CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195295 (2537991)

Formula C₃₀H₃₄FN₃O

MW 471.62

InChIKey LYTUQRMYCNJEJP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 6.7613

PSA 54.88

MR 136.867

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.08699

PM7_Total_Energy_ev -5463.09096

PM7_Electronic_Energy_ev -51540.66052

PM7_Dipole_Debye 4.78962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 472.8

PM7_COSMO_Volue_cubic_ang 585.15

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 3.112081581379231

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

SMILES c1cnccc1C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)c6cc(cnc6)F

Canonical_SMILES Fc1cncc(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)c1ccncc1

InChI 1/C30H34FN3O/c1-29-11-7-23(34-28(35)19-9-13-32-14-10-19)16-21(29)3-4-24-26-6-5-25(20-15-22(31)18-33-17-20)30(26,2)12-8-27(24)29/h3,5,9-10,13-15,17-18,23-24,26-27H,4,6-8,11-12,16H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H34FN3O/c1-29-11-7-23(34-28(35)19-9-13-32-14-10-19)16-21(29)3-4-24-26-6-5-25(20-15-22(31)18-33-17-20)30(26,2)12-8-27(24)29/h3,5,9-10,13-15,17-18,23-24,26-27H,4,6-8,11-12,16H2,1-2H3,(H,34,35)/t23-,24-,26-,27-,29-,30+/m0/s1

AuxInfo 1/1/N:30,29,12,17,11,16,20,19,1,2,22,21,4,5,3,18,6,7,9,8,14,10,26,24,13,23,25,15,28,27,35,31,32,33,34/E:(9,10)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d3s6;s1d2;s3d7;;;s8d11;d12;s9;s11;s12;s14;;;s19;s20;s16;s17s23;s19s24;s18s20;s13s21s23;s14s22s25;s27;s28;s4d5;d6s7;s15s26;d15;s10;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;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-10.4356,-1.257,0;-.8675,1.5027,0;.8675,1.5027,0;-9.1101,-.1374,0;-10.7424,.4508,0;-9.4509,-1.083,0;;-11.0831,-.4949,0;-8.6624,-3.3761,0;-4.0514,-3.4341,0;-8.3236,-2.4216,0;-3.7101,-2.4942,0;0,-1.75,0;-8.0106,-4.1478,0;-5.0405,-3.612,0;-2.7247,-2.3148,0;-5.9908,-1.121,0;-3.0295,-.6059,0;-6.9868,-1.3009,0;-4.0204,-.7767,0;-6.6785,-3.0225,0;-5.6888,-2.8442,0;-5.3453,-1.8943,0;-2.3816,-1.375,0;-7.3302,-2.2509,0;-4.357,-1.7243,0;-7.6728,-3.1904,0;-3.3729,-1.5465,0;0,2.0104,0;-9.7542,.6343,0;-.866,-2.25,0;.866,-2.25,0;-12.0671,-.6732,0;-1.3001,.2469,0;1.3001,.2469,0;-10.6051,-1.7274,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.6178,-.0504,0;-11.0662,.8318,0;-9.1543,-3.4657,0;-3.7292,-3.8164,0;-8.3926,-4.4704,0;-7.688,-4.5298,0;-5.4728,-3.8634,0;-4.868,-4.0813,0;-2.723,-2.8148,0;-2.2322,-2.401,0;-5.5577,-.8712,0;-6.1627,-.6515,0;-2.5964,-.3559,0;-3.1995,-.1357,0;-6.9885,-.8009,0;-7.4794,-1.2155,0;-4.0204,-.2767,0;-4.5132,-.6918,0;-6.4656,-3.475,0;-6.0113,-2.4622,0;-5.0243,-2.2777,0;-2.0605,-.9917,0;-7.203,-3.3617,0;-8.1425,-3.0192,0;-7.844,-3.6602,0;-3.284,-2.0385,0;-3.4618,-1.0544,0;-2.8809,-1.4575,0;-.866,-2.75,0;

Duplicates CHEMBL5195295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195295.sdf

