CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189735 (2531851)

Formula C₃₁H₄₇N₃O₂

MW 493.73

InChIKey PYOOUVQHMYAFJP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

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 1

XLogP3 0

XLogP 5.86

logP 6.7153

PSA 63.99

MR 147.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.54415

PM7_Total_Energy_ev -5592.49993

PM7_Electronic_Energy_ev -59233.61213

PM7_Dipole_Debye 4.74458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 507.7

PM7_COSMO_Volue_cubic_ang 648.34

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.5508657525864944

OPENEYE_Name (4~{R})-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-7-acetyl-2,9,9,18-tetramethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-yl]-~{N}-ethyl-pentanamide

SMILES c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)NCC)C)(C)C

Canonical_SMILES CCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnn(c1C2(C)C)C(=O)C)C

InChI 1/C31H47N3O2/c1-8-32-27(36)14-9-19(2)23-11-12-24-22-10-13-26-29(4,5)28-21(18-33-34(28)20(3)35)17-31(26,7)25(22)15-16-30(23,24)6/h13,18-19,22-25H,8-12,14-17H2,1-7H3,(H,32,36)/f/h32H

InChI_3D 1S/C31H47N3O2/c1-8-32-27(36)14-9-19(2)23-11-12-24-22-10-13-26-29(4,5)28-21(18-33-34(28)20(3)35)17-31(26,7)25(22)15-16-30(23,24)6/h13,18-19,22-25H,8-12,14-17H2,1-7H3,(H,32,36)/t19-,22+,23-,24+,25+,30-,31-/m1/s1

AuxInfo 1/1/N:26,27,21,22,23,25,24,30,29,9,12,10,4,28,11,13,8,1,31,6,2,14,17,16,15,5,7,3,18,20,19,34,32,33,35,36/E:(4,5)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;;s2;s4;;;s10;s11;s9;s11s14;s10s14;s12;s3s5;s5s8s15;s13s16s17;s6;s18;s18;s19;s20;;;s7;s28;s26;s17s27s29;d1;s3s6s32;s7s30;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;/rC:-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-6.2088,5.497,0;-1.2373,2.4943,0;-3.2909,3.379,0;-2.6464,2.6144,0;-5.5643,4.7324,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-6.0944,-5.2735,0;-3.5955,5.0841,0;-8.1936,-1.1516,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-7.5759,-5.7086,0;-8.0771,-4.8432,0;-8.2592,-5.5265,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-6.5911,5.1748,0;-5.8265,5.8193,0;-6.531,5.8793,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-5.182,5.0546,0;-5.9466,4.4102,0;-2.3843,1.5275,0;-5.0898,3.4976,0;

Duplicates CHEMBL5189735

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189735.sdf

Formula	C₃₁H₄₇N₃O₂
MW	493.73
InChIKey	PYOOUVQHMYAFJP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
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	1
XLogP3	0
XLogP	5.86
logP	6.7153
PSA	63.99
MR	147.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.54415
PM7_Total_Energy_ev	-5592.49993
PM7_Electronic_Energy_ev	-59233.61213
PM7_Dipole_Debye	4.74458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	507.7
PM7_COSMO_Volue_cubic_ang	648.34
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.5508657525864944
OPENEYE_Name	(4~{R})-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-7-acetyl-2,9,9,18-tetramethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-yl]-~{N}-ethyl-pentanamide
SMILES	c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)NCC)C)(C)C
Canonical_SMILES	CCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnn(c1C2(C)C)C(=O)C)C
InChI	1/C31H47N3O2/c1-8-32-27(36)14-9-19(2)23-11-12-24-22-10-13-26-29(4,5)28-21(18-33-34(28)20(3)35)17-31(26,7)25(22)15-16-30(23,24)6/h13,18-19,22-25H,8-12,14-17H2,1-7H3,(H,32,36)/f/h32H
InChI_3D	1S/C31H47N3O2/c1-8-32-27(36)14-9-19(2)23-11-12-24-22-10-13-26-29(4,5)28-21(18-33-34(28)20(3)35)17-31(26,7)25(22)15-16-30(23,24)6/h13,18-19,22-25H,8-12,14-17H2,1-7H3,(H,32,36)/t19-,22+,23-,24+,25+,30-,31-/m1/s1
AuxInfo	1/1/N:26,27,21,22,23,25,24,30,29,9,12,10,4,28,11,13,8,1,31,6,2,14,17,16,15,5,7,3,18,20,19,34,32,33,35,36/E:(4,5)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;;s2;s4;;;s10;s11;s9;s11s14;s10s14;s12;s3s5;s5s8s15;s13s16s17;s6;s18;s18;s19;s20;;;s7;s28;s26;s17s27s29;d1;s3s6s32;s7s30;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;/rC:-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-6.2088,5.497,0;-1.2373,2.4943,0;-3.2909,3.379,0;-2.6464,2.6144,0;-5.5643,4.7324,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-6.0944,-5.2735,0;-3.5955,5.0841,0;-8.1936,-1.1516,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-7.5759,-5.7086,0;-8.0771,-4.8432,0;-8.2592,-5.5265,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-6.5911,5.1748,0;-5.8265,5.8193,0;-6.531,5.8793,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-5.182,5.0546,0;-5.9466,4.4102,0;-2.3843,1.5275,0;-5.0898,3.4976,0;
Duplicates	CHEMBL5189735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189735.sdf