CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111747_s0_t1 (12822)

Formula C₂₂H₃₁NO₄

MW 373.49

InChIKey HTAFVQQTTACNEB-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.4885

PSA 89.62

MR 103.708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.36998

PM7_Total_Energy_ev -4489.65559

PM7_Electronic_Energy_ev -40199.05473

PM7_Dipole_Debye 4.46868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 373.45

PM7_COSMO_Volue_cubic_ang 461.78

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 2.4563558540497192

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-2-carbamoyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C1=C2CCC3C(C2(CC(=C1O)C(=O)N)C)CCC4(C3CCC4OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@H]2[C@@]1(C)CC[C@H]1[C@H]2CCC2=CC(=C(C[C@]12C)C(=O)N)O

InChI 1/C22H31NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,25H,4-9,11H2,1-3H3,(H2,23,26)/f/h23H2

InChI_3D 1S/C22H31NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,25H,4-9,11H2,1-3H3,(H2,23,26)/t14-,16+,17-,19-,21+,22-/m0/s1

AuxInfo 1/1/N:20,22,21,6,7,8,10,9,11,1,12,5,2,14,13,16,15,3,17,4,19,18,23,26,24,25,27/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s6;;;s8;s9;;d3s4s12;s7;s9s14;s8s14;s10;s2s12s15;s11s16s17;s5;s18;s19;s4;s3;d4;d5;s5s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:.8679,-.4977,0;1.7371,0,0;;-.8675,1.5031,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;3.7863,6.071,0;.8686,.5076,0;5.2163,2.0206,0;-1.732,1.0005,0;-.8653,-.5013,0;-.8704,2.503,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-2.1658,1.2492,0;-1.7306,.5005,0;-.8646,-1.0013,0;

Duplicates CHEMBL111747_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111747_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111747_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111747_s0_t1.sdf

Formula	C₂₂H₃₁NO₄
MW	373.49
InChIKey	HTAFVQQTTACNEB-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.4885
PSA	89.62
MR	103.708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.36998
PM7_Total_Energy_ev	-4489.65559
PM7_Electronic_Energy_ev	-40199.05473
PM7_Dipole_Debye	4.46868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	373.45
PM7_COSMO_Volue_cubic_ang	461.78
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	2.4563558540497192
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-2-carbamoyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2CCC3C(C2(CC(=C1O)C(=O)N)C)CCC4(C3CCC4OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@H]2[C@@]1(C)CC[C@H]1[C@H]2CCC2=CC(=C(C[C@]12C)C(=O)N)O
InChI	1/C22H31NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,25H,4-9,11H2,1-3H3,(H2,23,26)/f/h23H2
InChI_3D	1S/C22H31NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,25H,4-9,11H2,1-3H3,(H2,23,26)/t14-,16+,17-,19-,21+,22-/m0/s1
AuxInfo	1/1/N:20,22,21,6,7,8,10,9,11,1,12,5,2,14,13,16,15,3,17,4,19,18,23,26,24,25,27/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s6;;;s8;s9;;d3s4s12;s7;s9s14;s8s14;s10;s2s12s15;s11s16s17;s5;s18;s19;s4;s3;d4;d5;s5s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:.8679,-.4977,0;1.7371,0,0;;-.8675,1.5031,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;3.7863,6.071,0;.8686,.5076,0;5.2163,2.0206,0;-1.732,1.0005,0;-.8653,-.5013,0;-.8704,2.503,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-2.1658,1.2492,0;-1.7306,.5005,0;-.8646,-1.0013,0;
Duplicates	CHEMBL111747_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111747_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111747_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111747_s0_t1.sdf