CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2921 (913)

Formula C₂₅H₃₃NO

MW 363.54

InChIKey JHMLNOXMSHURLQ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 6.7982

PSA 32.86

MR 120.377

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.45397

PM7_Total_Energy_ev -3997.87355

PM7_Electronic_Energy_ev -37755.13152

PM7_Dipole_Debye 5.11818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 381.48

PM7_COSMO_Volue_cubic_ang 518.67

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.393958519068846

OPENEYE_Name 2-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c(c([nH]2)C)CC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCc1c(C)[nH]c2c(c1=O)cccc2)/CC/C=C(/CCC=C(C)C)C

InChI 1/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+

AuxInfo 1/1/N:18,19,20,17,16,1,2,22,23,11,25,12,24,3,4,10,21,14,15,13,9,8,5,6,7,26,27/E:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;;;w10;d11;w12;s9;s13;s14;s14;s15;s8s10;s11;s12;s13s23;s15s22;s6s9;d7;s1;s2;s3;s4;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.8543,-1.3956,0;9.324,-.4151,0;8.4383,-3.9102,0;5.8487,-2.3956,0;8.4608,.0897,0;9.3071,-3.4151,0;4.3535,1.4968,0;4.9799,-2.8908,0;7.592,-.4054,0;8.4664,1.0897,0;10.1703,-3.9199,0;4.9911,-.8908,0;9.3184,-1.4151,0;7.5751,-3.4053,0;6.7119,-2.9005,0;9.3127,-2.4151,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.2887,-1.1481,0;9.7584,-.1675,0;8.4355,-4.4102,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.7323,-2.4564,0;5.2274,-3.3252,0;4.5455,-3.1383,0;7.8395,-.8398,0;7.3444,.029,0;7.1575,-.6529,0;7.9664,1.0925,0;8.9664,1.0869,0;8.4692,1.5897,0;9.9179,-4.3515,0;10.4228,-3.4883,0;10.6019,-4.1723,0;5.2435,-.4592,0;4.7387,-1.3224,0;8.8184,-1.4123,0;9.8184,-1.4179,0;7.8275,-2.9737,0;7.3227,-3.8369,0;6.4595,-3.3321,0;6.9643,-2.4689,0;9.8127,-2.4179,0;8.8128,-2.4123,0;2.614,2.0125,0;

Duplicates ChEBI2921

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2921.sdf

Formula	C₂₅H₃₃NO
MW	363.54
InChIKey	JHMLNOXMSHURLQ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	6.7982
PSA	32.86
MR	120.377
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.45397
PM7_Total_Energy_ev	-3997.87355
PM7_Electronic_Energy_ev	-37755.13152
PM7_Dipole_Debye	5.11818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	381.48
PM7_COSMO_Volue_cubic_ang	518.67
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.393958519068846
OPENEYE_Name	2-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c([nH]2)C)CC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCc1c(C)[nH]c2c(c1=O)cccc2)/CC/C=C(/CCC=C(C)C)C
InChI	1/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+
AuxInfo	1/1/N:18,19,20,17,16,1,2,22,23,11,25,12,24,3,4,10,21,14,15,13,9,8,5,6,7,26,27/E:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;;;w10;d11;w12;s9;s13;s14;s14;s15;s8s10;s11;s12;s13s23;s15s22;s6s9;d7;s1;s2;s3;s4;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.8543,-1.3956,0;9.324,-.4151,0;8.4383,-3.9102,0;5.8487,-2.3956,0;8.4608,.0897,0;9.3071,-3.4151,0;4.3535,1.4968,0;4.9799,-2.8908,0;7.592,-.4054,0;8.4664,1.0897,0;10.1703,-3.9199,0;4.9911,-.8908,0;9.3184,-1.4151,0;7.5751,-3.4053,0;6.7119,-2.9005,0;9.3127,-2.4151,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.2887,-1.1481,0;9.7584,-.1675,0;8.4355,-4.4102,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.7323,-2.4564,0;5.2274,-3.3252,0;4.5455,-3.1383,0;7.8395,-.8398,0;7.3444,.029,0;7.1575,-.6529,0;7.9664,1.0925,0;8.9664,1.0869,0;8.4692,1.5897,0;9.9179,-4.3515,0;10.4228,-3.4883,0;10.6019,-4.1723,0;5.2435,-.4592,0;4.7387,-1.3224,0;8.8184,-1.4123,0;9.8184,-1.4179,0;7.8275,-2.9737,0;7.3227,-3.8369,0;6.4595,-3.3321,0;6.9643,-2.4689,0;9.8127,-2.4179,0;8.8128,-2.4123,0;2.614,2.0125,0;
Duplicates	ChEBI2921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2921.sdf