CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186768 (2528640)

Formula C₃₁H₃₇N₃O₂

MW 483.65

InChIKey XJTKVAKMUOLAML-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 6.6308

PSA 64.11

MR 143.401

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.06784

PM7_Total_Energy_ev -5455.87852

PM7_Electronic_Energy_ev -53861.43812

PM7_Dipole_Debye 2.29695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 494.68

PM7_COSMO_Volue_cubic_ang 609.68

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.963170415633487

OPENEYE_Name ~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(5-methoxy-3-pyridyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)c6cc(cnc6)OC

Canonical_SMILES COc1cncc(c1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)NC(=O)c1cccnc1

InChI 1/C31H37N3O2/c1-30-12-10-23(34-29(35)20-5-4-14-32-17-20)16-22(30)6-7-25-27-9-8-26(31(27,2)13-11-28(25)30)21-15-24(36-3)19-33-18-21/h4-6,8,14-15,17-19,23,25,27-28H,7,9-13,16H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H37N3O2/c1-30-12-10-23(34-29(35)20-5-4-14-32-17-20)16-22(30)6-7-25-27-9-8-26(31(27,2)13-11-28(25)30)21-15-24(36-3)19-33-18-21/h4-6,8,14-15,17-19,23,25,27-28H,7,9-13,16H2,1-3H3,(H,34,35)/t23-,25-,27-,28-,30-,31+/m0/s1

AuxInfo 1/1/N:30,29,31,1,2,12,17,11,16,20,19,22,21,4,3,18,6,5,7,9,8,14,26,10,24,13,23,25,15,28,27,32,33,34,35,36/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;s2d6;s3d7;;;s8d11;d12;s9;s11;s12;s14;;;s19;s20;s16;s17s23;s19s24;s18s20;s13s21s23;s14s22s25;s27;s28;;d4s6;d5s7;s15s26;d15;s10s31;s1;s2;s3;s4;s5;s6;s7;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;/rC:-.8675,.4975,0;;3.8598,-9.4603,0;-.8675,1.5027,0;2.5296,-8.3461,0;.8675,1.5027,0;2.2297,-10.055,0;3.5197,-8.5199,0;.8675,.4975,0;3.2198,-10.2288,0;5.6438,-7.3504,0;4.9113,-2.7976,0;4.6454,-7.18,0;3.9268,-2.6222,0;1.7328,-.0038,0;6.2925,-6.576,0;5.256,-3.7416,0;3.5813,-1.6821,0;2.9646,-5.1044,0;1.9499,-2.275,0;3.3124,-6.0549,0;2.2878,-3.2221,0;4.9557,-5.4563,0;4.6106,-4.5117,0;3.6159,-4.336,0;2.5966,-1.505,0;4.3071,-6.2305,0;3.2791,-3.3914,0;5.2914,-6.4071,0;2.9353,-2.4523,0;2.9229,-11.9352,0;0,2.0104,0;1.8796,-9.1128,0;1.7313,-1.0038,0;2.5995,.495,0;3.5639,-11.1677,0;-1.3001,.2469,0;0,-.5,0;4.3522,-9.5467,0;-1.3012,1.7514,0;2.3596,-7.8759,0;1.3012,1.7514,0;1.9098,-10.4392,0;5.8164,-7.8197,0;5.2328,-2.4146,0;6.6758,-6.8971,0;6.6136,-6.1928,0;5.5776,-4.1244,0;5.6888,-3.4912,0;4.0737,-1.5948,0;3.5819,-1.1821,0;2.6442,-4.7205,0;2.5314,-5.3542,0;1.6294,-1.8912,0;1.5158,-2.5231,0;2.8201,-6.1422,0;3.3126,-6.5549,0;1.7952,-3.3078,0;2.2886,-3.7221,0;5.365,-5.1691,0;4.2894,-4.8949,0;3.9386,-3.9541,0;2.7688,-1.0356,0;5.2031,-6.8993,0;5.3797,-5.915,0;5.7836,-6.4954,0;3.4049,-2.2805,0;2.4658,-2.6242,0;2.7635,-1.9828,0;2.5391,-11.6146,0;3.3066,-12.2557,0;2.6024,-12.3189,0;1.298,-1.2531,0;

Duplicates CHEMBL5186768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186768.sdf

