CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103850_t1 (3965)

Formula C₁₉H₂₀N₆O

MW 348.41

InChIKey XBGWDVURVWWRRR-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 3.19

logP 2.8152

PSA 71.86

MR 104.176

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.72087

PM7_Total_Energy_ev -4013.52221

PM7_Electronic_Energy_ev -33354.75691

PM7_Dipole_Debye 3.19562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 355.67

PM7_COSMO_Volue_cubic_ang 404.33

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 2.9958454503126246

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

SMILES c1c(nn(c1C)c2c3c(c4ccccc4[nH]3)c(nn2)N5CCOCC5)C

Canonical_SMILES Cc1nn(c(c1)C)c1nnc(c2c1[nH]c1c2cccc1)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/h3-6,11,20H,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/h3-6,11,20H,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;;d4;s4;s5;d6;s8;d9;s10;d7s8;s9;;;s14;s15;s2;s3;d2;s10s12;d13;s3s11s20;d11s22;s13s14s15;s16s17;s1;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:-4.7851,4.0576,0;-5.7375,3.7533,0;-4.2025,3.243,0;-.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;-6.5419,4.3475,0;-3.2025,3.2367,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.6369,-.9329,0;-4.7954,2.4357,0;-4.9434,.0258,0;-3.1165,-2.8153,0;-2.5016,-4.7294,0;-4.6276,4.5322,0;.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;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.1994,3.7367,0;-3.2057,2.7367,0;-2.7025,3.2335,0;-2.4775,1.6478,0;

Duplicates CHEMBL103850_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t1.sdf

Formula	C₁₉H₂₀N₆O
MW	348.41
InChIKey	XBGWDVURVWWRRR-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	3.19
logP	2.8152
PSA	71.86
MR	104.176
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.72087
PM7_Total_Energy_ev	-4013.52221
PM7_Electronic_Energy_ev	-33354.75691
PM7_Dipole_Debye	3.19562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	355.67
PM7_COSMO_Volue_cubic_ang	404.33
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	2.9958454503126246
OPENEYE_Name	4-[4-(3,5-dimethylpyrazol-1-yl)-5~{H}-pyridazino[4,5-b]indol-1-yl]morpholine
SMILES	c1c(nn(c1C)c2c3c(c4ccccc4[nH]3)c(nn2)N5CCOCC5)C
Canonical_SMILES	Cc1nn(c(c1)C)c1nnc(c2c1[nH]c1c2cccc1)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/h3-6,11,20H,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/h3-6,11,20H,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;;d4;s4;s5;d6;s8;d9;s10;d7s8;s9;;;s14;s15;s2;s3;d2;s10s12;d13;s3s11s20;d11s22;s13s14s15;s16s17;s1;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:-4.7851,4.0576,0;-5.7375,3.7533,0;-4.2025,3.243,0;-.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;-6.5419,4.3475,0;-3.2025,3.2367,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.6369,-.9329,0;-4.7954,2.4357,0;-4.9434,.0258,0;-3.1165,-2.8153,0;-2.5016,-4.7294,0;-4.6276,4.5322,0;.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;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.1994,3.7367,0;-3.2057,2.7367,0;-2.7025,3.2335,0;-2.4775,1.6478,0;
Duplicates	CHEMBL103850_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103850_t1.sdf