CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35917_p0 (11677)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey LSTHOTMJAIHSME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.974

PSA 17.4

MR 102.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.05336

PM7_Total_Energy_ev -3597.46722

PM7_Electronic_Energy_ev -31967.13937

PM7_Dipole_Debye 2.99665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.047

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 333.49

PM7_COSMO_Volue_cubic_ang 407.48

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 8.047

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 1.970873364601333

OPENEYE_Name (1~{S},12~{S},13~{R},18~{R},20~{S})-17-ethyl-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4,6,8,16-pentaene

SMILES c1ccc2c(c1)c3c(n2C)C4CC5C(=COCC5C(C3)N4C)CC

Canonical_SMILES CCC1=COC[C@@H]2[C@H]1C[C@@H]1N([C@H]2Cc2c1n(C)c1c2cccc1)C

InChI 1/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3

InChI_3D 1S/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1

AuxInfo 1/0/N:18,20,19,21,1,2,3,4,12,11,9,13,10,5,15,6,16,7,17,14,8,23,22,24/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;;s8s12;s10s12;s13s15;s11s16;;;;s10s18;s7s8s19;s14s17s20;s9s13;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;4.1057,4.2541,0;3.2069,4.6925,0;4.3187,8.7195,0;2.937,3.3042,0;4.865,5.8108,0;3.4962,2.4752,0;2.3778,4.1333,0;4.7952,6.8084,0;4.7254,7.806,0;3.0674,6.6876,0;1.4612,3.4533,0;6.1267,6.7879,0;3.1371,5.69,0;1.6691,2.4752,0;5.72,7.7014,0;4.9347,4.8133,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.1405,3.7553,0;3.9042,8.4399,0;3.9714,9.0792,0;2.5225,3.0246,0;3.3515,3.5838,0;5.3637,5.8457,0;4.3662,5.776,0;3.8559,2.8225,0;2.0982,4.5478,0;4.2964,6.7735,0;4.2403,7.685,0;2.5686,6.6527,0;3.5661,6.7225,0;3.0325,7.1864,0;.9721,3.3494,0;1.9503,3.5573,0;1.3573,3.9424,0;6.5835,6.9913,0;5.6699,6.5845,0;6.3301,6.3311,0;2.6383,5.6551,0;3.6359,5.7249,0;

Duplicates ChEBI35917_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p0.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	LSTHOTMJAIHSME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.974
PSA	17.4
MR	102.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.05336
PM7_Total_Energy_ev	-3597.46722
PM7_Electronic_Energy_ev	-31967.13937
PM7_Dipole_Debye	2.99665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.047
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	333.49
PM7_COSMO_Volue_cubic_ang	407.48
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	8.047
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	1.970873364601333
OPENEYE_Name	(1~{S},12~{S},13~{R},18~{R},20~{S})-17-ethyl-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4,6,8,16-pentaene
SMILES	c1ccc2c(c1)c3c(n2C)C4CC5C(=COCC5C(C3)N4C)CC
Canonical_SMILES	CCC1=COC[C@@H]2[C@H]1C[C@@H]1N([C@H]2Cc2c1n(C)c1c2cccc1)C
InChI	1/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3
InChI_3D	1S/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1
AuxInfo	1/0/N:18,20,19,21,1,2,3,4,12,11,9,13,10,5,15,6,16,7,17,14,8,23,22,24/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;;s8s12;s10s12;s13s15;s11s16;;;;s10s18;s7s8s19;s14s17s20;s9s13;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;4.1057,4.2541,0;3.2069,4.6925,0;4.3187,8.7195,0;2.937,3.3042,0;4.865,5.8108,0;3.4962,2.4752,0;2.3778,4.1333,0;4.7952,6.8084,0;4.7254,7.806,0;3.0674,6.6876,0;1.4612,3.4533,0;6.1267,6.7879,0;3.1371,5.69,0;1.6691,2.4752,0;5.72,7.7014,0;4.9347,4.8133,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.1405,3.7553,0;3.9042,8.4399,0;3.9714,9.0792,0;2.5225,3.0246,0;3.3515,3.5838,0;5.3637,5.8457,0;4.3662,5.776,0;3.8559,2.8225,0;2.0982,4.5478,0;4.2964,6.7735,0;4.2403,7.685,0;2.5686,6.6527,0;3.5661,6.7225,0;3.0325,7.1864,0;.9721,3.3494,0;1.9503,3.5573,0;1.3573,3.9424,0;6.5835,6.9913,0;5.6699,6.5845,0;6.3301,6.3311,0;2.6383,5.6551,0;3.6359,5.7249,0;
Duplicates	ChEBI35917_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p0.sdf