CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197354_m2_s0_p0 (2540222)

Formula C₃₄H₄₀N₁₀O₃

MW 636.76

InChIKey KNACIZAAQYQWDE-XZDSVGEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.76

logP 5.1296

PSA 207.27

MR 189.039

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.6951

PM7_Total_Energy_ev -7463.07256

PM7_Electronic_Energy_ev -86296.63021

PM7_Dipole_Debye 6.73442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 594.63

PM7_COSMO_Volue_cubic_ang 775.65

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.302840322580645

OPENEYE_Name 1-[4-[3-(4-guanidinobutyl)-2,4,6-trioxo-5,5-bis(2-quinolylmethyl)hexahydropyrimidin-1-yl]butyl]guanidine

SMILES c1ccc2c(c1)ccc(n2)CC3(C(=O)N(C(=O)N(C3=O)CCCCNC(=N)N)CCCCNC(=N)N)Cc4ccc5ccccc5n4

Canonical_SMILES NC(=N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc2c(n1)cccc2)Cc1ccc2c(n1)cccc2

InChI 1/C34H40N10O3/c35-31(36)39-17-5-7-19-43-29(45)34(21-25-15-13-23-9-1-3-11-27(23)41-25,22-26-16-14-24-10-2-4-12-28(24)42-26)30(46)44(33(43)47)20-8-6-18-40-32(37)38/h1-4,9-16H,5-8,17-22H2,(H4,35,36,39)(H4,37,38,40)/f/h35,37,39-40H,36,38H2

InChI_3D 1S/C34H40N10O3/c35-31(36)39-17-5-7-19-43-29(45)34(21-25-15-13-23-9-1-3-11-27(23)41-25,22-26-16-14-24-10-2-4-12-28(24)42-26)30(46)44(33(43)47)20-8-6-18-40-32(37)38/h1-4,9-16H,5-8,17-22H2,(H4,35,36,39)(H4,37,38,40)

AuxInfo 1/1/N:1,2,3,4,29,30,27,28,5,6,9,10,7,8,11,12,33,34,31,32,25,26,13,14,17,18,15,16,19,20,22,23,21,24,37,41,38,42,43,44,35,36,39,40,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,37)(36,38)(39,40)(41,42)(43,44)(45,46)/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;d5s7;d6s8;d9s13;d10s14;s11;s12;;;;;;s19s20;s17s24;s18s24;;;s27;s28;s27;s28;s29;s30;s15d17;s16d18;w22;w23;s19s21s31;s20s21s32;s22;s23;s22s33;s23s34;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s41;s41;s42;s42;s43;s44;/rC:;7.1872,-3.83,0;0,1.0089,0;6.1935,-3.6557,0;.8707,-.4993,0;7.8294,-3.0586,0;2.6039,-.5053,0;8.1347,-1.3525,0;.8707,1.5185,0;5.8419,-2.7101,0;3.4805,-.0073,0;7.7956,-.4031,0;1.7371,0,0;7.4873,-2.119,0;1.7414,1.0089,0;6.4943,-1.9405,0;3.4848,1.0014,0;6.8028,-.2246,0;5.2324,3.1377,0;6.8591,2.5339,0;6.5683,4.2444,0;1.4008,7.7646,0;12.4893,5.2381,0;5.8737,2.3637,0;4.3535,1.4968,0;6.4649,.7166,0;4.3006,5.6219,0;9.1818,3.8027,0;3.6627,6.392,0;10.1679,3.9688,0;4.9386,4.8519,0;8.1957,3.6366,0;3.0247,7.162,0;11.154,4.1349,0;2.6125,1.5125,0;6.1487,-.9955,0;1.0529,6.8271,0;11.8524,6.009,0;5.5766,4.0818,0;7.2096,3.4705,0;.7628,8.5347,0;13.4754,5.4042,0;2.3867,7.9321,0;12.1401,4.3011,0;4.247,2.9673,0;7.4971,1.7638,0;6.9189,5.181,0;-.4326,-.2506,0;7.3593,-4.2994,0;-.4338,1.2576,0;5.8736,-4.04,0;.8712,-.9993,0;8.322,-3.1445,0;2.6011,-1.0053,0;8.6267,-1.4416,0;.8707,2.0185,0;5.3494,-2.6237,0;3.9121,-.2597,0;8.1188,-.0216,0;4.1058,1.9311,0;4.6012,1.0624,0;5.9943,.5477,0;6.9355,.8855,0;4.6857,5.9409,0;3.9156,5.303,0;9.2648,3.3096,0;9.0987,4.2957,0;3.2776,6.073,0;4.0477,6.711,0;10.0848,4.4619,0;10.2509,3.4758,0;5.3236,5.1709,0;4.5536,4.5329,0;8.2787,3.1435,0;8.1126,4.1296,0;2.6396,6.8431,0;3.4097,7.481,0;11.0709,4.628,0;11.237,3.6419,0;1.3719,6.4421,0;11.3593,5.926,0;.2699,8.4509,0;.9368,9.0034,0;13.65,5.8727,0;13.7938,5.0188,0;2.5606,8.4009,0;12.4585,3.9156,0;

Duplicates CHEMBL5197354_m2_s0_p0;CHEMBL5222226_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197354_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197354_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197354_m2_s0_p0.sdf

