CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194288_s0_p7_t0 (2536890)

Formula C₂₃H₂₅N₆O

MW 401.49

InChIKey NUNWUUZRXDIYHV-IWRDPDLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

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 4.94

logP 6.0642

PSA 117.56

MR 123.893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.20975

PM7_Total_Energy_ev -4568.1909

PM7_Electronic_Energy_ev -35996.08082

PM7_Dipole_Debye 36.04277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -4.229

PM7_COSMO_Area_square_ang 450.28

PM7_COSMO_Volue_cubic_ang 488.37

PM7_Electron_Affinity_ev 4.229

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 5.905

PM7_Global_Hardness_ev 2.9525

PM7_Global_Softness_ev 0.3386960203217612

PM7_Chemical_Potential_ev -7.1815

PM7_Electronigativity_ev 7.1815

PM7_Back_Donation_Energy_ev -0.738125

PM7_Electrophilicity_ev 8.73394449618967

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

SMILES c1cc(cc(c1)C)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=[NH2+])N)C

Canonical_SMILES NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1cccc(c1)C)C

InChI 1/C23H24N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14H,1-2H3,(H4,24,25,29)(H2,26,27,30)/p+1/fC23H25N6O/h26-27,29H,24-25H2/q+1

InChI_3D 1S/C23H25N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14,29H,24-25H2,1-2H3,(H2,26,27,30)/b28-16+

AuxInfo 1/1/N:22,23,1,7,2,5,6,3,4,10,11,8,9,12,16,19,15,13,14,18,17,20,21,24,26,28,27,25,29,30/E:(6,7)(8,9)(10,11)(12,13)(24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s3d4;s2d12s13;s5d6;d7s12;s8d9;s10d11;s15;;;s16;s19;d20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s26;s26;s27;s28;s29;s24;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;4.3304,-5.5256,0;6.0654,-5.5281,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3319,-4.5204,0;6.0669,-4.5229,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;5.1972,-6.0244,0;0,2.0104,0;3.4724,-1.0115,0;5.2001,-4.014,0;5.1957,-7.0244,0;3.4608,-9.0219,0;4.3362,-2.5127,0;0,3.0104,0;6.061,-7.5256,0;2.5955,-8.5206,0;4.329,-7.5231,0;3.4593,-10.0219,0;4.3377,-1.5127,0;5.2015,-3.014,0;4.3275,-8.5231,0;3.4695,-3.0115,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.8974,-5.7756,0;6.4977,-5.7794,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;3.8985,-4.2711,0;6.501,-4.2749,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.3117,-7.093,0;5.8104,-7.9583,0;6.4937,-7.7763,0;2.5962,-8.0206,0;3.026,-10.2712,0;3.892,-10.2725,0;4.7711,-1.2634,0;5.6349,-2.7646,0;4.7602,-8.7738,0;2.1621,-8.77,0;

Duplicates CHEMBL5194288_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p7_t0.sdf

Formula	C₂₃H₂₅N₆O
MW	401.49
InChIKey	NUNWUUZRXDIYHV-IWRDPDLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
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	4.94
logP	6.0642
PSA	117.56
MR	123.893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.20975
PM7_Total_Energy_ev	-4568.1909
PM7_Electronic_Energy_ev	-35996.08082
PM7_Dipole_Debye	36.04277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-4.229
PM7_COSMO_Area_square_ang	450.28
PM7_COSMO_Volue_cubic_ang	488.37
PM7_Electron_Affinity_ev	4.229
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	5.905
PM7_Global_Hardness_ev	2.9525
PM7_Global_Softness_ev	0.3386960203217612
PM7_Chemical_Potential_ev	-7.1815
PM7_Electronigativity_ev	7.1815
PM7_Back_Donation_Energy_ev	-0.738125
PM7_Electrophilicity_ev	8.73394449618967
OPENEYE_Name	[amino-[(2~{E})-2-[1-[4-[[4-(m-tolyl)phenyl]carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium
SMILES	c1cc(cc(c1)C)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=[NH2+])N)C
Canonical_SMILES	NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1cccc(c1)C)C
InChI	1/C23H24N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14H,1-2H3,(H4,24,25,29)(H2,26,27,30)/p+1/fC23H25N6O/h26-27,29H,24-25H2/q+1
InChI_3D	1S/C23H25N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14,29H,24-25H2,1-2H3,(H2,26,27,30)/b28-16+
AuxInfo	1/1/N:22,23,1,7,2,5,6,3,4,10,11,8,9,12,16,19,15,13,14,18,17,20,21,24,26,28,27,25,29,30/E:(6,7)(8,9)(10,11)(12,13)(24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s3d4;s2d12s13;s5d6;d7s12;s8d9;s10d11;s15;;;s16;s19;d20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s26;s26;s27;s28;s29;s24;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;4.3304,-5.5256,0;6.0654,-5.5281,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3319,-4.5204,0;6.0669,-4.5229,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;5.1972,-6.0244,0;0,2.0104,0;3.4724,-1.0115,0;5.2001,-4.014,0;5.1957,-7.0244,0;3.4608,-9.0219,0;4.3362,-2.5127,0;0,3.0104,0;6.061,-7.5256,0;2.5955,-8.5206,0;4.329,-7.5231,0;3.4593,-10.0219,0;4.3377,-1.5127,0;5.2015,-3.014,0;4.3275,-8.5231,0;3.4695,-3.0115,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.8974,-5.7756,0;6.4977,-5.7794,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;3.8985,-4.2711,0;6.501,-4.2749,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.3117,-7.093,0;5.8104,-7.9583,0;6.4937,-7.7763,0;2.5962,-8.0206,0;3.026,-10.2712,0;3.892,-10.2725,0;4.7711,-1.2634,0;5.6349,-2.7646,0;4.7602,-8.7738,0;2.1621,-8.77,0;
Duplicates	CHEMBL5194288_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p7_t0.sdf