CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101323_s0_p7_t0 (1406)

Formula C₁₉H₂₈NO₂

MW 302.44

InChIKey LNDKUEXAXHAQMO-QAKCVMMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.657

PSA 61.78

MR 88.3621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.19277

PM7_Total_Energy_ev -3483.03588

PM7_Electronic_Energy_ev -29921.63434

PM7_Dipole_Debye 16.08227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.939

PM7_LUMO_Energy_ev -4.671

PM7_COSMO_Area_square_ang 309.45

PM7_COSMO_Volue_cubic_ang 384.8

PM7_Electron_Affinity_ev 4.671

PM7_Ionization_Energy_ev 11.939

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -8.305

PM7_Electronigativity_ev 8.305

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 9.489959411117226

OPENEYE_Name [(8~{S},9~{R},10~{S},13~{R},14~{S})-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]ammonium

SMILES C1(=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C)[NH3+]

Canonical_SMILES [NH3+]C1=C2CC[C@H]3[C@H]([C@@]2(CCC1=O)C)CC[C@@]1([C@H]3CCC1=O)C

InChI 1/C19H27NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13H,3-10,20H2,1-2H3/p+1/fC19H28NO2/h20H/q+1

InChI_3D 1S/C19H27NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13H,3-10,20H2,1-2H3/p+1/t11-,12+,13-,18+,19-/m1/s1

AuxInfo 1/1/N:18,19,8,5,10,7,11,6,12,9,13,14,15,2,3,4,1,16,17,20,21,22/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s4s12s14;s16;s17;s1;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.8676,-1.4977,0;-.8653,-.5013,0;5.2185,4.0279,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;

Duplicates CHEMBL101323_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101323_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101323_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101323_s0_p7_t0.sdf

Formula	C₁₉H₂₈NO₂
MW	302.44
InChIKey	LNDKUEXAXHAQMO-QAKCVMMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.657
PSA	61.78
MR	88.3621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.19277
PM7_Total_Energy_ev	-3483.03588
PM7_Electronic_Energy_ev	-29921.63434
PM7_Dipole_Debye	16.08227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.939
PM7_LUMO_Energy_ev	-4.671
PM7_COSMO_Area_square_ang	309.45
PM7_COSMO_Volue_cubic_ang	384.8
PM7_Electron_Affinity_ev	4.671
PM7_Ionization_Energy_ev	11.939
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-8.305
PM7_Electronigativity_ev	8.305
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	9.489959411117226
OPENEYE_Name	[(8~{S},9~{R},10~{S},13~{R},14~{S})-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]ammonium
SMILES	C1(=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C)[NH3+]
Canonical_SMILES	[NH3+]C1=C2CC[C@H]3[C@H]([C@@]2(CCC1=O)C)CC[C@@]1([C@H]3CCC1=O)C
InChI	1/C19H27NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13H,3-10,20H2,1-2H3/p+1/fC19H28NO2/h20H/q+1
InChI_3D	1S/C19H27NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13H,3-10,20H2,1-2H3/p+1/t11-,12+,13-,18+,19-/m1/s1
AuxInfo	1/1/N:18,19,8,5,10,7,11,6,12,9,13,14,15,2,3,4,1,16,17,20,21,22/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s4s12s14;s16;s17;s1;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.8676,-1.4977,0;-.8653,-.5013,0;5.2185,4.0279,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;
Duplicates	CHEMBL101323_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101323_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101323_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101323_s0_p7_t0.sdf