CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100019_s0_p0_t1 (21)

Formula C₂₃H₃₂N₄

MW 364.53

InChIKey NYKAPLZWGRSGEZ-XVWANHINNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.2508

PSA 66.76

MR 123.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 404.40524

PM7_Total_Energy_ev -3985.87834

PM7_Electronic_Energy_ev -38637.19774

PM7_Dipole_Debye 32.83493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.412

PM7_LUMO_Energy_ev -6.68

PM7_COSMO_Area_square_ang 380.85

PM7_COSMO_Volue_cubic_ang 471.49

PM7_Electron_Affinity_ev 6.68

PM7_Ionization_Energy_ev 12.412

PM7_Energy_Gap_ev 5.732

PM7_Global_Hardness_ev 2.866

PM7_Global_Softness_ev 0.34891835310537334

PM7_Chemical_Potential_ev -9.546

PM7_Electronigativity_ev 9.546

PM7_Back_Donation_Energy_ev -0.7165

PM7_Electrophilicity_ev 15.897787159804606

OPENEYE_Name (~{Z})-[(6~{a}~{R},8~{S},13~{a}~{S})-6~{a},8,13-trimethyl-5,7,8,13~{a}-tetrahydroquinolino[4,3-b][1]benzazepin-6-ylidene]-(3-azaniumylpropyl)ammonium

SMILES c1ccc2c(c1)C(CC3(C(=[NH+]CCC[NH3+])Nc4ccccc4C3N2C)C)C

Canonical_SMILES [NH3+]CCC/[NH]=C/1Nc2ccccc2[C@H]2[C@@]1(C)C[C@H](C)c1c(N2C)cccc1

InChI 1/C23H30N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26)/p+2/fC23H32N4/h24-26H/q+2

InChI_3D 1S/C23H31N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21,25-26H,8,13-15,24H2,1-3H3/p+1/b25-22-/t16-,21-,23+/m0/s1

AuxInfo 1/1/N:18,19,20,2,1,4,3,21,5,6,8,7,23,22,14,15,9,10,12,11,16,13,17,27,26,24,25/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s14;s10;s13s14s16;s15;s17;;;s21;s21;s12s13;s11s16s20;w13s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;1.6441,-5.5154,0;-.5,-.866,0;2.5451,-5.9493,0;1,0,0;1.5694,-4.5182,0;0,-1.7321,0;3.3713,-5.386,0;1.5,-.866,0;2.3956,-3.9549,0;1,-1.7321,0;3.2966,-4.3888,0;4.0481,-2.8282,0;3.2219,-1.3972,0;2.4888,-.717,0;2.3209,-2.9577,0;3.1472,-2.3944,0;3.3151,-.1537,0;2.2811,-1.8944,0;.6852,-3.396,0;6.6763,-3.1327,0;5.7753,-2.6988,0;6.2424,-4.0337,0;4.1228,-3.8254,0;1.3653,-2.6629,0;4.8744,-2.2649,0;5.8085,-4.9346,0;-.25,.433,0;1.231,-5.7971,0;-1,-.866,0;2.5825,-6.4479,0;1.25,.433,0;1.1189,-4.3013,0;-.25,-2.1651,0;3.8218,-5.6029,0;3.4719,-.9641,0;3.6997,-1.5445,0;2.3062,-.2515,0;2.7714,-3.1746,0;3.5967,-.5668,0;3.0334,.2595,0;3.7282,.128,0;2.5311,-1.4613,0;2.0311,-2.3274,0;1.8481,-1.6444,0;1.0517,-3.7361,0;.3186,-3.0559,0;.3451,-3.7625,0;6.8932,-2.6822,0;7.1268,-3.3496,0;5.9923,-2.2483,0;5.5584,-3.1493,0;5.7919,-3.8167,0;6.6929,-4.2506,0;4.5733,-4.0424,0;4.837,-1.7663,0;5.358,-4.7177,0;6.259,-5.1516,0;5.5916,-5.3851,0;

Duplicates CHEMBL100019_s0_p0_t1;CHEMBL100019_s0_p7_t0;CHEMBL100019_s0_p7_t1;CHEMBL1794831_m1_s0_p0_t1;CHEMBL1794831_m1_s0_p7_t0;CHEMBL1794831_m1_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t1.sdf

