CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36185_p0 (11754)

Formula C₂₅H₃₃N₅O

MW 419.57

InChIKey UDPQLCFGLBGHDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.2942

PSA 46.77

MR 134.403

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.3969

PM7_Total_Energy_ev -4741.08896

PM7_Electronic_Energy_ev -43958.03987

PM7_Dipole_Debye 0.94605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 438.35

PM7_COSMO_Volue_cubic_ang 513.28

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.16

PM7_Electronigativity_ev 4.16

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.201170185703383

OPENEYE_Name (1~{S},2~{S},4~{R},6~{S},9~{R})-~{N}-[[(6~{a}~{R},7~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-amine

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C)CNC5CN6CCN7CCCC7C6O5

Canonical_SMILES CN1C[C@H](CN[C@H]2CN3[C@@H](O2)[C@@H]2CCCN2CC3)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI 1/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3

InChI_3D 1S/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1

AuxInfo 1/0/N:24,1,12,2,3,13,14,15,16,9,11,25,4,17,18,19,7,6,10,8,21,20,23,5,22,26,30,29,27,28,31/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;s7;;s12;s12;;s15;;;s9s17;s10s11;s13;s21;s18;;s19;s4s8;s14s15s21;s16s18s22;s17s20s24;s23s25;s22s23;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s30;/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;2.66,-.5097,0;-2.5641,7.9035,0;-2.4149,6.9061,0;-1.6617,8.3534,0;.0516,7.6812,0;.5935,6.8309,0;;.4745,4.9953,0;0,1.0273,0;1.7746,0,0;-1.4204,6.7399,0;-.8704,5.8948,0;-.311,4.3763,0;.8863,-1.5084,0;-.605,2.6694,0;5.3118,1.0353,0;-.9549,7.6344,0;.1288,5.9336,0;.8866,-.5084,0;-.9507,3.6077,0;-1.1422,4.9323,0;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;-2.7392,8.3718,0;-3.0482,7.7782,0;-2.9144,6.8843,0;-2.4453,6.4071,0;-1.2704,8.6647,0;-1.9304,8.7751,0;.5134,7.873,0;-.0575,8.1691,0;.9906,6.5271,0;.9618,7.1689,0;-.1701,-.4702,0;-.4925,.0863,0;.7412,4.5724,0;.9231,5.2163,0;-.4922,.9395,0;2.2073,.2505,0;-.921,6.7641,0;-1.3647,5.8196,0;.0378,4.018,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-1.0742,2.4965,0;-.1359,2.8423,0;5.7419,1.2903,0;-1.4435,3.6926,0;

Duplicates ChEBI36185_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p0.sdf

Formula	C₂₅H₃₃N₅O
MW	419.57
InChIKey	UDPQLCFGLBGHDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.2942
PSA	46.77
MR	134.403
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.3969
PM7_Total_Energy_ev	-4741.08896
PM7_Electronic_Energy_ev	-43958.03987
PM7_Dipole_Debye	0.94605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	438.35
PM7_COSMO_Volue_cubic_ang	513.28
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.16
PM7_Electronigativity_ev	4.16
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.201170185703383
OPENEYE_Name	(1~{S},2~{S},4~{R},6~{S},9~{R})-~{N}-[[(6~{a}~{R},7~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-amine
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C)CNC5CN6CCN7CCCC7C6O5
Canonical_SMILES	CN1C[C@H](CN[C@H]2CN3[C@@H](O2)[C@@H]2CCCN2CC3)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3
InChI_3D	1S/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1
AuxInfo	1/0/N:24,1,12,2,3,13,14,15,16,9,11,25,4,17,18,19,7,6,10,8,21,20,23,5,22,26,30,29,27,28,31/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;s7;;s12;s12;;s15;;;s9s17;s10s11;s13;s21;s18;;s19;s4s8;s14s15s21;s16s18s22;s17s20s24;s23s25;s22s23;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s30;/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;2.66,-.5097,0;-2.5641,7.9035,0;-2.4149,6.9061,0;-1.6617,8.3534,0;.0516,7.6812,0;.5935,6.8309,0;;.4745,4.9953,0;0,1.0273,0;1.7746,0,0;-1.4204,6.7399,0;-.8704,5.8948,0;-.311,4.3763,0;.8863,-1.5084,0;-.605,2.6694,0;5.3118,1.0353,0;-.9549,7.6344,0;.1288,5.9336,0;.8866,-.5084,0;-.9507,3.6077,0;-1.1422,4.9323,0;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;-2.7392,8.3718,0;-3.0482,7.7782,0;-2.9144,6.8843,0;-2.4453,6.4071,0;-1.2704,8.6647,0;-1.9304,8.7751,0;.5134,7.873,0;-.0575,8.1691,0;.9906,6.5271,0;.9618,7.1689,0;-.1701,-.4702,0;-.4925,.0863,0;.7412,4.5724,0;.9231,5.2163,0;-.4922,.9395,0;2.2073,.2505,0;-.921,6.7641,0;-1.3647,5.8196,0;.0378,4.018,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-1.0742,2.4965,0;-.1359,2.8423,0;5.7419,1.2903,0;-1.4435,3.6926,0;
Duplicates	ChEBI36185_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p0.sdf