CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192583_p0_t0 (2534982)

Formula C₃₇H₅₉N₅O

MW 589.91

InChIKey YFHVISOIJWHOQL-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.19

logP 7.9481

PSA 73.05

MR 181.33

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.25862

PM7_Total_Energy_ev -6567.83752

PM7_Electronic_Energy_ev -82323.60712

PM7_Dipole_Debye 3.63208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 576.42

PM7_COSMO_Volue_cubic_ang 781.74

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -3.913

PM7_Electronigativity_ev 3.913

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 1.599620664437944

OPENEYE_Name 1-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-3-(2-pyrrolidin-1-ylethyl)urea

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCCN7CCCC7)C)C)(C)C

Canonical_SMILES O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)NCCN1CCCC1

InChI 1/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/f/h38-40H

InChI_3D 1S/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1

AuxInfo 1/1/N:4,30,31,32,33,34,35,8,9,11,12,10,13,14,16,15,17,37,18,19,36,7,1,5,2,20,21,22,23,24,3,6,25,26,27,28,29,42,39,41,38,40,43/E:(3,4)(8,9)(19,20)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;s8;;;s11;;s13;;s10;s15;s8;s9;s5s10;s11;s13;s12;s20s21;s3s22;s7s22s23;s15s21;s14s23s27;s16s17s24;s5;s25;s25;s26;s27;s28;;s36;d3;s1s38;s18s19s36;s6s29;s6s37;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s41;s42;/rC:9.9741,6.4807,0;9.0612,6.0726,0;9.1673,5.0782,0;2.272,10.6063,0;3.1862,10.201,0;1.3615,5.0439,0;8.147,6.4779,0;;1.0015,0,0;2.3718,8.4593,0;5.4046,7.6939,0;6.3187,7.2886,0;6.6369,4.3055,0;5.7227,4.7109,0;3.8944,5.5215,0;2.0642,7.5078,0;2.9802,5.9269,0;-.3065,.9518,0;1.3133,.9518,0;3.3718,8.4608,0;4.5964,7.1049,0;7.445,4.8945,0;6.4248,6.2942,0;3.6823,7.5103,0;8.3591,4.4892,0;7.3389,5.8889,0;4.7025,6.1106,0;5.6166,5.7052,0;2.8742,6.9212,0;3.9943,10.79,0;9.6198,3.2755,0;7.3828,3.0369,0;8.9387,5.1795,0;3.7883,6.5159,0;6.5308,5.2999,0;.4993,2.5426,0;.4977,3.5426,0;10.1457,4.8718,0;10.6444,5.7386,0;.5008,1.5426,0;1.3599,6.0439,0;.4962,4.5426,0;2.2283,4.5452,0;10.0773,6.9699,0;2.219,11.1035,0;1.868,10.3118,0;7.7868,6.8247,0;8.426,6.8929,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.8826,8.5625,0;2.4233,8.9567,0;5.0444,8.0407,0;5.6835,8.1089,0;6.4389,7.7739,0;6.8176,7.2545,0;6.9971,3.9587,0;6.3579,3.8906,0;5.6025,4.2255,0;5.2239,4.745,0;4.2546,5.1748,0;3.6154,5.1066,0;1.8149,7.0744,0;1.6072,7.7105,0;2.86,5.4416,0;2.4814,5.961,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.8607,8.5655,0;5.0535,6.9022,0;7.849,5.189,0;5.9677,6.4969,0;4.0533,7.8454,0;4.2888,10.3859,0;3.6998,11.194,0;4.3984,11.0845,0;9.9666,3.6357,0;9.2731,2.9153,0;9.98,2.9287,0;7.7977,2.7579,0;6.9678,3.3158,0;7.1038,2.6219,0;9.1414,5.6366,0;8.7361,4.7225,0;9.3958,4.9769,0;3.5856,6.0588,0;3.991,6.973,0;3.3312,6.7186,0;6.3281,4.8428,0;6.7335,5.757,0;6.9879,5.0972,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;11.1416,5.7916,0;.9266,6.2933,0;.0628,4.7919,0;

