CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3242_p7 (1137)

Formula C₂₁H₃₀NO₂

MW 328.47

InChIKey IFKLAQQSCNILHL-KUBZGGMZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.5177

PSA 44.9

MR 101.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.02331

PM7_Total_Energy_ev -3755.35556

PM7_Electronic_Energy_ev -34185.80646

PM7_Dipole_Debye 4.77678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.895

PM7_LUMO_Energy_ev -3.203

PM7_COSMO_Area_square_ang 333.12

PM7_COSMO_Volue_cubic_ang 412.15

PM7_Electron_Affinity_ev 3.203

PM7_Ionization_Energy_ev 11.895

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -7.549

PM7_Electronigativity_ev 7.549

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 6.55630476300046

OPENEYE_Name (1~{S},9~{R},10~{S},17~{S})-17-(cyclobutylmethyl)-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

SMILES c1cc(cc2c1CC3C4(C2(CCCC4)CC[NH+]3CC5CCC5)O)O

Canonical_SMILES Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)[N@@H+](CC1)CC1CCC1)O

InChI 1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/fC21H30NO2/h22H/q+1

InChI_3D 1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,1,2,13,14,15,16,7,3,21,17,4,6,5,18,19,20,22,23,24/E:(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s10;s8;s9;;s15;s11s12;s7;s5s13s15;s14s18s19;s17;s16s18s21;s6;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s23;s24;s22;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;4.5147,-.3846,0;5.033,.5095,0;-2.3046,4.2646,0;-1.4451,3.7535,0;-1.7934,5.1241,0;3.4818,-.38,0;4.5186,1.4084,0;2.0743,1.033,0;1.5521,1.931,0;-.9339,4.6129,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;.5702,3.7184,0;2.0743,2.8239,0;.024,-1.7654,0;3.9883,.5396,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;4.9841,-.5569,0;4.4261,-.8767,0;5.417,.8297,0;5.4152,.1872,0;-2.7343,4.5202,0;-2.5601,3.8349,0;-1.7006,3.3237,0;-1.0153,3.4979,0;-1.5378,5.5538,0;-2.2231,5.3797,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-.6783,5.0427,0;3.2971,2.6431,0;.8258,4.1482,0;.3146,3.2887,0;.2749,-2.1979,0;4.4883,.5399,0;2.333,3.2518,0;

Duplicates ChEBI3242_p7;ChEBI3243_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p7.sdf

Formula	C₂₁H₃₀NO₂
MW	328.47
InChIKey	IFKLAQQSCNILHL-KUBZGGMZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.5177
PSA	44.9
MR	101.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.02331
PM7_Total_Energy_ev	-3755.35556
PM7_Electronic_Energy_ev	-34185.80646
PM7_Dipole_Debye	4.77678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.895
PM7_LUMO_Energy_ev	-3.203
PM7_COSMO_Area_square_ang	333.12
PM7_COSMO_Volue_cubic_ang	412.15
PM7_Electron_Affinity_ev	3.203
PM7_Ionization_Energy_ev	11.895
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-7.549
PM7_Electronigativity_ev	7.549
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	6.55630476300046
OPENEYE_Name	(1~{S},9~{R},10~{S},17~{S})-17-(cyclobutylmethyl)-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol
SMILES	c1cc(cc2c1CC3C4(C2(CCCC4)CC[NH+]3CC5CCC5)O)O
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)[N@@H+](CC1)CC1CCC1)O
InChI	1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/fC21H30NO2/h22H/q+1
InChI_3D	1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,1,2,13,14,15,16,7,3,21,17,4,6,5,18,19,20,22,23,24/E:(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s10;s8;s9;;s15;s11s12;s7;s5s13s15;s14s18s19;s17;s16s18s21;s6;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s23;s24;s22;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;4.5147,-.3846,0;5.033,.5095,0;-2.3046,4.2646,0;-1.4451,3.7535,0;-1.7934,5.1241,0;3.4818,-.38,0;4.5186,1.4084,0;2.0743,1.033,0;1.5521,1.931,0;-.9339,4.6129,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;.5702,3.7184,0;2.0743,2.8239,0;.024,-1.7654,0;3.9883,.5396,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;4.9841,-.5569,0;4.4261,-.8767,0;5.417,.8297,0;5.4152,.1872,0;-2.7343,4.5202,0;-2.5601,3.8349,0;-1.7006,3.3237,0;-1.0153,3.4979,0;-1.5378,5.5538,0;-2.2231,5.3797,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-.6783,5.0427,0;3.2971,2.6431,0;.8258,4.1482,0;.3146,3.2887,0;.2749,-2.1979,0;4.4883,.5399,0;2.333,3.2518,0;
Duplicates	ChEBI3242_p7;ChEBI3243_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p7.sdf