CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187016 (2528895)

Formula C₃₁H₃₉N₃O₄

MW 517.67

InChIKey KAOLQSWRDPEPEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.05

logP 6.3387

PSA 85.53

MR 147.227

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.95763

PM7_Total_Energy_ev -6071.88942

PM7_Electronic_Energy_ev -62049.96549

PM7_Dipole_Debye 4.61342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 532.19

PM7_COSMO_Volue_cubic_ang 649.01

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 2.8904712486308872

OPENEYE_Name methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

SMILES c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5nc(no5)C6CC6)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=Cc1cccc(c1)N(C(=O)C1CCCCC1)C[C@]12CC[C@](CC1)(CC2)c1onc(n1)C1CC1

InChI 1/C31H39N3O4/c1-37-26(35)13-10-22-6-5-9-25(20-22)34(28(36)24-7-3-2-4-8-24)21-30-14-17-31(18-15-30,19-16-30)29-32-27(33-38-29)23-11-12-23/h5-6,9-10,13,20,23-24H,2-4,7-8,11-12,14-19,21H2,1H3

InChI_3D 1S/C31H39N3O4/c1-37-26(35)13-10-22-6-5-9-25(20-22)34(28(36)24-7-3-2-4-8-24)21-30-14-17-31(18-15-30,19-16-30)29-32-27(33-38-29)23-11-12-23/h5-6,9-10,13,20,23-24H,2-4,7-8,11-12,14-19,21H2,1H3/b13-10+/t30-,31+

AuxInfo 1/0/N:30,13,14,15,1,2,18,19,3,9,16,17,10,23,24,25,20,21,22,4,31,5,26,27,6,11,7,12,8,29,28,32,33,34,35,36,38,37/E:(3,4)(7,8)(11,12)(14,15,16)(17,18,19)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;w9;s10;;;s13;s13;;s16;s14;s15;;;;s20;s21;s22;s7s16s17;s12s18s19;s8s20s21s22;s23s24s25;;s29;s7d8;d7;s6s12s31;d11;d12;s8s33;s11s30;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s30;s30;s31;s31;/rC:-6.506,5.3823,0;-7.4581,5.6882,0;-6.2966,4.3991,0;-7.9935,4.0377,0;-8.2029,5.0209,0;-7.0393,3.7219,0;;-1.308,.9518,0;-9.1536,5.3309,0;-9.3605,6.3092,0;-10.3113,6.6192,0;-7.5738,2.0744,0;-8.1559,-1.4108,0;-8.6869,-.5635,0;-7.1563,-1.3804,0;-.1095,-1.5301,0;.8604,-1.7735,0;-8.2136,.3233,0;-6.683,-.4936,0;-2.654,2.1792,0;-3.2935,.3229,0;-2.546,2.6267,0;-3.98,2.6391,0;-4.6281,.7559,0;-3.8806,3.0597,0;.5868,-.8097,0;-7.2093,.3628,0;-2.2592,1.2604,0;-4.9286,2.1266,0;-9.7743,8.266,0;-5.8798,2.4352,0;-1.0015,0,0;.3118,.9518,0;-6.831,2.7438,0;-11.0551,5.9509,0;-8.525,2.383,0;-.5007,1.5426,0;-10.5182,7.5976,0;-6.135,5.7175,0;-7.5622,6.1772,0;-5.8205,4.2462,0;-8.3659,3.7041,0;-9.5255,4.9967,0;-8.9886,6.6434,0;-8.0531,-1.9002,0;-8.6196,-1.5979,0;-9.0584,-.8982,0;-9.0808,-.2554,0;-6.6812,-1.5361,0;-7.2276,-1.8753,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;-8.6892,.4776,0;-8.1452,.8186,0;-6.3096,-.1611,0;-6.2901,-.8028,0;-2.6104,2.6773,0;-2.1603,2.2585,0;-2.8988,.016,0;-3.5277,-.1189,0;-2.4762,3.1217,0;-2.0463,2.6433,0;-4.3181,3.0075,0;-3.7055,3.0571,0;-4.6965,.2606,0;-5.1277,.7363,0;-4.2736,3.3689,0;-3.6452,3.5008,0;1.0366,-.5914,0;-6.745,.5484,0;-10.1085,8.6379,0;-9.4401,7.894,0;-9.4024,8.6001,0;-6.0341,1.9596,0;-5.7255,2.9108,0;