Formula	C₃₁H₃₇N₃O₂
MW	483.65
InChIKey	XJTKVAKMUOLAML-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	6.6308
PSA	64.11
MR	143.401
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.06784
PM7_Total_Energy_ev	-5455.87852
PM7_Electronic_Energy_ev	-53861.43812
PM7_Dipole_Debye	2.29695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	494.68
PM7_COSMO_Volue_cubic_ang	609.68
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.963170415633487
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(5-methoxy-3-pyridyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)c6cc(cnc6)OC
Canonical_SMILES	COc1cncc(c1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)NC(=O)c1cccnc1
InChI	1/C31H37N3O2/c1-30-12-10-23(34-29(35)20-5-4-14-32-17-20)16-22(30)6-7-25-27-9-8-26(31(27,2)13-11-28(25)30)21-15-24(36-3)19-33-18-21/h4-6,8,14-15,17-19,23,25,27-28H,7,9-13,16H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H37N3O2/c1-30-12-10-23(34-29(35)20-5-4-14-32-17-20)16-22(30)6-7-25-27-9-8-26(31(27,2)13-11-28(25)30)21-15-24(36-3)19-33-18-21/h4-6,8,14-15,17-19,23,25,27-28H,7,9-13,16H2,1-3H3,(H,34,35)/t23-,25-,27-,28-,30-,31+/m0/s1
AuxInfo	1/1/N:30,29,31,1,2,12,17,11,16,20,19,22,21,4,3,18,6,5,7,9,8,14,26,10,24,13,23,25,15,28,27,32,33,34,35,36/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;s2d6;s3d7;;;s8d11;d12;s9;s11;s12;s14;;;s19;s20;s16;s17s23;s19s24;s18s20;s13s21s23;s14s22s25;s27;s28;;d4s6;d5s7;s15s26;d15;s10s31;s1;s2;s3;s4;s5;s6;s7;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;/rC:-.8675,.4975,0;;3.8598,-9.4603,0;-.8675,1.5027,0;2.5296,-8.3461,0;.8675,1.5027,0;2.2297,-10.055,0;3.5197,-8.5199,0;.8675,.4975,0;3.2198,-10.2288,0;5.6438,-7.3504,0;4.9113,-2.7976,0;4.6454,-7.18,0;3.9268,-2.6222,0;1.7328,-.0038,0;6.2925,-6.576,0;5.256,-3.7416,0;3.5813,-1.6821,0;2.9646,-5.1044,0;1.9499,-2.275,0;3.3124,-6.0549,0;2.2878,-3.2221,0;4.9557,-5.4563,0;4.6106,-4.5117,0;3.6159,-4.336,0;2.5966,-1.505,0;4.3071,-6.2305,0;3.2791,-3.3914,0;5.2914,-6.4071,0;2.9353,-2.4523,0;2.9229,-11.9352,0;0,2.0104,0;1.8796,-9.1128,0;1.7313,-1.0038,0;2.5995,.495,0;3.5639,-11.1677,0;-1.3001,.2469,0;0,-.5,0;4.3522,-9.5467,0;-1.3012,1.7514,0;2.3596,-7.8759,0;1.3012,1.7514,0;1.9098,-10.4392,0;5.8164,-7.8197,0;5.2328,-2.4146,0;6.6758,-6.8971,0;6.6136,-6.1928,0;5.5776,-4.1244,0;5.6888,-3.4912,0;4.0737,-1.5948,0;3.5819,-1.1821,0;2.6442,-4.7205,0;2.5314,-5.3542,0;1.6294,-1.8912,0;1.5158,-2.5231,0;2.8201,-6.1422,0;3.3126,-6.5549,0;1.7952,-3.3078,0;2.2886,-3.7221,0;5.365,-5.1691,0;4.2894,-4.8949,0;3.9386,-3.9541,0;2.7688,-1.0356,0;5.2031,-6.8993,0;5.3797,-5.915,0;5.7836,-6.4954,0;3.4049,-2.2805,0;2.4658,-2.6242,0;2.7635,-1.9828,0;2.5391,-11.6146,0;3.3066,-12.2557,0;2.6024,-12.3189,0;1.298,-1.2531,0;
Duplicates	CHEMBL5186768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186768.sdf