CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104310_s0_p7 (4465)

Formula C₂₁H₂₈NO₄

MW 358.46

InChIKey QOEVQPWLYUDAHW-MLDFRWSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.3152

PSA 71.2

MR 103.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.97833

PM7_Total_Energy_ev -4314.03152

PM7_Electronic_Energy_ev -39236.96803

PM7_Dipole_Debye 6.8393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.656

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 349.75

PM7_COSMO_Volue_cubic_ang 438.08

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 11.656

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -7.573

PM7_Electronigativity_ev 7.573

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 7.02306257653686

OPENEYE_Name (1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one

SMILES c1cc(c(c2c1CC3C4(C2(CC(=O)CC4)CC[NH+]3CC5CC5)O)OC)O

Canonical_SMILES COc1c(O)ccc2c1[C@]13CC[N@H+]([C@H](C2)[C@@]3(O)CCC(=O)C1)CC1CC1

InChI 1/C21H27NO4/c1-26-19-16(24)5-4-14-10-17-21(25)7-6-15(23)11-20(21,18(14)19)8-9-22(17)12-13-2-3-13/h4-5,13,17,24-25H,2-3,6-12H2,1H3/p+1/fC21H28NO4/h22H/q+1

InChI_3D 1S/C21H27NO4/c1-26-19-16(24)5-4-14-10-17-21(25)7-6-15(23)11-20(21,18(14)19)8-9-22(17)12-13-2-3-13/h4-5,13,17,24-25H,2-3,6-12H2,1H3/p+1/t17-,20+,21+/m1/s1

AuxInfo 1/1/N:20,12,13,1,2,9,11,14,15,8,10,21,16,3,7,5,17,4,6,18,19,22,23,24,25,26/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;s7;s7;s9;;s12;;s14;s12s13;s8;s4s10s14;s11s17s18;;s16;s15s17s21;d7;s5;s19;s6s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s24;s25;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;4.8199,5.4579,0;4.6666,6.4461,0;2.0743,1.033,0;1.5521,1.931,0;3.8854,5.8189,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;2.9798,4.3214,0;2.0743,2.8239,0;5.012,-1.2522,0;.024,-1.7654,0;3.9883,.5396,0;2.0672,-1.7609,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;5.3198,5.4478,0;4.7233,4.9673,0;4.4259,6.8843,0;5.14,6.6072,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.5092,6.1483,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;3.4077,4.0627,0;2.552,4.5801,0;-.476,-1.7664,0;4.4883,.5399,0;1.6446,3.0795,0;

Duplicates CHEMBL104310_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p7.sdf

Formula	C₂₁H₂₈NO₄
MW	358.46
InChIKey	QOEVQPWLYUDAHW-MLDFRWSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.3152
PSA	71.2
MR	103.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.97833
PM7_Total_Energy_ev	-4314.03152
PM7_Electronic_Energy_ev	-39236.96803
PM7_Dipole_Debye	6.8393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.656
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	349.75
PM7_COSMO_Volue_cubic_ang	438.08
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	11.656
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-7.573
PM7_Electronigativity_ev	7.573
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	7.02306257653686
OPENEYE_Name	(1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one
SMILES	c1cc(c(c2c1CC3C4(C2(CC(=O)CC4)CC[NH+]3CC5CC5)O)OC)O
Canonical_SMILES	COc1c(O)ccc2c1[C@]13CC[N@H+]([C@H](C2)[C@@]3(O)CCC(=O)C1)CC1CC1
InChI	1/C21H27NO4/c1-26-19-16(24)5-4-14-10-17-21(25)7-6-15(23)11-20(21,18(14)19)8-9-22(17)12-13-2-3-13/h4-5,13,17,24-25H,2-3,6-12H2,1H3/p+1/fC21H28NO4/h22H/q+1
InChI_3D	1S/C21H27NO4/c1-26-19-16(24)5-4-14-10-17-21(25)7-6-15(23)11-20(21,18(14)19)8-9-22(17)12-13-2-3-13/h4-5,13,17,24-25H,2-3,6-12H2,1H3/p+1/t17-,20+,21+/m1/s1
AuxInfo	1/1/N:20,12,13,1,2,9,11,14,15,8,10,21,16,3,7,5,17,4,6,18,19,22,23,24,25,26/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;s7;s7;s9;;s12;;s14;s12s13;s8;s4s10s14;s11s17s18;;s16;s15s17s21;d7;s5;s19;s6s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s24;s25;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;4.8199,5.4579,0;4.6666,6.4461,0;2.0743,1.033,0;1.5521,1.931,0;3.8854,5.8189,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;2.9798,4.3214,0;2.0743,2.8239,0;5.012,-1.2522,0;.024,-1.7654,0;3.9883,.5396,0;2.0672,-1.7609,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;5.3198,5.4478,0;4.7233,4.9673,0;4.4259,6.8843,0;5.14,6.6072,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.5092,6.1483,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;3.4077,4.0627,0;2.552,4.5801,0;-.476,-1.7664,0;4.4883,.5399,0;1.6446,3.0795,0;
Duplicates	CHEMBL104310_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p7.sdf