,0;4.2824,3.6722,0;3.3062,5.9425,0;1.7375,-2.4988,0;-.1004,10.8702,0;7.2642,2.3254,0;7.6038,5.1521,0;3.9027,-1.7491,0;3.4696,-2.499,0;-.5403,8.6215,0;-.971,9.3728,0;6.4021,.8231,0;5.5361,.8208,0;8.4702,6.6519,0;8.0374,7.402,0;4.6661,2.3185,0;6.3054,7.4025,0;
Duplicates	CHEMBL5186188_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186188_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186188_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186188_s0_p0.sdf