CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101109_p0 (1178)

Formula C₂₃H₄₁NO

MW 347.58

InChIKey UPCUEGBIBHCYRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 5.6898

PSA 46.25

MR 107.308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.97558

PM7_Total_Energy_ev -3861.8657

PM7_Electronic_Energy_ev -38787.50083

PM7_Dipole_Debye 1.95276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev 2.908

PM7_COSMO_Area_square_ang 366.72

PM7_COSMO_Volue_cubic_ang 479.07

PM7_Electron_Affinity_ev -2.908

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 12.313

PM7_Global_Hardness_ev 6.1565

PM7_Global_Softness_ev 0.16242995208316413

PM7_Chemical_Potential_ev -3.2485

PM7_Electronigativity_ev 3.2485

PM7_Back_Donation_Energy_ev -1.539125

PM7_Electrophilicity_ev 0.8570415211565012

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{S})-17-[(1~{S})-1-aminoethyl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

SMILES C1CC2C(CCC2(C3C1C4(CCC(C(C4CC3)(C)C)O)C)C)C(C)N

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)N

InChI 1/C23H41NO/c1-14(24)15-10-12-22(4)16(15)6-7-18-17(22)8-9-19-21(2,3)20(25)11-13-23(18,19)5/h14-20,25H,6-13,24H2,1-5H3

InChI_3D 1S/C23H41NO/c1-14(24)15-10-12-22(4)16(15)6-7-18-17(22)8-9-19-21(2,3)20(25)11-13-23(18,19)5/h14-20,25H,6-13,24H2,1-5H3/t14-,15+,16+,17+,18-,19-,20-,22+,23+/m0/s1

AuxInfo 1/0/N:22,20,21,18,19,3,1,2,4,5,6,7,8,23,13,11,9,10,12,14,17,15,16,24,25/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s2;s1s9;s3;s4;s5s11;s6;s7s9s11;s8s10s12;s12s14;s15;s16;s17;s17;;s13s22;s23;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;/rC:2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.605,.5421,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.9297,4.5571,0;4.5742,3.7925,0;5.3388,4.437,0;-1.7237,.3022,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.7826,2.2695,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.1919,3.4703,0;5.8091,4.267,0;5.2509,4.9292,0;-2.0447,-.0811,0;

Duplicates CHEMBL101109_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101109_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101109_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101109_p0.sdf

Formula	C₂₃H₄₁NO
MW	347.58
InChIKey	UPCUEGBIBHCYRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	5.6898
PSA	46.25
MR	107.308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.97558
PM7_Total_Energy_ev	-3861.8657
PM7_Electronic_Energy_ev	-38787.50083
PM7_Dipole_Debye	1.95276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	2.908
PM7_COSMO_Area_square_ang	366.72
PM7_COSMO_Volue_cubic_ang	479.07
PM7_Electron_Affinity_ev	-2.908
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	12.313
PM7_Global_Hardness_ev	6.1565
PM7_Global_Softness_ev	0.16242995208316413
PM7_Chemical_Potential_ev	-3.2485
PM7_Electronigativity_ev	3.2485
PM7_Back_Donation_Energy_ev	-1.539125
PM7_Electrophilicity_ev	0.8570415211565012
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{S})-17-[(1~{S})-1-aminoethyl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILES	C1CC2C(CCC2(C3C1C4(CCC(C(C4CC3)(C)C)O)C)C)C(C)N
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)N
InChI	1/C23H41NO/c1-14(24)15-10-12-22(4)16(15)6-7-18-17(22)8-9-19-21(2,3)20(25)11-13-23(18,19)5/h14-20,25H,6-13,24H2,1-5H3
InChI_3D	1S/C23H41NO/c1-14(24)15-10-12-22(4)16(15)6-7-18-17(22)8-9-19-21(2,3)20(25)11-13-23(18,19)5/h14-20,25H,6-13,24H2,1-5H3/t14-,15+,16+,17+,18-,19-,20-,22+,23+/m0/s1
AuxInfo	1/0/N:22,20,21,18,19,3,1,2,4,5,6,7,8,23,13,11,9,10,12,14,17,15,16,24,25/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s2;s1s9;s3;s4;s5s11;s6;s7s9s11;s8s10s12;s12s14;s15;s16;s17;s17;;s13s22;s23;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;/rC:2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.605,.5421,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.9297,4.5571,0;4.5742,3.7925,0;5.3388,4.437,0;-1.7237,.3022,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.7826,2.2695,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.1919,3.4703,0;5.8091,4.267,0;5.2509,4.9292,0;-2.0447,-.0811,0;
Duplicates	CHEMBL101109_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101109_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101109_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101109_p0.sdf