CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188312 (2530281)

Formula C₃₃H₅₂N₂O₂

MW 508.79

InChIKey IBULKSSJWYOFBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

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 2

XLogP3 0

XLogP 7.26

logP 7.7394

PSA 55.12

MR 155.264

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.44696

PM7_Total_Energy_ev -5719.97575

PM7_Electronic_Energy_ev -63504.5373

PM7_Dipole_Debye 2.54351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 516.77

PM7_COSMO_Volue_cubic_ang 686.42

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.6120213182761005

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

SMILES c1nc2c(n1C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(CC)(CC)O)C)(C)C

Canonical_SMILES CCC(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1ncn(c1C2(C)C)C(=O)C)C)(CC)O

InChI 1/C33H52N2O2/c1-9-33(37,10-2)18-15-21(3)24-12-13-25-23-11-14-28-30(5,6)29-27(34-20-35(29)22(4)36)19-32(28,8)26(23)16-17-31(24,25)7/h14,20-21,23-26,37H,9-13,15-19H2,1-8H3

InChI_3D 1S/C33H52N2O2/c1-9-33(37,10-2)18-15-21(3)24-12-13-25-23-11-14-28-30(5,6)29-27(34-20-35(29)22(4)36)19-32(28,8)26(23)16-17-31(24,25)7/h14,20-21,23-26,37H,9-13,15-19H2,1-8H3/t21-,23+,24-,25+,26+,31-,32-/m1/s1

AuxInfo 1/0/N:25,26,27,20,21,22,24,23,28,29,8,11,9,4,30,10,12,31,7,1,32,6,13,16,15,14,2,5,3,17,19,18,33,34,35,36,37/E:(1,2)(5,6)(9,10)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s4;;;s9;s10;s8;s10s13;s9s13;s11;s3s5;s5s7s14;s12s15s16;s6;s17;s17;s18;s19;;;;s25;s26;;s30;s16s27s30;s28s29s31;d1s2;s1s3s6;d6;s33;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;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;s31;s32;s37;/rC:-7.84,-2.5163,0;-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;-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;-1.9228,4.8591,0;-4.741,5.0994,0;-.754,1.9208,0;-2.6874,4.2146,0;-4.0965,4.3348,0;-2.1631,2.0409,0;-2.8076,2.8055,0;-1.5186,1.2763,0;-3.452,3.5702,0;-7.84,-1.5052,0;-6.9636,-3.0247,0;-6.0944,-5.2735,0;-4.2167,2.9257,0;-8.2733,-2.7659,0;-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;-1.6006,4.4768,0;-2.2451,5.2414,0;-1.5405,5.1814,0;-5.1233,4.7771,0;-4.3587,5.4216,0;-5.0633,5.4817,0;-1.0762,2.3031,0;-.3717,2.243,0;-.4317,1.5385,0;-2.3652,3.8323,0;-3.0097,4.597,0;-4.4788,4.0125,0;-3.7142,4.657,0;-1.7808,2.3632,0;-2.5454,1.7187,0;-3.1899,2.4833,0;-2.4253,3.1278,0;-1.9009,.9541,0;-4.1287,2.4335,0;

Duplicates CHEMBL5188312

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188312.sdf

Formula	C₃₃H₅₂N₂O₂
MW	508.79
InChIKey	IBULKSSJWYOFBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
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	2
XLogP3	0
XLogP	7.26
logP	7.7394
PSA	55.12
MR	155.264
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.44696
PM7_Total_Energy_ev	-5719.97575
PM7_Electronic_Energy_ev	-63504.5373
PM7_Dipole_Debye	2.54351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	516.77
PM7_COSMO_Volue_cubic_ang	686.42
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.6120213182761005
OPENEYE_Name	1-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-17-[(1~{R})-4-ethyl-4-hydroxy-1-methyl-hexyl]-2,9,9,18-tetramethyl-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-7-yl]ethanone
SMILES	c1nc2c(n1C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(CC)(CC)O)C)(C)C
Canonical_SMILES	CCC(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1ncn(c1C2(C)C)C(=O)C)C)(CC)O
InChI	1/C33H52N2O2/c1-9-33(37,10-2)18-15-21(3)24-12-13-25-23-11-14-28-30(5,6)29-27(34-20-35(29)22(4)36)19-32(28,8)26(23)16-17-31(24,25)7/h14,20-21,23-26,37H,9-13,15-19H2,1-8H3
InChI_3D	1S/C33H52N2O2/c1-9-33(37,10-2)18-15-21(3)24-12-13-25-23-11-14-28-30(5,6)29-27(34-20-35(29)22(4)36)19-32(28,8)26(23)16-17-31(24,25)7/h14,20-21,23-26,37H,9-13,15-19H2,1-8H3/t21-,23+,24-,25+,26+,31-,32-/m1/s1
AuxInfo	1/0/N:25,26,27,20,21,22,24,23,28,29,8,11,9,4,30,10,12,31,7,1,32,6,13,16,15,14,2,5,3,17,19,18,33,34,35,36,37/E:(1,2)(5,6)(9,10)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s4;;;s9;s10;s8;s10s13;s9s13;s11;s3s5;s5s7s14;s12s15s16;s6;s17;s17;s18;s19;;;;s25;s26;;s30;s16s27s30;s28s29s31;d1s2;s1s3s6;d6;s33;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;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;s31;s32;s37;/rC:-7.84,-2.5163,0;-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;-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;-1.9228,4.8591,0;-4.741,5.0994,0;-.754,1.9208,0;-2.6874,4.2146,0;-4.0965,4.3348,0;-2.1631,2.0409,0;-2.8076,2.8055,0;-1.5186,1.2763,0;-3.452,3.5702,0;-7.84,-1.5052,0;-6.9636,-3.0247,0;-6.0944,-5.2735,0;-4.2167,2.9257,0;-8.2733,-2.7659,0;-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;-1.6006,4.4768,0;-2.2451,5.2414,0;-1.5405,5.1814,0;-5.1233,4.7771,0;-4.3587,5.4216,0;-5.0633,5.4817,0;-1.0762,2.3031,0;-.3717,2.243,0;-.4317,1.5385,0;-2.3652,3.8323,0;-3.0097,4.597,0;-4.4788,4.0125,0;-3.7142,4.657,0;-1.7808,2.3632,0;-2.5454,1.7187,0;-3.1899,2.4833,0;-2.4253,3.1278,0;-1.9009,.9541,0;-4.1287,2.4335,0;
Duplicates	CHEMBL5188312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188312.sdf