CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187556_s0_p0_t0 (2529478)

Formula C₁₉H₂₂N₆O

MW 350.42

InChIKey HMTKPGXFZKMCEM-FEDFNZJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.752

PSA 115.39

MR 104.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.62881

PM7_Total_Energy_ev -4040.89518

PM7_Electronic_Energy_ev -29891.29545

PM7_Dipole_Debye 8.44145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 398.63

PM7_COSMO_Volue_cubic_ang 428.4

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.532266592920354

OPENEYE_Name 1-(4-cyclopropylphenyl)-3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]urea

SMILES c1cc(ccc1C(=NNC(=N)N)C)NC(=O)Nc2ccc(cc2)C3CC3

Canonical_SMILES NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)C1CC1)C

InChI 1/C19H22N6O/c1-12(24-25-18(20)21)13-4-8-16(9-5-13)22-19(26)23-17-10-6-15(7-11-17)14-2-3-14/h4-11,14H,2-3H2,1H3,(H4,20,21,25)(H2,22,23,26)/f/h20,22-23,25H,21H2

InChI_3D 1S/C19H22N6O/c1-12(24-25-18(20)21)13-4-8-16(9-5-13)22-19(26)23-17-10-6-15(7-11-17)14-2-3-14/h4-11,14H,2-3H2,1H3,(H4,20,21,25)(H2,22,23,26)/b24-12+

AuxInfo 1/1/N:19,16,17,1,2,3,4,5,6,7,8,13,9,18,10,11,12,14,15,20,22,23,24,21,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s16;s10s16s17;s13;w14;w13;s14;s11s15;s12s15;s14s21;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;;3.4731,6.0156,0;0,2.0104,0;1.7321,5.0104,0;0,-1,0;-1.7321,-3,0;.866,3.5104,0;5.6332,6.1236,0;5.9756,7.0631,0;4.9887,6.8906,0;.866,-1.5,0;-1.732,-4,0;-.866,-1.5,0;-2.5981,-2.5,0;0,3.0104,0;.866,4.5104,0;-.866,-2.5,0;1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;6.0662,5.8736,0;5.312,5.7404,0;5.9761,7.5631,0;6.4679,6.976,0;4.818,7.3606,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.299,-4.25,0;-3.0311,-2.75,0;-2.5981,-2,0;-.433,3.2604,0;.433,4.7604,0;-.433,-2.75,0;

Duplicates CHEMBL5187556_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p0_t0.sdf

Formula	C₁₉H₂₂N₆O
MW	350.42
InChIKey	HMTKPGXFZKMCEM-FEDFNZJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.752
PSA	115.39
MR	104.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.62881
PM7_Total_Energy_ev	-4040.89518
PM7_Electronic_Energy_ev	-29891.29545
PM7_Dipole_Debye	8.44145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	398.63
PM7_COSMO_Volue_cubic_ang	428.4
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.532266592920354
OPENEYE_Name	1-(4-cyclopropylphenyl)-3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]urea
SMILES	c1cc(ccc1C(=NNC(=N)N)C)NC(=O)Nc2ccc(cc2)C3CC3
Canonical_SMILES	NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)C1CC1)C
InChI	1/C19H22N6O/c1-12(24-25-18(20)21)13-4-8-16(9-5-13)22-19(26)23-17-10-6-15(7-11-17)14-2-3-14/h4-11,14H,2-3H2,1H3,(H4,20,21,25)(H2,22,23,26)/f/h20,22-23,25H,21H2
InChI_3D	1S/C19H22N6O/c1-12(24-25-18(20)21)13-4-8-16(9-5-13)22-19(26)23-17-10-6-15(7-11-17)14-2-3-14/h4-11,14H,2-3H2,1H3,(H4,20,21,25)(H2,22,23,26)/b24-12+
AuxInfo	1/1/N:19,16,17,1,2,3,4,5,6,7,8,13,9,18,10,11,12,14,15,20,22,23,24,21,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s16;s10s16s17;s13;w14;w13;s14;s11s15;s12s15;s14s21;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s19;s20;s22;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;;3.4731,6.0156,0;0,2.0104,0;1.7321,5.0104,0;0,-1,0;-1.7321,-3,0;.866,3.5104,0;5.6332,6.1236,0;5.9756,7.0631,0;4.9887,6.8906,0;.866,-1.5,0;-1.732,-4,0;-.866,-1.5,0;-2.5981,-2.5,0;0,3.0104,0;.866,4.5104,0;-.866,-2.5,0;1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;6.0662,5.8736,0;5.312,5.7404,0;5.9761,7.5631,0;6.4679,6.976,0;4.818,7.3606,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.299,-4.25,0;-3.0311,-2.75,0;-2.5981,-2,0;-.433,3.2604,0;.433,4.7604,0;-.433,-2.75,0;
Duplicates	CHEMBL5187556_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p0_t0.sdf