CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194178_p0 (107473)

Formula C₂₃H₃₁N₃O

MW 365.52

InChIKey HZZQDAYUTJLFAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.0126

PSA 39.34

MR 116.757

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.77041

PM7_Total_Energy_ev -4097.06489

PM7_Electronic_Energy_ev -38347.25553

PM7_Dipole_Debye 4.99258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 380.85

PM7_COSMO_Volue_cubic_ang 477.75

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.0735

PM7_Electronigativity_ev 4.0735

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.115695811551702

OPENEYE_Name (6~{a}~{R},7~{S},9~{R})-7-~{tert}-butyl-~{N},~{N}-diethyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C(C)(C)C)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)[C@H]1CN([C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)(C)C)CC

InChI 1/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3

InChI_3D 1S/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3/t16-,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,21,22,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,23,24,26,25,27/E:(1,2)(3,4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;;;s16;s17;s18s19s20;s4s8;s13s15s23;s11s21s22;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-1.6868,3.3655,0;-3.176,.3247,0;.8857,-3.2584,0;-.114,-2.2581,0;1.886,-2.2587,0;-2.0269,2.4252,0;-3.3516,1.3092,0;.886,-2.2584,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-1.2166,3.1954,0;-2.157,3.5356,0;-1.5167,3.8357,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.0882,-.1675,0;.3857,-3.2582,0;1.3857,-3.2586,0;.8855,-3.7584,0;-.1142,-2.7581,0;-.1138,-1.7581,0;-.614,-2.2579,0;1.8858,-2.7587,0;1.8862,-1.7587,0;2.386,-2.2589,0;-2.4971,2.5952,0;-1.5568,2.2551,0;-3.8438,1.2214,0;-3.4394,1.8014,0;5.7419,1.2903,0;

Duplicates ChEBI194178_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p0.sdf

Formula	C₂₃H₃₁N₃O
MW	365.52
InChIKey	HZZQDAYUTJLFAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.0126
PSA	39.34
MR	116.757
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.77041
PM7_Total_Energy_ev	-4097.06489
PM7_Electronic_Energy_ev	-38347.25553
PM7_Dipole_Debye	4.99258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	380.85
PM7_COSMO_Volue_cubic_ang	477.75
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.0735
PM7_Electronigativity_ev	4.0735
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.115695811551702
OPENEYE_Name	(6~{a}~{R},7~{S},9~{R})-7-~{tert}-butyl-~{N},~{N}-diethyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C(C)(C)C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@H]1CN([C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)(C)C)CC
InChI	1/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3
InChI_3D	1S/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3/t16-,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,21,22,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,23,24,26,25,27/E:(1,2)(3,4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;;;s16;s17;s18s19s20;s4s8;s13s15s23;s11s21s22;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-1.6868,3.3655,0;-3.176,.3247,0;.8857,-3.2584,0;-.114,-2.2581,0;1.886,-2.2587,0;-2.0269,2.4252,0;-3.3516,1.3092,0;.886,-2.2584,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-1.2166,3.1954,0;-2.157,3.5356,0;-1.5167,3.8357,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.0882,-.1675,0;.3857,-3.2582,0;1.3857,-3.2586,0;.8855,-3.7584,0;-.1142,-2.7581,0;-.1138,-1.7581,0;-.614,-2.2579,0;1.8858,-2.7587,0;1.8862,-1.7587,0;2.386,-2.2589,0;-2.4971,2.5952,0;-1.5568,2.2551,0;-3.8438,1.2214,0;-3.4394,1.8014,0;5.7419,1.2903,0;
Duplicates	ChEBI194178_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p0.sdf