CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190663_s0_p7_t0 (2532911)

Formula C₂₁H₂₂N₇O

MW 388.45

InChIKey MJIFWPREOPZXOH-UHRYZRTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 5.1508

PSA 130.45

MR 116.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.99008

PM7_Total_Energy_ev -4467.71911

PM7_Electronic_Energy_ev -34154.42264

PM7_Dipole_Debye 33.43711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -4.235

PM7_COSMO_Area_square_ang 427.33

PM7_COSMO_Volue_cubic_ang 463.5

PM7_Electron_Affinity_ev 4.235

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 6.055

PM7_Global_Hardness_ev 3.0275

PM7_Global_Softness_ev 0.33030553261767137

PM7_Chemical_Potential_ev -7.2625

PM7_Electronigativity_ev 7.2625

PM7_Back_Donation_Energy_ev -0.756875

PM7_Electrophilicity_ev 8.710802023121387

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

SMILES c1ccnc(c1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=[NH2+])N)C

Canonical_SMILES NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1ccccn1)C

InChI 1/C21H21N7O/c1-14(27-28-20(22)23)15-5-9-17(10-6-15)25-21(29)26-18-11-7-16(8-12-18)19-4-2-3-13-24-19/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/p+1/fC21H22N7O/h25-26,28H,22-23H2/q+1

InChI_3D 1S/C21H22N7O/c1-14(27-28-20(22)23)15-5-9-17(10-6-15)25-21(29)26-18-11-7-16(8-12-18)19-4-2-3-13-24-19/h2-13,28H,22-23H2,1H3,(H2,25,26,29)/b27-14+

AuxInfo 1/1/N:21,1,2,11,5,6,3,4,9,10,7,8,12,18,14,13,16,15,17,19,20,23,25,22,27,26,24,28,29/E:(5,6)(7,8)(9,10)(11,12)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11s13;s14;;;s18;d12s17;d19;w18;s19;s15s20;s16s20;s19s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;s26;s27;s28;s23;/rC:;-.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;5.0104,7.8836,0;3.2755,7.8887,0;3.4701,1.9951,0;2.6071,3.5002,0;5.0075,6.8784,0;3.2725,6.8835,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;4.1444,8.3837,0;3.479,3.0002,0;4.1385,6.3733,0;.8675,1.5027,0;4.1474,9.3837,0;5.8853,11.3785,0;5.0001,4.8707,0;3.2828,9.8862,0;0,2.0104,0;6.7499,10.876,0;5.0149,9.8811,0;5.8883,12.3785,0;4.9971,3.8707,0;4.1355,5.3733,0;5.0178,10.8811,0;5.8676,5.3682,0;0,-.5,0;-1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;5.4438,8.133,0;2.8435,8.1406,0;3.9016,1.7425,0;2.6071,4.0002,0;5.4405,6.6284,0;2.838,6.6361,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0315,9.4539,0;3.5341,10.3185,0;2.8505,10.1375,0;6.7484,10.376,0;5.456,12.6298,0;6.322,12.6273,0;5.4294,3.6195,0;3.7018,5.1246,0;4.5855,11.1324,0;7.1836,11.1247,0;

Duplicates CHEMBL5190663_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p7_t0.sdf

Formula	C₂₁H₂₂N₇O
MW	388.45
InChIKey	MJIFWPREOPZXOH-UHRYZRTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	5.1508
PSA	130.45
MR	116.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.99008
PM7_Total_Energy_ev	-4467.71911
PM7_Electronic_Energy_ev	-34154.42264
PM7_Dipole_Debye	33.43711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-4.235
PM7_COSMO_Area_square_ang	427.33
PM7_COSMO_Volue_cubic_ang	463.5
PM7_Electron_Affinity_ev	4.235
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	6.055
PM7_Global_Hardness_ev	3.0275
PM7_Global_Softness_ev	0.33030553261767137
PM7_Chemical_Potential_ev	-7.2625
PM7_Electronigativity_ev	7.2625
PM7_Back_Donation_Energy_ev	-0.756875
PM7_Electrophilicity_ev	8.710802023121387
OPENEYE_Name	[amino-[(2~{E})-2-[1-[4-[[4-(2-pyridyl)phenyl]carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium
SMILES	c1ccnc(c1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=[NH2+])N)C
Canonical_SMILES	NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1ccccn1)C
InChI	1/C21H21N7O/c1-14(27-28-20(22)23)15-5-9-17(10-6-15)25-21(29)26-18-11-7-16(8-12-18)19-4-2-3-13-24-19/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/p+1/fC21H22N7O/h25-26,28H,22-23H2/q+1
InChI_3D	1S/C21H22N7O/c1-14(27-28-20(22)23)15-5-9-17(10-6-15)25-21(29)26-18-11-7-16(8-12-18)19-4-2-3-13-24-19/h2-13,28H,22-23H2,1H3,(H2,25,26,29)/b27-14+
AuxInfo	1/1/N:21,1,2,11,5,6,3,4,9,10,7,8,12,18,14,13,16,15,17,19,20,23,25,22,27,26,24,28,29/E:(5,6)(7,8)(9,10)(11,12)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11s13;s14;;;s18;d12s17;d19;w18;s19;s15s20;s16s20;s19s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;s26;s27;s28;s23;/rC:;-.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;5.0104,7.8836,0;3.2755,7.8887,0;3.4701,1.9951,0;2.6071,3.5002,0;5.0075,6.8784,0;3.2725,6.8835,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;4.1444,8.3837,0;3.479,3.0002,0;4.1385,6.3733,0;.8675,1.5027,0;4.1474,9.3837,0;5.8853,11.3785,0;5.0001,4.8707,0;3.2828,9.8862,0;0,2.0104,0;6.7499,10.876,0;5.0149,9.8811,0;5.8883,12.3785,0;4.9971,3.8707,0;4.1355,5.3733,0;5.0178,10.8811,0;5.8676,5.3682,0;0,-.5,0;-1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;5.4438,8.133,0;2.8435,8.1406,0;3.9016,1.7425,0;2.6071,4.0002,0;5.4405,6.6284,0;2.838,6.6361,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0315,9.4539,0;3.5341,10.3185,0;2.8505,10.1375,0;6.7484,10.376,0;5.456,12.6298,0;6.322,12.6273,0;5.4294,3.6195,0;3.7018,5.1246,0;4.5855,11.1324,0;7.1836,11.1247,0;
Duplicates	CHEMBL5190663_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p7_t0.sdf