CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104310_s0_p0 (4464)

Formula C₂₁H₂₇NO₄

MW 357.45

InChIKey QOEVQPWLYUDAHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.101

PSA 70

MR 102.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.429

PM7_Total_Energy_ev -4306.43589

PM7_Electronic_Energy_ev -38644.19167

PM7_Dipole_Debye 8.48714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 349.73

PM7_COSMO_Volue_cubic_ang 434.65

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.4912544819557625

OPENEYE_Name (1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[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)CCN3CC5CC5)O)OC)O

Canonical_SMILES COc1c(O)ccc2c1[C@]13CCN([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

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/t17-,20+,21+/m1/s1

AuxInfo 1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3213,5.9006,0;1.512,6.488,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;1.8315,3.794,0;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;2.6807,6.2482,0;2.6014,5.4864,0;1.0314,6.6259,0;1.7312,6.9374,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;.9079,5.4567,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;2.3166,3.9154,0;1.3465,3.6726,0;-.476,-1.7664,0;4.4883,.5399,0;

Duplicates CHEMBL104310_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p0.sdf

Formula	C₂₁H₂₇NO₄
MW	357.45
InChIKey	QOEVQPWLYUDAHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.101
PSA	70
MR	102.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.429
PM7_Total_Energy_ev	-4306.43589
PM7_Electronic_Energy_ev	-38644.19167
PM7_Dipole_Debye	8.48714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	349.73
PM7_COSMO_Volue_cubic_ang	434.65
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.4912544819557625
OPENEYE_Name	(1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[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)CCN3CC5CC5)O)OC)O
Canonical_SMILES	COc1c(O)ccc2c1[C@]13CCN([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
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/t17-,20+,21+/m1/s1
AuxInfo	1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3213,5.9006,0;1.512,6.488,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;1.8315,3.794,0;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;2.6807,6.2482,0;2.6014,5.4864,0;1.0314,6.6259,0;1.7312,6.9374,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;.9079,5.4567,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;2.3166,3.9154,0;1.3465,3.6726,0;-.476,-1.7664,0;4.4883,.5399,0;
Duplicates	CHEMBL104310_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104310_s0_p0.sdf