Formula	C₂₃H₃₂N₄
MW	364.53
InChIKey	NYKAPLZWGRSGEZ-XVWANHINNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.2508
PSA	66.76
MR	123.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	404.40524
PM7_Total_Energy_ev	-3985.87834
PM7_Electronic_Energy_ev	-38637.19774
PM7_Dipole_Debye	32.83493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.412
PM7_LUMO_Energy_ev	-6.68
PM7_COSMO_Area_square_ang	380.85
PM7_COSMO_Volue_cubic_ang	471.49
PM7_Electron_Affinity_ev	6.68
PM7_Ionization_Energy_ev	12.412
PM7_Energy_Gap_ev	5.732
PM7_Global_Hardness_ev	2.866
PM7_Global_Softness_ev	0.34891835310537334
PM7_Chemical_Potential_ev	-9.546
PM7_Electronigativity_ev	9.546
PM7_Back_Donation_Energy_ev	-0.7165
PM7_Electrophilicity_ev	15.897787159804606
OPENEYE_Name	(~{Z})-[(6~{a}~{R},8~{S},13~{a}~{S})-6~{a},8,13-trimethyl-5,7,8,13~{a}-tetrahydroquinolino[4,3-b][1]benzazepin-6-ylidene]-(3-azaniumylpropyl)ammonium
SMILES	c1ccc2c(c1)C(CC3(C(=[NH+]CCC[NH3+])Nc4ccccc4C3N2C)C)C
Canonical_SMILES	[NH3+]CCC/[NH]=C/1Nc2ccccc2[C@H]2[C@@]1(C)C[C@H](C)c1c(N2C)cccc1
InChI	1/C23H30N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26)/p+2/fC23H32N4/h24-26H/q+2
InChI_3D	1S/C23H31N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21,25-26H,8,13-15,24H2,1-3H3/p+1/b25-22-/t16-,21-,23+/m0/s1
AuxInfo	1/1/N:18,19,20,2,1,4,3,21,5,6,8,7,23,22,14,15,9,10,12,11,16,13,17,27,26,24,25/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s14;s10;s13s14s16;s15;s17;;;s21;s21;s12s13;s11s16s20;w13s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;1.6441,-5.5154,0;-.5,-.866,0;2.5451,-5.9493,0;1,0,0;1.5694,-4.5182,0;0,-1.7321,0;3.3713,-5.386,0;1.5,-.866,0;2.3956,-3.9549,0;1,-1.7321,0;3.2966,-4.3888,0;4.0481,-2.8282,0;3.2219,-1.3972,0;2.4888,-.717,0;2.3209,-2.9577,0;3.1472,-2.3944,0;3.3151,-.1537,0;2.2811,-1.8944,0;.6852,-3.396,0;6.6763,-3.1327,0;5.7753,-2.6988,0;6.2424,-4.0337,0;4.1228,-3.8254,0;1.3653,-2.6629,0;4.8744,-2.2649,0;5.8085,-4.9346,0;-.25,.433,0;1.231,-5.7971,0;-1,-.866,0;2.5825,-6.4479,0;1.25,.433,0;1.1189,-4.3013,0;-.25,-2.1651,0;3.8218,-5.6029,0;3.4719,-.9641,0;3.6997,-1.5445,0;2.3062,-.2515,0;2.7714,-3.1746,0;3.5967,-.5668,0;3.0334,.2595,0;3.7282,.128,0;2.5311,-1.4613,0;2.0311,-2.3274,0;1.8481,-1.6444,0;1.0517,-3.7361,0;.3186,-3.0559,0;.3451,-3.7625,0;6.8932,-2.6822,0;7.1268,-3.3496,0;5.9923,-2.2483,0;5.5584,-3.1493,0;5.7919,-3.8167,0;6.6929,-4.2506,0;4.5733,-4.0424,0;4.837,-1.7663,0;5.358,-4.7177,0;6.259,-5.1516,0;5.5916,-5.3851,0;
Duplicates	CHEMBL100019_s0_p0_t1;CHEMBL100019_s0_p7_t0;CHEMBL100019_s0_p7_t1;CHEMBL1794831_m1_s0_p0_t1;CHEMBL1794831_m1_s0_p7_t0;CHEMBL1794831_m1_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t1.sdf