Formula	C₃₄H₄₀N₁₀O₃
MW	636.76
InChIKey	KNACIZAAQYQWDE-XZDSVGEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.76
logP	5.1296
PSA	207.27
MR	189.039
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.6951
PM7_Total_Energy_ev	-7463.07256
PM7_Electronic_Energy_ev	-86296.63021
PM7_Dipole_Debye	6.73442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	594.63
PM7_COSMO_Volue_cubic_ang	775.65
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.302840322580645
OPENEYE_Name	1-[4-[3-(4-guanidinobutyl)-2,4,6-trioxo-5,5-bis(2-quinolylmethyl)hexahydropyrimidin-1-yl]butyl]guanidine
SMILES	c1ccc2c(c1)ccc(n2)CC3(C(=O)N(C(=O)N(C3=O)CCCCNC(=N)N)CCCCNC(=N)N)Cc4ccc5ccccc5n4
Canonical_SMILES	NC(=N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc2c(n1)cccc2)Cc1ccc2c(n1)cccc2
InChI	1/C34H40N10O3/c35-31(36)39-17-5-7-19-43-29(45)34(21-25-15-13-23-9-1-3-11-27(23)41-25,22-26-16-14-24-10-2-4-12-28(24)42-26)30(46)44(33(43)47)20-8-6-18-40-32(37)38/h1-4,9-16H,5-8,17-22H2,(H4,35,36,39)(H4,37,38,40)/f/h35,37,39-40H,36,38H2
InChI_3D	1S/C34H40N10O3/c35-31(36)39-17-5-7-19-43-29(45)34(21-25-15-13-23-9-1-3-11-27(23)41-25,22-26-16-14-24-10-2-4-12-28(24)42-26)30(46)44(33(43)47)20-8-6-18-40-32(37)38/h1-4,9-16H,5-8,17-22H2,(H4,35,36,39)(H4,37,38,40)
AuxInfo	1/1/N:1,2,3,4,29,30,27,28,5,6,9,10,7,8,11,12,33,34,31,32,25,26,13,14,17,18,15,16,19,20,22,23,21,24,37,41,38,42,43,44,35,36,39,40,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,37)(36,38)(39,40)(41,42)(43,44)(45,46)/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;d5s7;d6s8;d9s13;d10s14;s11;s12;;;;;;s19s20;s17s24;s18s24;;;s27;s28;s27;s28;s29;s30;s15d17;s16d18;w22;w23;s19s21s31;s20s21s32;s22;s23;s22s33;s23s34;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s41;s41;s42;s42;s43;s44;/rC:;7.1872,-3.83,0;0,1.0089,0;6.1935,-3.6557,0;.8707,-.4993,0;7.8294,-3.0586,0;2.6039,-.5053,0;8.1347,-1.3525,0;.8707,1.5185,0;5.8419,-2.7101,0;3.4805,-.0073,0;7.7956,-.4031,0;1.7371,0,0;7.4873,-2.119,0;1.7414,1.0089,0;6.4943,-1.9405,0;3.4848,1.0014,0;6.8028,-.2246,0;5.2324,3.1377,0;6.8591,2.5339,0;6.5683,4.2444,0;1.4008,7.7646,0;12.4893,5.2381,0;5.8737,2.3637,0;4.3535,1.4968,0;6.4649,.7166,0;4.3006,5.6219,0;9.1818,3.8027,0;3.6627,6.392,0;10.1679,3.9688,0;4.9386,4.8519,0;8.1957,3.6366,0;3.0247,7.162,0;11.154,4.1349,0;2.6125,1.5125,0;6.1487,-.9955,0;1.0529,6.8271,0;11.8524,6.009,0;5.5766,4.0818,0;7.2096,3.4705,0;.7628,8.5347,0;13.4754,5.4042,0;2.3867,7.9321,0;12.1401,4.3011,0;4.247,2.9673,0;7.4971,1.7638,0;6.9189,5.181,0;-.4326,-.2506,0;7.3593,-4.2994,0;-.4338,1.2576,0;5.8736,-4.04,0;.8712,-.9993,0;8.322,-3.1445,0;2.6011,-1.0053,0;8.6267,-1.4416,0;.8707,2.0185,0;5.3494,-2.6237,0;3.9121,-.2597,0;8.1188,-.0216,0;4.1058,1.9311,0;4.6012,1.0624,0;5.9943,.5477,0;6.9355,.8855,0;4.6857,5.9409,0;3.9156,5.303,0;9.2648,3.3096,0;9.0987,4.2957,0;3.2776,6.073,0;4.0477,6.711,0;10.0848,4.4619,0;10.2509,3.4758,0;5.3236,5.1709,0;4.5536,4.5329,0;8.2787,3.1435,0;8.1126,4.1296,0;2.6396,6.8431,0;3.4097,7.481,0;11.0709,4.628,0;11.237,3.6419,0;1.3719,6.4421,0;11.3593,5.926,0;.2699,8.4509,0;.9368,9.0034,0;13.65,5.8727,0;13.7938,5.0188,0;2.5606,8.4009,0;12.4585,3.9156,0;
Duplicates	CHEMBL5197354_m2_s0_p0;CHEMBL5222226_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197354_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197354_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197354_m2_s0_p0.sdf