CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182668_t1 (97682)

Formula C₂₆H₂₉N₃O₃

MW 431.53

InChIKey UVUMCBWIWYGSGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.615

PSA 80.14

MR 128.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.92665

PM7_Total_Energy_ev -5028.4731

PM7_Electronic_Energy_ev -47240.31652

PM7_Dipole_Debye 2.22616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.937

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 431.36

PM7_COSMO_Volue_cubic_ang 524.18

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 7.937

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 2.3786811015698377

OPENEYE_Name 3-[[7-(1,1-dimethylallyl)-2,2-dimethyl-8~{H}-pyrano[3,2-f]indol-6-yl]methyl]-1-hydroxy-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrazin-4-one

SMILES c1c2c(c([nH]c2cc3c1C=CC(O3)(C)C)C(C=C)(C)C)Cc4c(=O)n5c(c(n4)O)CCC5

Canonical_SMILES C=CC(c1[nH]c2c(c1Cc1nc(O)c3n(c1=O)CCC3)cc1c(c2)OC(C=C1)(C)C)(C)C

InChI 1/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12,14,27,30H,1,7-8,11,13H2,2-5H3

InChI_3D 1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12,14,27,30H,1,7-8,11,13H2,2-5H3

AuxInfo 1/0/N:15,23,24,21,22,16,17,11,9,10,18,1,25,2,4,3,5,6,19,12,7,8,13,14,26,20,27,28,29,30,31,32/E:(2,3)(4,5)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d2s3;s2d4;d5;s4;d9;;s11;d12;;;d15;s11;s17;s14;s10;s20;s20;;;s5s19;s8s16s23s24;s6s8;s13d19;s12s14s18;s13;d14;s7s20;s1;s2;s9;s10;s11;s11;s15;s15;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s30;/rC:2.6012,.5067,0;2.6037,-1.5046,0;3.4726,-.0003,0;1.7357,0,0;4.4313,.3108,0;3.4722,-1.0081,0;1.7371,-1.0057,0;5.0234,-.5047,0;.8679,.5078,0;;5.789,5.1194,0;5.6804,4.1181,0;6.3441,3.3702,0;4.3752,2.9583,0;8.2737,.3603,0;7.7734,-.5056,0;4.8702,5.532,0;4.1941,4.7858,0;5.05,2.2127,0;0,-1.0057,0;-.3402,-1.946,0;-1.7237,-.7034,0;6.7731,-1.5053,0;6.7737,.4947,0;4.7406,1.2617,0;6.7734,-.5053,0;4.4307,-1.3199,0;6.0345,2.4186,0;4.6946,3.9119,0;7.3231,3.5743,0;3.3963,2.7536,0;.8679,-1.5035,0;2.6005,1.0067,0;2.6029,-2.0046,0;.8679,1.0078,0;-.4337,.2487,0;5.9451,5.5944,0;6.2777,5.0138,0;8.7737,.3601,0;8.0238,.7934,0;8.0233,-.9387,0;4.4667,5.8272,0;5.1216,5.9642,0;3.7886,4.4932,0;3.8607,5.1584,0;.1299,-2.1162,0;-.8104,-1.7759,0;-.5104,-2.4162,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;6.2731,-1.5051,0;7.2731,-1.5054,0;6.7729,-2.0053,0;7.2737,.4946,0;6.7739,.9947,0;6.2737,.4949,0;4.2652,1.4164,0;5.2161,1.1071,0;4.585,-1.7955,0;7.4794,4.0493,0;

Duplicates ChEBI182668_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t1.sdf

Formula	C₂₆H₂₉N₃O₃
MW	431.53
InChIKey	UVUMCBWIWYGSGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.615
PSA	80.14
MR	128.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.92665
PM7_Total_Energy_ev	-5028.4731
PM7_Electronic_Energy_ev	-47240.31652
PM7_Dipole_Debye	2.22616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.937
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	431.36
PM7_COSMO_Volue_cubic_ang	524.18
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	7.937
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	2.3786811015698377
OPENEYE_Name	3-[[7-(1,1-dimethylallyl)-2,2-dimethyl-8~{H}-pyrano[3,2-f]indol-6-yl]methyl]-1-hydroxy-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrazin-4-one
SMILES	c1c2c(c([nH]c2cc3c1C=CC(O3)(C)C)C(C=C)(C)C)Cc4c(=O)n5c(c(n4)O)CCC5
Canonical_SMILES	C=CC(c1[nH]c2c(c1Cc1nc(O)c3n(c1=O)CCC3)cc1c(c2)OC(C=C1)(C)C)(C)C
InChI	1/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12,14,27,30H,1,7-8,11,13H2,2-5H3
InChI_3D	1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12,14,27,30H,1,7-8,11,13H2,2-5H3
AuxInfo	1/0/N:15,23,24,21,22,16,17,11,9,10,18,1,25,2,4,3,5,6,19,12,7,8,13,14,26,20,27,28,29,30,31,32/E:(2,3)(4,5)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d2s3;s2d4;d5;s4;d9;;s11;d12;;;d15;s11;s17;s14;s10;s20;s20;;;s5s19;s8s16s23s24;s6s8;s13d19;s12s14s18;s13;d14;s7s20;s1;s2;s9;s10;s11;s11;s15;s15;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s30;/rC:2.6012,.5067,0;2.6037,-1.5046,0;3.4726,-.0003,0;1.7357,0,0;4.4313,.3108,0;3.4722,-1.0081,0;1.7371,-1.0057,0;5.0234,-.5047,0;.8679,.5078,0;;5.789,5.1194,0;5.6804,4.1181,0;6.3441,3.3702,0;4.3752,2.9583,0;8.2737,.3603,0;7.7734,-.5056,0;4.8702,5.532,0;4.1941,4.7858,0;5.05,2.2127,0;0,-1.0057,0;-.3402,-1.946,0;-1.7237,-.7034,0;6.7731,-1.5053,0;6.7737,.4947,0;4.7406,1.2617,0;6.7734,-.5053,0;4.4307,-1.3199,0;6.0345,2.4186,0;4.6946,3.9119,0;7.3231,3.5743,0;3.3963,2.7536,0;.8679,-1.5035,0;2.6005,1.0067,0;2.6029,-2.0046,0;.8679,1.0078,0;-.4337,.2487,0;5.9451,5.5944,0;6.2777,5.0138,0;8.7737,.3601,0;8.0238,.7934,0;8.0233,-.9387,0;4.4667,5.8272,0;5.1216,5.9642,0;3.7886,4.4932,0;3.8607,5.1584,0;.1299,-2.1162,0;-.8104,-1.7759,0;-.5104,-2.4162,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;6.2731,-1.5051,0;7.2731,-1.5054,0;6.7729,-2.0053,0;7.2737,.4946,0;6.7739,.9947,0;6.2737,.4949,0;4.2652,1.4164,0;5.2161,1.1071,0;4.585,-1.7955,0;7.4794,4.0493,0;
Duplicates	ChEBI182668_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t1.sdf