CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4428_p0 (1748)

Formula C₁₁H₁₂N₂

MW 172.23

InChIKey WUFQLZTXIWKION-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.6995

PSA 15.6

MR 60.947

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.84163

PM7_Total_Energy_ev -1885.0694

PM7_Electronic_Energy_ev -11358.51388

PM7_Dipole_Debye 4.32386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 204.6

PM7_COSMO_Volue_cubic_ang 211.62

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.016

PM7_Electronigativity_ev 4.016

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 1.9582632345798932

OPENEYE_Name 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline

SMILES c1ccc2c(c1)CN3C(=N2)CCC3

Canonical_SMILES C1CC2=Nc3c(CN2C1)cccc3

InChI 1/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2

InChI_3D 1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2

AuxInfo 1/0/N:1,2,10,3,4,9,11,8,5,6,7,12,13/rA:25nCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s9;s10;s6d7;s7s8s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;2.6012,.5067,0;4.4307,-1.3199,0;5.0234,-.5047,0;4.4313,.3108,0;2.6037,-1.5046,0;3.4726,-.0003,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;4.8636,-1.57,0;4.2272,-1.7766,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2281,.7676,0;4.8644,.5607,0;

Duplicates ChEBI4428_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4428_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4428_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4428_p0.sdf

Formula	C₁₁H₁₂N₂
MW	172.23
InChIKey	WUFQLZTXIWKION-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.6995
PSA	15.6
MR	60.947
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.84163
PM7_Total_Energy_ev	-1885.0694
PM7_Electronic_Energy_ev	-11358.51388
PM7_Dipole_Debye	4.32386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	204.6
PM7_COSMO_Volue_cubic_ang	211.62
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.016
PM7_Electronigativity_ev	4.016
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	1.9582632345798932
OPENEYE_Name	1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
SMILES	c1ccc2c(c1)CN3C(=N2)CCC3
Canonical_SMILES	C1CC2=Nc3c(CN2C1)cccc3
InChI	1/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
InChI_3D	1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
AuxInfo	1/0/N:1,2,10,3,4,9,11,8,5,6,7,12,13/rA:25nCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s9;s10;s6d7;s7s8s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;2.6012,.5067,0;4.4307,-1.3199,0;5.0234,-.5047,0;4.4313,.3108,0;2.6037,-1.5046,0;3.4726,-.0003,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;4.8636,-1.57,0;4.2272,-1.7766,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2281,.7676,0;4.8644,.5607,0;
Duplicates	ChEBI4428_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4428_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4428_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4428_p0.sdf