Formula	C₃₀H₃₄FN₃O
MW	471.62
InChIKey	LYTUQRMYCNJEJP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	6.7613
PSA	54.88
MR	136.867
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.08699
PM7_Total_Energy_ev	-5463.09096
PM7_Electronic_Energy_ev	-51540.66052
PM7_Dipole_Debye	4.78962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	472.8
PM7_COSMO_Volue_cubic_ang	585.15
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	3.112081581379231
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(5-fluoro-3-pyridyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-4-carboxamide
SMILES	c1cnccc1C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)c6cc(cnc6)F
Canonical_SMILES	Fc1cncc(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)c1ccncc1
InChI	1/C30H34FN3O/c1-29-11-7-23(34-28(35)19-9-13-32-14-10-19)16-21(29)3-4-24-26-6-5-25(20-15-22(31)18-33-17-20)30(26,2)12-8-27(24)29/h3,5,9-10,13-15,17-18,23-24,26-27H,4,6-8,11-12,16H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H34FN3O/c1-29-11-7-23(34-28(35)19-9-13-32-14-10-19)16-21(29)3-4-24-26-6-5-25(20-15-22(31)18-33-17-20)30(26,2)12-8-27(24)29/h3,5,9-10,13-15,17-18,23-24,26-27H,4,6-8,11-12,16H2,1-2H3,(H,34,35)/t23-,24-,26-,27-,29-,30+/m0/s1
AuxInfo	1/1/N:30,29,12,17,11,16,20,19,1,2,22,21,4,5,3,18,6,7,9,8,14,10,26,24,13,23,25,15,28,27,35,31,32,33,34/E:(9,10)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d3s6;s1d2;s3d7;;;s8d11;d12;s9;s11;s12;s14;;;s19;s20;s16;s17s23;s19s24;s18s20;s13s21s23;s14s22s25;s27;s28;s4d5;d6s7;s15s26;d15;s10;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;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-10.4356,-1.257,0;-.8675,1.5027,0;.8675,1.5027,0;-9.1101,-.1374,0;-10.7424,.4508,0;-9.4509,-1.083,0;;-11.0831,-.4949,0;-8.6624,-3.3761,0;-4.0514,-3.4341,0;-8.3236,-2.4216,0;-3.7101,-2.4942,0;0,-1.75,0;-8.0106,-4.1478,0;-5.0405,-3.612,0;-2.7247,-2.3148,0;-5.9908,-1.121,0;-3.0295,-.6059,0;-6.9868,-1.3009,0;-4.0204,-.7767,0;-6.6785,-3.0225,0;-5.6888,-2.8442,0;-5.3453,-1.8943,0;-2.3816,-1.375,0;-7.3302,-2.2509,0;-4.357,-1.7243,0;-7.6728,-3.1904,0;-3.3729,-1.5465,0;0,2.0104,0;-9.7542,.6343,0;-.866,-2.25,0;.866,-2.25,0;-12.0671,-.6732,0;-1.3001,.2469,0;1.3001,.2469,0;-10.6051,-1.7274,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.6178,-.0504,0;-11.0662,.8318,0;-9.1543,-3.4657,0;-3.7292,-3.8164,0;-8.3926,-4.4704,0;-7.688,-4.5298,0;-5.4728,-3.8634,0;-4.868,-4.0813,0;-2.723,-2.8148,0;-2.2322,-2.401,0;-5.5577,-.8712,0;-6.1627,-.6515,0;-2.5964,-.3559,0;-3.1995,-.1357,0;-6.9885,-.8009,0;-7.4794,-1.2155,0;-4.0204,-.2767,0;-4.5132,-.6918,0;-6.4656,-3.475,0;-6.0113,-2.4622,0;-5.0243,-2.2777,0;-2.0605,-.9917,0;-7.203,-3.3617,0;-8.1425,-3.0192,0;-7.844,-3.6602,0;-3.284,-2.0385,0;-3.4618,-1.0544,0;-2.8809,-1.4575,0;-.866,-2.75,0;
Duplicates	CHEMBL5195295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195295.sdf