CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35917_p7 (11678)

Formula C₂₁H₂₇N₂O

MW 323.46

InChIKey LSTHOTMJAIHSME-QSZHNWEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.1882

PSA 18.6

MR 103.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.39737

PM7_Total_Energy_ev -3604.69061

PM7_Electronic_Energy_ev -32439.32712

PM7_Dipole_Debye 8.38904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.19

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 334.55

PM7_COSMO_Volue_cubic_ang 412.31

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 11.19

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -7.3515

PM7_Electronigativity_ev 7.3515

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 7.0398009964830015

OPENEYE_Name (1~{S},12~{S},13~{R},18~{R},20~{S})-17-ethyl-3,20-dimethyl-15-oxa-3-aza-20-azoniapentacyclo[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)[NH+]4C)CC

Canonical_SMILES CCC1=COC[C@@H]2[C@H]1C[C@H]1c3c(C[C@@H]2[N@@H+]1C)c1c(n3C)cccc1

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/p+1/fC21H27N2O/h22H/q+1

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/p+1/t15-,17+,19-,20-/m0/s1

AuxInfo 1/1/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/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;7.2929,6.9343,0;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;7.512,7.3837,0;7.0737,6.4849,0;7.7422,6.7151,0;2.6383,5.6551,0;3.6359,5.7249,0;5.5821,7.2208,0;

Duplicates ChEBI35917_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p7.sdf

Formula	C₂₁H₂₇N₂O
MW	323.46
InChIKey	LSTHOTMJAIHSME-QSZHNWEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.1882
PSA	18.6
MR	103.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.39737
PM7_Total_Energy_ev	-3604.69061
PM7_Electronic_Energy_ev	-32439.32712
PM7_Dipole_Debye	8.38904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.19
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	334.55
PM7_COSMO_Volue_cubic_ang	412.31
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	11.19
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-7.3515
PM7_Electronigativity_ev	7.3515
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	7.0398009964830015
OPENEYE_Name	(1~{S},12~{S},13~{R},18~{R},20~{S})-17-ethyl-3,20-dimethyl-15-oxa-3-aza-20-azoniapentacyclo[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)[NH+]4C)CC
Canonical_SMILES	CCC1=COC[C@@H]2[C@H]1C[C@H]1c3c(C[C@@H]2[N@@H+]1C)c1c(n3C)cccc1
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/p+1/fC21H27N2O/h22H/q+1
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/p+1/t15-,17+,19-,20-/m0/s1
AuxInfo	1/1/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/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;7.2929,6.9343,0;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;7.512,7.3837,0;7.0737,6.4849,0;7.7422,6.7151,0;2.6383,5.6551,0;3.6359,5.7249,0;5.5821,7.2208,0;
Duplicates	ChEBI35917_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35917_p7.sdf