CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9036_p7 (4065)

Formula C₁₉H₂₃N₂O₂

MW 311.4

InChIKey VTVQHYQGTTVKDE-XXJVFGHONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.8817

PSA 60.69

MR 95.6362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.53259

PM7_Total_Energy_ev -3600.47647

PM7_Electronic_Energy_ev -29527.65624

PM7_Dipole_Debye 9.47329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 319.47

PM7_COSMO_Volue_cubic_ang 378.6

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -7.336

PM7_Electronigativity_ev 7.336

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 6.936954885279711

OPENEYE_Name (1~{S},12~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4(9),5,7-tetraen-7-ol

SMILES c1cc(cc2c1[nH]c3c2CC4C(C5C(=CC)C[NH+]4C3C5)CO)O

Canonical_SMILES OC[C@H]1[C@@H]2Cc3c4cc(O)ccc4[nH]c3[C@H]3[N@@H+]2C/C(=C/C)/[C@@H]1C3

InChI 1/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/fC19H23N2O2/h21H/q+1

InChI_3D 1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15+,17-,18-/m0/s1

AuxInfo 1/1/N:18,10,2,1,3,13,11,12,19,9,7,15,4,5,16,6,17,14,8,20,21,23,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;w9;s5;s9;;s8s13;s9s13;s15;s11s16;s10;s16;s6s8;s12s14s17;s7;s19;s1;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s22;s23;s21;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;2.4781,-.6581,0;1,0,0;0,-1.7321,0;2.5827,.3364,0;5.3233,1.5566,0;6.2369,1.9634,0;3.2872,-1.2459,0;5.2188,.5621,0;3.6008,1.7377,0;3.4962,.7431,0;4.5143,2.1444,0;5.0097,-1.4269,0;4.2007,-.8392,0;6.3414,2.9579,0;5.9883,-2.8778,0;1.6691,.7431,0;4.3052,.1554,0;-.5,-2.5981,0;6.5475,-3.7068,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;6.6414,1.6695,0;3.5668,-1.6604,0;2.9275,-1.5932,0;5.7176,.597,0;5.3397,.0769,0;3.102,1.7028,0;3.4798,2.2228,0;3.444,.2459,0;4.462,1.6471,0;4.6501,-1.7743,0;4.6575,-.6358,0;5.8441,3.0101,0;6.8386,2.9056,0;6.3937,3.4551,0;6.4028,-2.5982,0;5.5738,-3.1574,0;1.5652,1.2322,0;-.25,-3.0311,0;7.0463,-3.6719,0;4.3575,.6526,0;

Duplicates ChEBI9036_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9036_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9036_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9036_p7.sdf

Formula	C₁₉H₂₃N₂O₂
MW	311.4
InChIKey	VTVQHYQGTTVKDE-XXJVFGHONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.8817
PSA	60.69
MR	95.6362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.53259
PM7_Total_Energy_ev	-3600.47647
PM7_Electronic_Energy_ev	-29527.65624
PM7_Dipole_Debye	9.47329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	319.47
PM7_COSMO_Volue_cubic_ang	378.6
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-7.336
PM7_Electronigativity_ev	7.336
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	6.936954885279711
OPENEYE_Name	(1~{S},12~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILES	c1cc(cc2c1[nH]c3c2CC4C(C5C(=CC)C[NH+]4C3C5)CO)O
Canonical_SMILES	OC[C@H]1[C@@H]2Cc3c4cc(O)ccc4[nH]c3[C@H]3[N@@H+]2C/C(=C/C)/[C@@H]1C3
InChI	1/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/fC19H23N2O2/h21H/q+1
InChI_3D	1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15+,17-,18-/m0/s1
AuxInfo	1/1/N:18,10,2,1,3,13,11,12,19,9,7,15,4,5,16,6,17,14,8,20,21,23,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;w9;s5;s9;;s8s13;s9s13;s15;s11s16;s10;s16;s6s8;s12s14s17;s7;s19;s1;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s22;s23;s21;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;2.4781,-.6581,0;1,0,0;0,-1.7321,0;2.5827,.3364,0;5.3233,1.5566,0;6.2369,1.9634,0;3.2872,-1.2459,0;5.2188,.5621,0;3.6008,1.7377,0;3.4962,.7431,0;4.5143,2.1444,0;5.0097,-1.4269,0;4.2007,-.8392,0;6.3414,2.9579,0;5.9883,-2.8778,0;1.6691,.7431,0;4.3052,.1554,0;-.5,-2.5981,0;6.5475,-3.7068,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;6.6414,1.6695,0;3.5668,-1.6604,0;2.9275,-1.5932,0;5.7176,.597,0;5.3397,.0769,0;3.102,1.7028,0;3.4798,2.2228,0;3.444,.2459,0;4.462,1.6471,0;4.6501,-1.7743,0;4.6575,-.6358,0;5.8441,3.0101,0;6.8386,2.9056,0;6.3937,3.4551,0;6.4028,-2.5982,0;5.5738,-3.1574,0;1.5652,1.2322,0;-.25,-3.0311,0;7.0463,-3.6719,0;4.3575,.6526,0;
Duplicates	ChEBI9036_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9036_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9036_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9036_p7.sdf