CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188879_p0 (103158)

Formula C₂₃H₂₇N₃O₂

MW 377.49

InChIKey IIFRKALDATVOJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5536

PSA 36.02

MR 121.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.02484

PM7_Total_Energy_ev -4338.42379

PM7_Electronic_Energy_ev -37471.72762

PM7_Dipole_Debye 1.93817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 397.49

PM7_COSMO_Volue_cubic_ang 462.6

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -3.9055

PM7_Electronigativity_ev 3.9055

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 1.915475354765792

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

SMILES c1ccc2c(c1)CCN(C2)C(=O)Oc3ccc4c(c3)C5(CCN(C5N4C)C)C

Canonical_SMILES CN1CC[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

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/t21-,23+/m1/s1

AuxInfo 1/0/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/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0051,-1.2706,0;5.0537,.2275,0;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;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;

Duplicates ChEBI188879_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p0.sdf

Formula	C₂₃H₂₇N₃O₂
MW	377.49
InChIKey	IIFRKALDATVOJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5536
PSA	36.02
MR	121.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.02484
PM7_Total_Energy_ev	-4338.42379
PM7_Electronic_Energy_ev	-37471.72762
PM7_Dipole_Debye	1.93817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	397.49
PM7_COSMO_Volue_cubic_ang	462.6
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-3.9055
PM7_Electronigativity_ev	3.9055
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	1.915475354765792
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1~{H}-isoquinoline-2-carboxylate
SMILES	c1ccc2c(c1)CCN(C2)C(=O)Oc3ccc4c(c3)C5(CCN(C5N4C)C)C
Canonical_SMILES	CN1CC[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
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/t21-,23+/m1/s1
AuxInfo	1/0/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/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0051,-1.2706,0;5.0537,.2275,0;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;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;
Duplicates	ChEBI188879_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188879_p0.sdf