CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4435 (1753)

Formula C₁₁H₁₀N₂O

MW 186.21

InChIKey VARHXCYGZKSOOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.3427

PSA 34.89

MR 54.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.175

PM7_Total_Energy_ev -2153.85443

PM7_Electronic_Energy_ev -12688.24747

PM7_Dipole_Debye 2.47657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 206.64

PM7_COSMO_Volue_cubic_ang 213.39

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.7481368846735714

OPENEYE_Name 2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-9-one

SMILES c1ccc2c(c1)c(=O)n3c(n2)CCC3

Canonical_SMILES O=c1c2ccccc2nc2n1CCC2

InChI 1/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2

InChI_3D 1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2

AuxInfo 1/0/N:1,2,10,3,4,9,11,5,6,8,7,12,13,14/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s10;s6d8;s7s8s11;d7;s1;s2;s3;s4;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;2.6012,.5067,0;3.4722,-1.0081,0;4.4307,-1.3199,0;5.0234,-.5047,0;4.4313,.3108,0;2.6037,-1.5046,0;3.4726,-.0003,0;2.5999,1.5067,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;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 ChEBI4435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4435.sdf

Formula	C₁₁H₁₀N₂O
MW	186.21
InChIKey	VARHXCYGZKSOOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.3427
PSA	34.89
MR	54.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.175
PM7_Total_Energy_ev	-2153.85443
PM7_Electronic_Energy_ev	-12688.24747
PM7_Dipole_Debye	2.47657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	206.64
PM7_COSMO_Volue_cubic_ang	213.39
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.7481368846735714
OPENEYE_Name	2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-9-one
SMILES	c1ccc2c(c1)c(=O)n3c(n2)CCC3
Canonical_SMILES	O=c1c2ccccc2nc2n1CCC2
InChI	1/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
InChI_3D	1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
AuxInfo	1/0/N:1,2,10,3,4,9,11,5,6,8,7,12,13,14/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s10;s6d8;s7s8s11;d7;s1;s2;s3;s4;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;2.6012,.5067,0;3.4722,-1.0081,0;4.4307,-1.3199,0;5.0234,-.5047,0;4.4313,.3108,0;2.6037,-1.5046,0;3.4726,-.0003,0;2.5999,1.5067,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;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	ChEBI4435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4435.sdf