CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7949_p7_t0 (3559)

Formula C₁₁H₁₃N₂O

MW 189.24

InChIKey YIICVSCAKJMMDJ-UFWILIKQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.8845

PSA 47.32

MR 63.0715

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.75162

PM7_Total_Energy_ev -2187.46365

PM7_Electronic_Energy_ev -13513.56259

PM7_Dipole_Debye 3.89964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.713

PM7_LUMO_Energy_ev -4.75

PM7_COSMO_Area_square_ang 215.52

PM7_COSMO_Volue_cubic_ang 226.69

PM7_Electron_Affinity_ev 4.75

PM7_Ionization_Energy_ev 12.713

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -8.7315

PM7_Electronigativity_ev 8.7315

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 9.574167053874168

OPENEYE_Name (3~{R})-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-4-ium-3-ol

SMILES c1ccc2c(c1)CN3C(=[NH+]2)C(CC3)O

Canonical_SMILES O[C@@H]1CCN2C1=[NH]c1ccccc1C2

InChI 1/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/p+1/fC11H13N2O/h12H/q+1

InChI_3D 1S/C11H13N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,12,14H,5-7H2/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,10,8,5,6,11,7,12,13,14/F:m/rA:27cCCCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;s7s9;s6d7;s7s8s10;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s14;s12;/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;5.0234,-.5047,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6037,-1.5046,0;3.4726,-.0003,0;5.9459,-2.1954,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;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;2.6029,-2.0046,0;

Duplicates ChEBI7949_p7_t0;ChEBI181180_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7949_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7949_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7949_p7_t0.sdf

Formula	C₁₁H₁₃N₂O
MW	189.24
InChIKey	YIICVSCAKJMMDJ-UFWILIKQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.8845
PSA	47.32
MR	63.0715
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.75162
PM7_Total_Energy_ev	-2187.46365
PM7_Electronic_Energy_ev	-13513.56259
PM7_Dipole_Debye	3.89964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.713
PM7_LUMO_Energy_ev	-4.75
PM7_COSMO_Area_square_ang	215.52
PM7_COSMO_Volue_cubic_ang	226.69
PM7_Electron_Affinity_ev	4.75
PM7_Ionization_Energy_ev	12.713
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-8.7315
PM7_Electronigativity_ev	8.7315
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	9.574167053874168
OPENEYE_Name	(3~{R})-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-4-ium-3-ol
SMILES	c1ccc2c(c1)CN3C(=[NH+]2)C(CC3)O
Canonical_SMILES	O[C@@H]1CCN2C1=[NH]c1ccccc1C2
InChI	1/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/p+1/fC11H13N2O/h12H/q+1
InChI_3D	1S/C11H13N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,12,14H,5-7H2/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,10,8,5,6,11,7,12,13,14/F:m/rA:27cCCCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;s7s9;s6d7;s7s8s10;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s14;s12;/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;5.0234,-.5047,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6037,-1.5046,0;3.4726,-.0003,0;5.9459,-2.1954,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;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;2.6029,-2.0046,0;
Duplicates	ChEBI7949_p7_t0;ChEBI181180_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7949_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7949_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7949_p7_t0.sdf