CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187556_s0_p7_t0 (2529479)

Formula C₁₉H₂₃N₆O

MW 351.43

InChIKey HMTKPGXFZKMCEM-RTZQNNAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.9662

PSA 117.56

MR 105.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.30881

PM7_Total_Energy_ev -4049.08542

PM7_Electronic_Energy_ev -30275.92232

PM7_Dipole_Debye 30.04292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.364

PM7_LUMO_Energy_ev -4.226

PM7_COSMO_Area_square_ang 400.2

PM7_COSMO_Volue_cubic_ang 430.72

PM7_Electron_Affinity_ev 4.226

PM7_Ionization_Energy_ev 10.364

PM7_Energy_Gap_ev 6.138

PM7_Global_Hardness_ev 3.069

PM7_Global_Softness_ev 0.3258390355164549

PM7_Chemical_Potential_ev -7.295

PM7_Electronigativity_ev 7.295

PM7_Back_Donation_Energy_ev -0.76725

PM7_Electrophilicity_ev 8.670092049527533

OPENEYE_Name [amino-[(2~{E})-2-[1-[4-[(4-cyclopropylphenyl)carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium

SMILES c1cc(ccc1C(=NNC(=[NH2+])N)C)NC(=O)Nc2ccc(cc2)C3CC3

Canonical_SMILES NC(=[NH2])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)/p+1/fC19H23N6O/h22-23,25H,20-21H2/q+1

InChI_3D 1S/C19H23N6O/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/h4-11,14,25H,2-3,20-21H2,1H3,(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:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s16;s10s16s17;s13;d14;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;s20;/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;2.5981,-2.5,0;.866,-1.5,0;1.7321,-4,0;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;2.5981,-2,0;2.1651,-4.25,0;1.299,-4.25,0;-.433,3.2604,0;.433,4.7604,0;.433,-2.75,0;3.0311,-2.75,0;

Duplicates CHEMBL5187556_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p7_t0.sdf

Formula	C₁₉H₂₃N₆O
MW	351.43
InChIKey	HMTKPGXFZKMCEM-RTZQNNAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.9662
PSA	117.56
MR	105.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.30881
PM7_Total_Energy_ev	-4049.08542
PM7_Electronic_Energy_ev	-30275.92232
PM7_Dipole_Debye	30.04292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.364
PM7_LUMO_Energy_ev	-4.226
PM7_COSMO_Area_square_ang	400.2
PM7_COSMO_Volue_cubic_ang	430.72
PM7_Electron_Affinity_ev	4.226
PM7_Ionization_Energy_ev	10.364
PM7_Energy_Gap_ev	6.138
PM7_Global_Hardness_ev	3.069
PM7_Global_Softness_ev	0.3258390355164549
PM7_Chemical_Potential_ev	-7.295
PM7_Electronigativity_ev	7.295
PM7_Back_Donation_Energy_ev	-0.76725
PM7_Electrophilicity_ev	8.670092049527533
OPENEYE_Name	[amino-[(2~{E})-2-[1-[4-[(4-cyclopropylphenyl)carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium
SMILES	c1cc(ccc1C(=NNC(=[NH2+])N)C)NC(=O)Nc2ccc(cc2)C3CC3
Canonical_SMILES	NC(=[NH2])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)/p+1/fC19H23N6O/h22-23,25H,20-21H2/q+1
InChI_3D	1S/C19H23N6O/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/h4-11,14,25H,2-3,20-21H2,1H3,(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:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s16;s10s16s17;s13;d14;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;s20;/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;2.5981,-2.5,0;.866,-1.5,0;1.7321,-4,0;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;2.5981,-2,0;2.1651,-4.25,0;1.299,-4.25,0;-.433,3.2604,0;.433,4.7604,0;.433,-2.75,0;3.0311,-2.75,0;
Duplicates	CHEMBL5187556_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187556_s0_p7_t0.sdf