CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9936 (4550)

Formula C₁₁H₁₀N₂O₂

MW 202.21

InChIKey SDIVYZXRQHWCKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.8336

PSA 55.12

MR 56.0858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.21292

PM7_Total_Energy_ev -2449.01233

PM7_Electronic_Energy_ev -14564.13693

PM7_Dipole_Debye 1.94677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 215.7

PM7_COSMO_Volue_cubic_ang 224.91

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.977109492481203

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

SMILES c1ccc2c(c1)c(=O)n3c(n2)C(CC3)O

Canonical_SMILES O[C@H]1CCn2c1nc1ccccc1c2=O

InChI 1/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2

InChI_3D 1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,11,8,7,12,13,15,14/rA:25cCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s8s9;s6d8;s7s8s10;d7;s11;s1;s2;s3;s4;s9;s9;s10;s10;s11;s15;/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;5.0234,-.5047,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6037,-1.5046,0;3.4726,-.0003,0;2.5999,1.5067,0;5.9459,-2.1954,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2281,.7676,0;4.8644,.5607,0;4.2272,-1.7766,0;5.9458,-2.6954,0;

Duplicates ChEBI9936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9936.sdf

Formula	C₁₁H₁₀N₂O₂
MW	202.21
InChIKey	SDIVYZXRQHWCKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.8336
PSA	55.12
MR	56.0858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.21292
PM7_Total_Energy_ev	-2449.01233
PM7_Electronic_Energy_ev	-14564.13693
PM7_Dipole_Debye	1.94677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	215.7
PM7_COSMO_Volue_cubic_ang	224.91
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.977109492481203
OPENEYE_Name	(3~{S})-3-hydroxy-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-9-one
SMILES	c1ccc2c(c1)c(=O)n3c(n2)C(CC3)O
Canonical_SMILES	O[C@H]1CCn2c1nc1ccccc1c2=O
InChI	1/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2
InChI_3D	1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,11,8,7,12,13,15,14/rA:25cCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s8s9;s6d8;s7s8s10;d7;s11;s1;s2;s3;s4;s9;s9;s10;s10;s11;s15;/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;5.0234,-.5047,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6037,-1.5046,0;3.4726,-.0003,0;2.5999,1.5067,0;5.9459,-2.1954,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2281,.7676,0;4.8644,.5607,0;4.2272,-1.7766,0;5.9458,-2.6954,0;
Duplicates	ChEBI9936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9936.sdf