CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36185_p7 (11755)

Formula C₂₅H₃₅N₅O

MW 421.58

InChIKey UDPQLCFGLBGHDF-DAJXVSJQNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.0913

PSA 52.55

MR 136.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 386.49261

PM7_Total_Energy_ev -4753.05465

PM7_Electronic_Energy_ev -45314.90417

PM7_Dipole_Debye 15.20434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.178

PM7_LUMO_Energy_ev -6.259

PM7_COSMO_Area_square_ang 441.84

PM7_COSMO_Volue_cubic_ang 520.85

PM7_Electron_Affinity_ev 6.259

PM7_Ionization_Energy_ev 13.178

PM7_Energy_Gap_ev 6.919

PM7_Global_Hardness_ev 3.4595

PM7_Global_Softness_ev 0.28905911258852435

PM7_Chemical_Potential_ev -9.7185

PM7_Electronigativity_ev 9.7185

PM7_Back_Donation_Energy_ev -0.864875

PM7_Electrophilicity_ev 13.650707074721781

OPENEYE_Name [(6~{a}~{R},7~{R},9~{S})-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methyl-[(1~{S},2~{S},4~{R},6~{S},9~{R})-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]ammonium

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C[NH2+]C5CN6CCN7CCCC7C6O5

Canonical_SMILES C[N@@H+]1C[C@H](C[NH2+][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/p+2/fC25H35N5O/h27-28H/q+2

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/p+2/t16-,21-,22+,23+,25-/m0/s1

AuxInfo 1/1/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/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;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;1.7477,7.8198,0;1.2733,6.9299,0;1.0478,8.5457,0;-.7917,8.4856,0;-1.5868,7.8655,0;;-2.0889,6.096,0;0,1.0273,0;1.7746,0,0;.2806,7.106,0;-.5205,6.4936,0;-1.5558,5.2498,0;-.2373,-1.8498,0;-.605,2.6694,0;5.3118,1.0353,0;.1412,8.1047,0;-1.4492,6.8645,0;.8866,-.5084,0;-.9507,3.6077,0;-.5864,5.4957,0;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;2.0694,8.2026,0;2.1619,7.5398,0;1.7367,6.7421,0;1.135,6.4494,0;.7832,8.97,0;1.4421,8.8532,0;-1.1626,8.8208,0;-.5256,8.9089,0;-2.0627,7.7121,0;-1.8208,8.3074,0;-.1701,-.4702,0;-.4925,.0863,0;-2.4817,5.7866,0;-2.4376,6.4543,0;-.4922,.9395,0;2.2073,.2505,0;-.1819,7.2959,0;-.0798,6.2574,0;-2.0043,5.0289,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-1.0742,2.4965,0;-.1359,2.8423,0;5.7419,1.2903,0;-.4816,3.7806,0;1.2074,-.8919,0;-1.4199,3.4349,0;

Duplicates ChEBI36185_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p7.sdf

Formula	C₂₅H₃₅N₅O
MW	421.58
InChIKey	UDPQLCFGLBGHDF-DAJXVSJQNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.0913
PSA	52.55
MR	136.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	386.49261
PM7_Total_Energy_ev	-4753.05465
PM7_Electronic_Energy_ev	-45314.90417
PM7_Dipole_Debye	15.20434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.178
PM7_LUMO_Energy_ev	-6.259
PM7_COSMO_Area_square_ang	441.84
PM7_COSMO_Volue_cubic_ang	520.85
PM7_Electron_Affinity_ev	6.259
PM7_Ionization_Energy_ev	13.178
PM7_Energy_Gap_ev	6.919
PM7_Global_Hardness_ev	3.4595
PM7_Global_Softness_ev	0.28905911258852435
PM7_Chemical_Potential_ev	-9.7185
PM7_Electronigativity_ev	9.7185
PM7_Back_Donation_Energy_ev	-0.864875
PM7_Electrophilicity_ev	13.650707074721781
OPENEYE_Name	[(6~{a}~{R},7~{R},9~{S})-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methyl-[(1~{S},2~{S},4~{R},6~{S},9~{R})-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]ammonium
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C[NH2+]C5CN6CCN7CCCC7C6O5
Canonical_SMILES	C[N@@H+]1C[C@H](C[NH2+][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/p+2/fC25H35N5O/h27-28H/q+2
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/p+2/t16-,21-,22+,23+,25-/m0/s1
AuxInfo	1/1/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/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;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;1.7477,7.8198,0;1.2733,6.9299,0;1.0478,8.5457,0;-.7917,8.4856,0;-1.5868,7.8655,0;;-2.0889,6.096,0;0,1.0273,0;1.7746,0,0;.2806,7.106,0;-.5205,6.4936,0;-1.5558,5.2498,0;-.2373,-1.8498,0;-.605,2.6694,0;5.3118,1.0353,0;.1412,8.1047,0;-1.4492,6.8645,0;.8866,-.5084,0;-.9507,3.6077,0;-.5864,5.4957,0;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;2.0694,8.2026,0;2.1619,7.5398,0;1.7367,6.7421,0;1.135,6.4494,0;.7832,8.97,0;1.4421,8.8532,0;-1.1626,8.8208,0;-.5256,8.9089,0;-2.0627,7.7121,0;-1.8208,8.3074,0;-.1701,-.4702,0;-.4925,.0863,0;-2.4817,5.7866,0;-2.4376,6.4543,0;-.4922,.9395,0;2.2073,.2505,0;-.1819,7.2959,0;-.0798,6.2574,0;-2.0043,5.0289,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-1.0742,2.4965,0;-.1359,2.8423,0;5.7419,1.2903,0;-.4816,3.7806,0;1.2074,-.8919,0;-1.4199,3.4349,0;
Duplicates	ChEBI36185_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36185_p7.sdf