CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188879_p7 (103159)

Formula C₂₃H₂₈N₃O₂

MW 378.49

InChIKey IIFRKALDATVOJE-XVTRSDJFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.7678

PSA 37.22

MR 122.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.30753

PM7_Total_Energy_ev -4345.85877

PM7_Electronic_Energy_ev -38188.5366

PM7_Dipole_Debye 20.41971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -3.253

PM7_COSMO_Area_square_ang 395.33

PM7_COSMO_Volue_cubic_ang 470.49

PM7_Electron_Affinity_ev 3.253

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -7.14

PM7_Electronigativity_ev 7.14

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 6.557705171083097

OPENEYE_Name [(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] 3,4-dihydro-1~{H}-isoquinoline-2-carboxylate

SMILES c1ccc2c(c1)CCN(C2)C(=O)Oc3ccc4c(c3)C5(CC[NH+](C5N4C)C)C

Canonical_SMILES C[N@H+]1CC[C@@]2([C@H]1N(C)c1c2cc(cc1)OC(=O)N1CCc2c(C1)cccc2)C

InChI 1/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/p+1/fC23H28N3O2/h24H/q+1

InChI_3D 1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/p+1/t21-,23+/m1/s1

AuxInfo 1/1/N:21,23,22,1,2,3,4,6,5,14,16,17,18,7,15,8,9,12,10,11,19,13,20,26,24,25,27,28/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;;s8;s9;;s14;s16;;s10s16s19;s20;;;s11s19s22;s13s15s17;s18s19s23;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-5.2081,4.0225,0;-4.3357,4.5293,0;-5.2024,3.0188,0;-3.4577,4.0324,0;.8635,-.5043,0;;.8736,1.5067,0;-4.3355,2.5205,0;-3.4609,3.0236,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;-4.337,1.5172,0;-2.5879,2.5233,0;3.2838,2.1191,0;-3.466,1.0094,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;2.6967,-.3194,0;-2.5917,1.5123,0;4.2422,.8118,0;-1.7296,.0101,0;-.8596,1.5078,0;-5.6421,4.2707,0;-4.3385,5.0293,0;-5.6345,2.7672,0;-3.0253,4.2836,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;-4.5095,1.0479,0;-4.8292,1.6052,0;-2.4173,2.9933,0;-2.0956,2.4358,0;2.8497,2.3672,0;3.4852,2.5768,0;-3.1456,.6255,0;-3.7887,.6274,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;4.7392,.8662,0;

Duplicates ChEBI188879_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p7.sdf

Formula	C₂₃H₂₈N₃O₂
MW	378.49
InChIKey	IIFRKALDATVOJE-XVTRSDJFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.7678
PSA	37.22
MR	122.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.30753
PM7_Total_Energy_ev	-4345.85877
PM7_Electronic_Energy_ev	-38188.5366
PM7_Dipole_Debye	20.41971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-3.253
PM7_COSMO_Area_square_ang	395.33
PM7_COSMO_Volue_cubic_ang	470.49
PM7_Electron_Affinity_ev	3.253
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-7.14
PM7_Electronigativity_ev	7.14
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	6.557705171083097
OPENEYE_Name	[(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] 3,4-dihydro-1~{H}-isoquinoline-2-carboxylate
SMILES	c1ccc2c(c1)CCN(C2)C(=O)Oc3ccc4c(c3)C5(CC[NH+](C5N4C)C)C
Canonical_SMILES	C[N@H+]1CC[C@@]2([C@H]1N(C)c1c2cc(cc1)OC(=O)N1CCc2c(C1)cccc2)C
InChI	1/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/p+1/fC23H28N3O2/h24H/q+1
InChI_3D	1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/p+1/t21-,23+/m1/s1
AuxInfo	1/1/N:21,23,22,1,2,3,4,6,5,14,16,17,18,7,15,8,9,12,10,11,19,13,20,26,24,25,27,28/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;;s8;s9;;s14;s16;;s10s16s19;s20;;;s11s19s22;s13s15s17;s18s19s23;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-5.2081,4.0225,0;-4.3357,4.5293,0;-5.2024,3.0188,0;-3.4577,4.0324,0;.8635,-.5043,0;;.8736,1.5067,0;-4.3355,2.5205,0;-3.4609,3.0236,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;-4.337,1.5172,0;-2.5879,2.5233,0;3.2838,2.1191,0;-3.466,1.0094,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;2.6967,-.3194,0;-2.5917,1.5123,0;4.2422,.8118,0;-1.7296,.0101,0;-.8596,1.5078,0;-5.6421,4.2707,0;-4.3385,5.0293,0;-5.6345,2.7672,0;-3.0253,4.2836,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;-4.5095,1.0479,0;-4.8292,1.6052,0;-2.4173,2.9933,0;-2.0956,2.4358,0;2.8497,2.3672,0;3.4852,2.5768,0;-3.1456,.6255,0;-3.7887,.6274,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;4.7392,.8662,0;
Duplicates	ChEBI188879_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p7.sdf