CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187698_p7 (2529628)

Formula C₁₉H₂₀N₅

MW 318.4

InChIKey ZNSQDEUYZIWULK-TXAKKSLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.3829

PSA 72.03

MR 98.0568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 276.42034

PM7_Total_Energy_ev -3526.52649

PM7_Electronic_Energy_ev -27383.32138

PM7_Dipole_Debye 18.35932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 355.72

PM7_COSMO_Volue_cubic_ang 388.85

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 6.768

PM7_Global_Hardness_ev 3.384

PM7_Global_Softness_ev 0.29550827423167847

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.846

PM7_Electrophilicity_ev 7.787765957446808

OPENEYE_Name 3-(2-amino-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-10-yl)prop-2-ynyl-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)c1ccc2c(c1)c-3c([nH]2)CCc4c3nc(nc4)N

Canonical_SMILES C[NH+](CC#Cc1ccc2c(c1)c1c([nH]2)CCc2c1nc(N)nc2)C

InChI 1/C19H19N5/c1-24(2)9-3-4-12-5-7-15-14(10-12)17-16(22-15)8-6-13-11-21-19(20)23-18(13)17/h5,7,10-11,22H,6,8-9H2,1-2H3,(H2,20,21,23)/p+1/fC19H20N5/h24H,20H2/q+1

InChI_3D 1S/C19H19N5/c1-24(2)9-3-4-12-5-7-15-14(10-12)17-16(22-15)8-6-13-11-21-19(20)23-18(13)17/h5,7,10-11,22H,6,8-9H2,1-2H3,(H2,20,21,23)/p+1

AuxInfo 1/1/N:17,18,2,1,3,15,4,16,19,5,6,7,10,8,11,13,9,12,14,23,20,22,21,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13s15;;;s2;s6d14;d12s14;s11s13;s14;s17s18s19;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:-6.9832,-1.0141,0;-7.8491,-.5139,0;-6.1155,-2.5317,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.0036,-1.0051,0;-6.1172,-1.5142,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-4.367,-2.5302,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8777,.4983,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-10.0811,-.3796,0;-10.447,.9864,0;-8.7151,-.0138,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-.8853,1.4983,0;-9.581,.4863,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-9.6482,-.6297,0;-10.5141,-.1296,0;-10.3312,-.8126,0;-10.697,.5535,0;-10.1969,1.4194,0;-10.8799,1.2365,0;-8.9651,-.4468,0;-8.465,.4192,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;-9.3309,.9193,0;

Duplicates CHEMBL5187698_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187698_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187698_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187698_p7.sdf

Formula	C₁₉H₂₀N₅
MW	318.4
InChIKey	ZNSQDEUYZIWULK-TXAKKSLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.3829
PSA	72.03
MR	98.0568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	276.42034
PM7_Total_Energy_ev	-3526.52649
PM7_Electronic_Energy_ev	-27383.32138
PM7_Dipole_Debye	18.35932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	355.72
PM7_COSMO_Volue_cubic_ang	388.85
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	6.768
PM7_Global_Hardness_ev	3.384
PM7_Global_Softness_ev	0.29550827423167847
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.846
PM7_Electrophilicity_ev	7.787765957446808
OPENEYE_Name	3-(2-amino-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-10-yl)prop-2-ynyl-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)c1ccc2c(c1)c-3c([nH]2)CCc4c3nc(nc4)N
Canonical_SMILES	C[NH+](CC#Cc1ccc2c(c1)c1c([nH]2)CCc2c1nc(N)nc2)C
InChI	1/C19H19N5/c1-24(2)9-3-4-12-5-7-15-14(10-12)17-16(22-15)8-6-13-11-21-19(20)23-18(13)17/h5,7,10-11,22H,6,8-9H2,1-2H3,(H2,20,21,23)/p+1/fC19H20N5/h24H,20H2/q+1
InChI_3D	1S/C19H19N5/c1-24(2)9-3-4-12-5-7-15-14(10-12)17-16(22-15)8-6-13-11-21-19(20)23-18(13)17/h5,7,10-11,22H,6,8-9H2,1-2H3,(H2,20,21,23)/p+1
AuxInfo	1/1/N:17,18,2,1,3,15,4,16,19,5,6,7,10,8,11,13,9,12,14,23,20,22,21,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13s15;;;s2;s6d14;d12s14;s11s13;s14;s17s18s19;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:-6.9832,-1.0141,0;-7.8491,-.5139,0;-6.1155,-2.5317,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.0036,-1.0051,0;-6.1172,-1.5142,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-4.367,-2.5302,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8777,.4983,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-10.0811,-.3796,0;-10.447,.9864,0;-8.7151,-.0138,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-.8853,1.4983,0;-9.581,.4863,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-9.6482,-.6297,0;-10.5141,-.1296,0;-10.3312,-.8126,0;-10.697,.5535,0;-10.1969,1.4194,0;-10.8799,1.2365,0;-8.9651,-.4468,0;-8.465,.4192,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;-9.3309,.9193,0;
Duplicates	CHEMBL5187698_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187698_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187698_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187698_p7.sdf