Duplicates CHEMBL5187016

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187016.sdf

Formula	C₃₁H₃₉N₃O₄
MW	517.67
InChIKey	KAOLQSWRDPEPEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.05
logP	6.3387
PSA	85.53
MR	147.227
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.95763
PM7_Total_Energy_ev	-6071.88942
PM7_Electronic_Energy_ev	-62049.96549
PM7_Dipole_Debye	4.61342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	532.19
PM7_COSMO_Volue_cubic_ang	649.01
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	2.8904712486308872
OPENEYE_Name	methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
SMILES	c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5nc(no5)C6CC6)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=Cc1cccc(c1)N(C(=O)C1CCCCC1)C[C@]12CC[C@](CC1)(CC2)c1onc(n1)C1CC1
InChI	1/C31H39N3O4/c1-37-26(35)13-10-22-6-5-9-25(20-22)34(28(36)24-7-3-2-4-8-24)21-30-14-17-31(18-15-30,19-16-30)29-32-27(33-38-29)23-11-12-23/h5-6,9-10,13,20,23-24H,2-4,7-8,11-12,14-19,21H2,1H3
InChI_3D	1S/C31H39N3O4/c1-37-26(35)13-10-22-6-5-9-25(20-22)34(28(36)24-7-3-2-4-8-24)21-30-14-17-31(18-15-30,19-16-30)29-32-27(33-38-29)23-11-12-23/h5-6,9-10,13,20,23-24H,2-4,7-8,11-12,14-19,21H2,1H3/b13-10+/t30-,31+
AuxInfo	1/0/N:30,13,14,15,1,2,18,19,3,9,16,17,10,23,24,25,20,21,22,4,31,5,26,27,6,11,7,12,8,29,28,32,33,34,35,36,38,37/E:(3,4)(7,8)(11,12)(14,15,16)(17,18,19)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;w9;s10;;;s13;s13;;s16;s14;s15;;;;s20;s21;s22;s7s16s17;s12s18s19;s8s20s21s22;s23s24s25;;s29;s7d8;d7;s6s12s31;d11;d12;s8s33;s11s30;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s30;s30;s31;s31;/rC:-6.506,5.3823,0;-7.4581,5.6882,0;-6.2966,4.3991,0;-7.9935,4.0377,0;-8.2029,5.0209,0;-7.0393,3.7219,0;;-1.308,.9518,0;-9.1536,5.3309,0;-9.3605,6.3092,0;-10.3113,6.6192,0;-7.5738,2.0744,0;-8.1559,-1.4108,0;-8.6869,-.5635,0;-7.1563,-1.3804,0;-.1095,-1.5301,0;.8604,-1.7735,0;-8.2136,.3233,0;-6.683,-.4936,0;-2.654,2.1792,0;-3.2935,.3229,0;-2.546,2.6267,0;-3.98,2.6391,0;-4.6281,.7559,0;-3.8806,3.0597,0;.5868,-.8097,0;-7.2093,.3628,0;-2.2592,1.2604,0;-4.9286,2.1266,0;-9.7743,8.266,0;-5.8798,2.4352,0;-1.0015,0,0;.3118,.9518,0;-6.831,2.7438,0;-11.0551,5.9509,0;-8.525,2.383,0;-.5007,1.5426,0;-10.5182,7.5976,0;-6.135,5.7175,0;-7.5622,6.1772,0;-5.8205,4.2462,0;-8.3659,3.7041,0;-9.5255,4.9967,0;-8.9886,6.6434,0;-8.0531,-1.9002,0;-8.6196,-1.5979,0;-9.0584,-.8982,0;-9.0808,-.2554,0;-6.6812,-1.5361,0;-7.2276,-1.8753,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;-8.6892,.4776,0;-8.1452,.8186,0;-6.3096,-.1611,0;-6.2901,-.8028,0;-2.6104,2.6773,0;-2.1603,2.2585,0;-2.8988,.016,0;-3.5277,-.1189,0;-2.4762,3.1217,0;-2.0463,2.6433,0;-4.3181,3.0075,0;-3.7055,3.0571,0;-4.6965,.2606,0;-5.1277,.7363,0;-4.2736,3.3689,0;-3.6452,3.5008,0;1.0366,-.5914,0;-6.745,.5484,0;-10.1085,8.6379,0;-9.4401,7.894,0;-9.4024,8.6001,0;-6.0341,1.9596,0;-5.7255,2.9108,0;
Duplicates	CHEMBL5187016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187016.sdf