CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103850_t0 (3964)

Formula C₁₉H₂₀N₆O

MW 348.41

InChIKey LTAAOACZGJHJQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.8152

PSA 71.86

MR 104.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.99253

PM7_Total_Energy_ev -4011.51115

PM7_Electronic_Energy_ev -33257.09944

PM7_Dipole_Debye 4.60388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 355.17

PM7_COSMO_Volue_cubic_ang 403.93

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 3.4613953488372093

OPENEYE_Name 4-[4-(3,5-dimethylpyrazol-1-yl)-3~{H}-pyridazino[4,5-b]indol-1-yl]morpholine

SMILES c1c(nn(c1C)c2c-3nc4ccccc4c3c(n[nH]2)N5CCOCC5)C

Canonical_SMILES Cc1nn(c(c1)C)c1[nH]nc(c2c1nc1c2cccc1)N1CCOCC1

InChI 1/C19H20N6O/c1-12-11-13(2)25(23-12)19-17-16(14-5-3-4-6-15(14)20-17)18(21-22-19)24-7-9-26-10-8-24/h3-6,11,22H,7-10H2,1-2H3

InChI_3D 1S/C19H20N6O/c1-12-11-13(2)25(23-12)19-17-16(14-5-3-4-6-15(14)20-17)18(21-22-19)24-7-9-26-10-8-24/h3-6,11,22H,7-10H2,1-2H3

AuxInfo 1/0/N:18,19,4,5,6,7,14,15,16,17,1,2,3,8,12,9,10,13,11,21,22,24,20,25,23,26/E:(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;d4;d5;s6;d8;s9;d10;s7s8;s9;;;s14;s15;s2;s3;d2;s10d12;d13;s3s11s20;s11s22;s13s14s15;s16s17;s1;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-4.5577,3.3429,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.6518,-1.1492,0;-2.1384,-3.0236,0;-3.7903,-3.5543,0;-1.831,-3.9807,0;-3.4828,-4.5114,0;-6.3145,3.6328,0;-2.9751,2.522,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.6369,-.9329,0;-4.568,1.721,0;-4.9434,.0258,0;-3.1165,-2.8153,0;-2.5016,-4.7294,0;-4.4002,3.8175,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-2.1203,-2.524,0;-1.6431,-2.9552,0;-4.2328,-3.7872,0;-4.096,-3.1587,0;-1.3892,-3.7465,0;-1.5229,-4.3745,0;-3.5039,-5.0109,0;-3.9783,-4.5783,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.972,3.022,0;-2.9783,2.022,0;-2.4752,2.5188,0;-5.4318,.1328,0;

Duplicates CHEMBL103850_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t0.sdf

Formula	C₁₉H₂₀N₆O
MW	348.41
InChIKey	LTAAOACZGJHJQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.8152
PSA	71.86
MR	104.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.99253
PM7_Total_Energy_ev	-4011.51115
PM7_Electronic_Energy_ev	-33257.09944
PM7_Dipole_Debye	4.60388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	355.17
PM7_COSMO_Volue_cubic_ang	403.93
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	3.4613953488372093
OPENEYE_Name	4-[4-(3,5-dimethylpyrazol-1-yl)-3~{H}-pyridazino[4,5-b]indol-1-yl]morpholine
SMILES	c1c(nn(c1C)c2c-3nc4ccccc4c3c(n[nH]2)N5CCOCC5)C
Canonical_SMILES	Cc1nn(c(c1)C)c1[nH]nc(c2c1nc1c2cccc1)N1CCOCC1
InChI	1/C19H20N6O/c1-12-11-13(2)25(23-12)19-17-16(14-5-3-4-6-15(14)20-17)18(21-22-19)24-7-9-26-10-8-24/h3-6,11,22H,7-10H2,1-2H3
InChI_3D	1S/C19H20N6O/c1-12-11-13(2)25(23-12)19-17-16(14-5-3-4-6-15(14)20-17)18(21-22-19)24-7-9-26-10-8-24/h3-6,11,22H,7-10H2,1-2H3
AuxInfo	1/0/N:18,19,4,5,6,7,14,15,16,17,1,2,3,8,12,9,10,13,11,21,22,24,20,25,23,26/E:(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;d4;d5;s6;d8;s9;d10;s7s8;s9;;;s14;s15;s2;s3;d2;s10d12;d13;s3s11s20;s11s22;s13s14s15;s16s17;s1;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-4.5577,3.3429,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.6518,-1.1492,0;-2.1384,-3.0236,0;-3.7903,-3.5543,0;-1.831,-3.9807,0;-3.4828,-4.5114,0;-6.3145,3.6328,0;-2.9751,2.522,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.6369,-.9329,0;-4.568,1.721,0;-4.9434,.0258,0;-3.1165,-2.8153,0;-2.5016,-4.7294,0;-4.4002,3.8175,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-2.1203,-2.524,0;-1.6431,-2.9552,0;-4.2328,-3.7872,0;-4.096,-3.1587,0;-1.3892,-3.7465,0;-1.5229,-4.3745,0;-3.5039,-5.0109,0;-3.9783,-4.5783,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.972,3.022,0;-2.9783,2.022,0;-2.4752,2.5188,0;-5.4318,.1328,0;
Duplicates	CHEMBL103850_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t0.sdf