CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183916 (98661)

Formula C₂₃H₃₄N₂O₄

MW 402.53

InChIKey OFTBMAPJHKDDJV-ZYBQDSMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.5989

PSA 95.5

MR 114.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.09797

PM7_Total_Energy_ev -4839.62159

PM7_Electronic_Energy_ev -45209.08228

PM7_Dipole_Debye 3.14009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 393.65

PM7_COSMO_Volue_cubic_ang 505.36

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 9.57

PM7_Global_Hardness_ev 4.785

PM7_Global_Softness_ev 0.2089864158829676

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.19625

PM7_Electrophilicity_ev 2.4276280041797285

OPENEYE_Name 2-[[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-9~{a},11~{a}-dimethyl-7-oxo-1,2,3,3~{a},3~{b},4,5,5~{a},6,9~{b},10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methyl-propanoic acid

SMILES C1=CC2(C3CCC4(C(CCC4C3CCC2NC1=O)C(=O)NC(C(=O)O)(C)C)C)C

Canonical_SMILES O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)NC(C(=O)O)(C)C)C)C

InChI 1/C23H34N2O4/c1-21(2,20(28)29)25-19(27)16-7-6-14-13-5-8-17-23(4,12-10-18(26)24-17)15(13)9-11-22(14,16)3/h10,12-17H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/f/h24-25,28H

InChI_3D 1S/C23H34N2O4/c1-21(2,20(28)29)25-19(27)16-7-6-14-13-5-8-17-23(4,12-10-18(26)24-17)15(13)9-11-22(14,16)3/h10,12-17H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-,16+,17+,22-,23+/m0/s1

AuxInfo 1/1/N:21,22,20,19,8,7,6,10,9,1,11,2,13,15,14,12,16,3,4,5,23,18,17,24,25,26,27,28,29/E:(1,2)(28,29)/F:21,22,20,19,8,7,6,10,9,1,11,2,13,15,14,12,16,3,4,5,23,18,17,24,25,26,27,29,28/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;s8;s9;s4s6;s8;s9s13;s7s13;s10;s2s14s16;s11s12s15;s17;s18;;;s5s21s22;s3s16;s4s23;d3;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s29;/rC:0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;7.2944,6.8363,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;7.415,5.4273,0;5.8853,6.7157,0;6.6501,6.0715,0;.8679,-.4977,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;8.2788,6.6608,0;6.9541,7.7767,0;-.4337,1.2543,0;.8679,2.0135,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.7371,5.8097,0;7.0928,5.0448,0;7.7974,5.1051,0;5.5632,6.3333,0;6.2074,7.0982,0;5.5029,7.0379,0;.8677,-.9977,0;5.5137,5.3944,0;7.2763,8.1591,0;

Duplicates ChEBI183916

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183916.sdf

Formula	C₂₃H₃₄N₂O₄
MW	402.53
InChIKey	OFTBMAPJHKDDJV-ZYBQDSMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.5989
PSA	95.5
MR	114.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.09797
PM7_Total_Energy_ev	-4839.62159
PM7_Electronic_Energy_ev	-45209.08228
PM7_Dipole_Debye	3.14009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	393.65
PM7_COSMO_Volue_cubic_ang	505.36
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	9.57
PM7_Global_Hardness_ev	4.785
PM7_Global_Softness_ev	0.2089864158829676
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.19625
PM7_Electrophilicity_ev	2.4276280041797285
OPENEYE_Name	2-[[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-9~{a},11~{a}-dimethyl-7-oxo-1,2,3,3~{a},3~{b},4,5,5~{a},6,9~{b},10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methyl-propanoic acid
SMILES	C1=CC2(C3CCC4(C(CCC4C3CCC2NC1=O)C(=O)NC(C(=O)O)(C)C)C)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)NC(C(=O)O)(C)C)C)C
InChI	1/C23H34N2O4/c1-21(2,20(28)29)25-19(27)16-7-6-14-13-5-8-17-23(4,12-10-18(26)24-17)15(13)9-11-22(14,16)3/h10,12-17H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/f/h24-25,28H
InChI_3D	1S/C23H34N2O4/c1-21(2,20(28)29)25-19(27)16-7-6-14-13-5-8-17-23(4,12-10-18(26)24-17)15(13)9-11-22(14,16)3/h10,12-17H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-,16+,17+,22-,23+/m0/s1
AuxInfo	1/1/N:21,22,20,19,8,7,6,10,9,1,11,2,13,15,14,12,16,3,4,5,23,18,17,24,25,26,27,28,29/E:(1,2)(28,29)/F:21,22,20,19,8,7,6,10,9,1,11,2,13,15,14,12,16,3,4,5,23,18,17,24,25,26,27,29,28/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;s8;s9;s4s6;s8;s9s13;s7s13;s10;s2s14s16;s11s12s15;s17;s18;;;s5s21s22;s3s16;s4s23;d3;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s29;/rC:0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;7.2944,6.8363,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;7.415,5.4273,0;5.8853,6.7157,0;6.6501,6.0715,0;.8679,-.4977,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;8.2788,6.6608,0;6.9541,7.7767,0;-.4337,1.2543,0;.8679,2.0135,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.7371,5.8097,0;7.0928,5.0448,0;7.7974,5.1051,0;5.5632,6.3333,0;6.2074,7.0982,0;5.5029,7.0379,0;.8677,-.9977,0;5.5137,5.3944,0;7.2763,8.1591,0;
Duplicates	ChEBI183916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183916.sdf