CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192687 (106258)

Formula C₂₇H₃₉N₃O₂

MW 437.62

InChIKey KISDGNGREAJPQR-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.2458

PSA 68.36

MR 142.377

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.86938

PM7_Total_Energy_ev -4991.33112

PM7_Electronic_Energy_ev -50684.83939

PM7_Dipole_Debye 7.52694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.975

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 458.43

PM7_COSMO_Volue_cubic_ang 581

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 7.975

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.0895

PM7_Electronigativity_ev 4.0895

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.1521052953287865

OPENEYE_Name (10~{S},13~{S})-5-[(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl]-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-11-one

SMILES c1cc2c3c(c[nH]c3c1C(C=C)(C)CCC=C(C)C)CC(NC(=O)C(N2C)C(C)C)CO

Canonical_SMILES OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)[C@](CCC=C(C)C)(C=C)C)C

InChI 1/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1

AuxInfo 1/1/N:10,17,18,19,20,21,22,11,23,12,1,2,25,14,3,24,13,26,5,16,6,8,4,7,15,9,27,28,29,30,32,31/E:(2,3)(4,5)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s4d6;s2d4;;;d10;;d12;s5;s9;s14;s13;s13;;;;;s12;s16;s23;s15s19s20;s6s11s21s25;s3s7;s9s16;s8s15s22;d9;s24;s1;s2;s3;s10;s10;s11;s12;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s32;/rC:;-.5,.866,0;2.5827,2.0685,0;1,1.7321,0;1.6691,2.4752,0;1,0,0;1.5,.866,0;0,1.7321,0;-.7727,4.001,0;3,-1.7321,0;2,-1.7321,0;-1.0981,-2.366,0;-1.9641,-1.866,0;1.704,3.4746,0;-1.1473,3.0739,0;1.0884,4.2626,0;-1.9641,-.866,0;-2.8301,-2.366,0;-3.1385,3.3864,0;-3.2945,4.792,0;2.366,-.366,0;-1.6263,1.5071,0;-.2321,-1.866,0;.946,6.0068,0;.634,-1.366,0;-2.5137,4.1672,0;1.5,-.866,0;2.4781,1.0739,0;.1102,4.4705,0;-.8383,2.1228,0;-1.5159,4.6702,0;.8646,7.0035,0;-.25,-.433,0;-1,.866,0;3.0157,2.3185,0;3.25,-2.1651,0;3.25,-1.299,0;1.75,-2.1651,0;-1.0981,-2.866,0;1.9932,3.8825,0;2.1777,3.3146,0;-1.5586,2.7895,0;1.5541,4.4445,0;-2.4641,-.866,0;-1.4641,-.866,0;-1.9641,-.366,0;-3.0801,-1.933,0;-2.5801,-2.799,0;-3.2631,-2.616,0;-2.7481,3.074,0;-3.4509,2.996,0;-3.5289,3.6988,0;-3.6069,4.4016,0;-3.6849,5.1044,0;-2.9821,5.1824,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;-1.9342,1.9011,0;-1.3185,1.1131,0;-2.0203,1.1993,0;-.4821,-1.433,0;.0179,-2.299,0;.4477,5.9661,0;1.4443,6.0475,0;.384,-.933,0;.884,-1.799,0;-2.2013,4.5576,0;2.8497,.7394,0;.0406,4.9656,0;.4127,7.2174,0;

Duplicates ChEBI192687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192687.sdf

Formula	C₂₇H₃₉N₃O₂
MW	437.62
InChIKey	KISDGNGREAJPQR-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.2458
PSA	68.36
MR	142.377
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.86938
PM7_Total_Energy_ev	-4991.33112
PM7_Electronic_Energy_ev	-50684.83939
PM7_Dipole_Debye	7.52694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.975
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	458.43
PM7_COSMO_Volue_cubic_ang	581
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	7.975
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.0895
PM7_Electronigativity_ev	4.0895
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.1521052953287865
OPENEYE_Name	(10~{S},13~{S})-5-[(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl]-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES	c1cc2c3c(c[nH]c3c1C(C=C)(C)CCC=C(C)C)CC(NC(=O)C(N2C)C(C)C)CO
Canonical_SMILES	OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)[C@](CCC=C(C)C)(C=C)C)C
InChI	1/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1
AuxInfo	1/1/N:10,17,18,19,20,21,22,11,23,12,1,2,25,14,3,24,13,26,5,16,6,8,4,7,15,9,27,28,29,30,32,31/E:(2,3)(4,5)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s4d6;s2d4;;;d10;;d12;s5;s9;s14;s13;s13;;;;;s12;s16;s23;s15s19s20;s6s11s21s25;s3s7;s9s16;s8s15s22;d9;s24;s1;s2;s3;s10;s10;s11;s12;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s32;/rC:;-.5,.866,0;2.5827,2.0685,0;1,1.7321,0;1.6691,2.4752,0;1,0,0;1.5,.866,0;0,1.7321,0;-.7727,4.001,0;3,-1.7321,0;2,-1.7321,0;-1.0981,-2.366,0;-1.9641,-1.866,0;1.704,3.4746,0;-1.1473,3.0739,0;1.0884,4.2626,0;-1.9641,-.866,0;-2.8301,-2.366,0;-3.1385,3.3864,0;-3.2945,4.792,0;2.366,-.366,0;-1.6263,1.5071,0;-.2321,-1.866,0;.946,6.0068,0;.634,-1.366,0;-2.5137,4.1672,0;1.5,-.866,0;2.4781,1.0739,0;.1102,4.4705,0;-.8383,2.1228,0;-1.5159,4.6702,0;.8646,7.0035,0;-.25,-.433,0;-1,.866,0;3.0157,2.3185,0;3.25,-2.1651,0;3.25,-1.299,0;1.75,-2.1651,0;-1.0981,-2.866,0;1.9932,3.8825,0;2.1777,3.3146,0;-1.5586,2.7895,0;1.5541,4.4445,0;-2.4641,-.866,0;-1.4641,-.866,0;-1.9641,-.366,0;-3.0801,-1.933,0;-2.5801,-2.799,0;-3.2631,-2.616,0;-2.7481,3.074,0;-3.4509,2.996,0;-3.5289,3.6988,0;-3.6069,4.4016,0;-3.6849,5.1044,0;-2.9821,5.1824,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;-1.9342,1.9011,0;-1.3185,1.1131,0;-2.0203,1.1993,0;-.4821,-1.433,0;.0179,-2.299,0;.4477,5.9661,0;1.4443,6.0475,0;.384,-.933,0;.884,-1.799,0;-2.2013,4.5576,0;2.8497,.7394,0;.0406,4.9656,0;.4127,7.2174,0;
Duplicates	ChEBI192687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192687.sdf