Duplicates CHEMBL5192583_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t0.sdf

Formula	C₃₇H₅₉N₅O
MW	589.91
InChIKey	YFHVISOIJWHOQL-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.19
logP	7.9481
PSA	73.05
MR	181.33
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.25862
PM7_Total_Energy_ev	-6567.83752
PM7_Electronic_Energy_ev	-82323.60712
PM7_Dipole_Debye	3.63208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	576.42
PM7_COSMO_Volue_cubic_ang	781.74
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-3.913
PM7_Electronigativity_ev	3.913
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	1.599620664437944
OPENEYE_Name	1-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCCN7CCCC7)C)C)(C)C
Canonical_SMILES	O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)NCCN1CCCC1
InChI	1/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/f/h38-40H
InChI_3D	1S/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1
AuxInfo	1/1/N:4,30,31,32,33,34,35,8,9,11,12,10,13,14,16,15,17,37,18,19,36,7,1,5,2,20,21,22,23,24,3,6,25,26,27,28,29,42,39,41,38,40,43/E:(3,4)(8,9)(19,20)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;s8;;;s11;;s13;;s10;s15;s8;s9;s5s10;s11;s13;s12;s20s21;s3s22;s7s22s23;s15s21;s14s23s27;s16s17s24;s5;s25;s25;s26;s27;s28;;s36;d3;s1s38;s18s19s36;s6s29;s6s37;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s41;s42;/rC:9.9741,6.4807,0;9.0612,6.0726,0;9.1673,5.0782,0;2.272,10.6063,0;3.1862,10.201,0;1.3615,5.0439,0;8.147,6.4779,0;;1.0015,0,0;2.3718,8.4593,0;5.4046,7.6939,0;6.3187,7.2886,0;6.6369,4.3055,0;5.7227,4.7109,0;3.8944,5.5215,0;2.0642,7.5078,0;2.9802,5.9269,0;-.3065,.9518,0;1.3133,.9518,0;3.3718,8.4608,0;4.5964,7.1049,0;7.445,4.8945,0;6.4248,6.2942,0;3.6823,7.5103,0;8.3591,4.4892,0;7.3389,5.8889,0;4.7025,6.1106,0;5.6166,5.7052,0;2.8742,6.9212,0;3.9943,10.79,0;9.6198,3.2755,0;7.3828,3.0369,0;8.9387,5.1795,0;3.7883,6.5159,0;6.5308,5.2999,0;.4993,2.5426,0;.4977,3.5426,0;10.1457,4.8718,0;10.6444,5.7386,0;.5008,1.5426,0;1.3599,6.0439,0;.4962,4.5426,0;2.2283,4.5452,0;10.0773,6.9699,0;2.219,11.1035,0;1.868,10.3118,0;7.7868,6.8247,0;8.426,6.8929,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.8826,8.5625,0;2.4233,8.9567,0;5.0444,8.0407,0;5.6835,8.1089,0;6.4389,7.7739,0;6.8176,7.2545,0;6.9971,3.9587,0;6.3579,3.8906,0;5.6025,4.2255,0;5.2239,4.745,0;4.2546,5.1748,0;3.6154,5.1066,0;1.8149,7.0744,0;1.6072,7.7105,0;2.86,5.4416,0;2.4814,5.961,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.8607,8.5655,0;5.0535,6.9022,0;7.849,5.189,0;5.9677,6.4969,0;4.0533,7.8454,0;4.2888,10.3859,0;3.6998,11.194,0;4.3984,11.0845,0;9.9666,3.6357,0;9.2731,2.9153,0;9.98,2.9287,0;7.7977,2.7579,0;6.9678,3.3158,0;7.1038,2.6219,0;9.1414,5.6366,0;8.7361,4.7225,0;9.3958,4.9769,0;3.5856,6.0588,0;3.991,6.973,0;3.3312,6.7186,0;6.3281,4.8428,0;6.7335,5.757,0;6.9879,5.0972,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;11.1416,5.7916,0;.9266,6.2933,0;.0628,4.7919,0;
Duplicates	CHEMBL5192583_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p0_t0.sdf