CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9935_p7_t0 (4549)

Formula C₁₁H₁₃N₂O₂

MW 205.24

InChIKey WEFMOGRHGUPGMA-USLJQONZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 0.5901

PSA 67.55

MR 65.0945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.63245

PM7_Total_Energy_ev -2482.83228

PM7_Electronic_Energy_ev -15233.28462

PM7_Dipole_Debye 5.91923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.316

PM7_LUMO_Energy_ev -4.686

PM7_COSMO_Area_square_ang 225.56

PM7_COSMO_Volue_cubic_ang 237.99

PM7_Electron_Affinity_ev 4.686

PM7_Ionization_Energy_ev 12.316

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -8.501

PM7_Electronigativity_ev 8.501

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 9.47142870249017

OPENEYE_Name (3~{S})-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-4-ium-3,7-diol

SMILES c1cc(cc2c1[NH+]=C3C(CCN3C2)O)O

Canonical_SMILES Oc1ccc2c(c1)CN1C(=[NH]2)[C@H](CC1)O

InChI 1/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/p+1/fC11H13N2O2/h12H/q+1

InChI_3D 1S/C11H13N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,12,14-15H,3-4,6H2/t10-/m0/s1

AuxInfo 1/1/N:2,1,9,10,3,8,4,6,5,11,7,12,13,14,15/F:m/rA:28cCCCCCCCCCCCN+NOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s9;s7s9;s5d7;s7s8s10;s6;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s15;s12;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;2.6012,1.5124,0;5.0234,.501,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8675,1.5032,0;5.9459,-1.1897,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;4.2272,-.7709,0;-1.2998,1.2519,0;5.9458,-1.6897,0;2.6029,-.9989,0;

Duplicates ChEBI9935_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9935_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9935_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9935_p7_t0.sdf

Formula	C₁₁H₁₃N₂O₂
MW	205.24
InChIKey	WEFMOGRHGUPGMA-USLJQONZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	0.5901
PSA	67.55
MR	65.0945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.63245
PM7_Total_Energy_ev	-2482.83228
PM7_Electronic_Energy_ev	-15233.28462
PM7_Dipole_Debye	5.91923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.316
PM7_LUMO_Energy_ev	-4.686
PM7_COSMO_Area_square_ang	225.56
PM7_COSMO_Volue_cubic_ang	237.99
PM7_Electron_Affinity_ev	4.686
PM7_Ionization_Energy_ev	12.316
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-8.501
PM7_Electronigativity_ev	8.501
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	9.47142870249017
OPENEYE_Name	(3~{S})-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-4-ium-3,7-diol
SMILES	c1cc(cc2c1[NH+]=C3C(CCN3C2)O)O
Canonical_SMILES	Oc1ccc2c(c1)CN1C(=[NH]2)[C@H](CC1)O
InChI	1/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/p+1/fC11H13N2O2/h12H/q+1
InChI_3D	1S/C11H13N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,12,14-15H,3-4,6H2/t10-/m0/s1
AuxInfo	1/1/N:2,1,9,10,3,8,4,6,5,11,7,12,13,14,15/F:m/rA:28cCCCCCCCCCCCN+NOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s9;s7s9;s5d7;s7s8s10;s6;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s15;s12;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;2.6012,1.5124,0;5.0234,.501,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8675,1.5032,0;5.9459,-1.1897,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;4.2272,-.7709,0;-1.2998,1.2519,0;5.9458,-1.6897,0;2.6029,-.9989,0;
Duplicates	ChEBI9935_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9935_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9935_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9935_p7_t0.sdf