CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190075 (104173)

Formula C₂₃H₃₆N₂O₃

MW 388.55

InChIKey MFUJYZCMHDCXGQ-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.5066

PSA 78.43

MR 114.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.08971

PM7_Total_Energy_ev -4571.04329

PM7_Electronic_Energy_ev -43530.60308

PM7_Dipole_Debye 4.86285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 389

PM7_COSMO_Volue_cubic_ang 500.97

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 2.3504431473937113

OPENEYE_Name (1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-~{N}-(2-hydroxy-1,1-dimethyl-ethyl)-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-carboxamide

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

Canonical_SMILES OCC(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C

InChI 1/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

AuxInfo 1/1/N:20,21,19,18,7,6,5,9,8,1,10,2,22,12,14,13,11,15,3,4,23,17,16,24,25,28,26,27/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s7;s8;s4s5;s7;s8s12;s6s12;s9;s2s13s15;s10s11s14;s16;s17;;;;s20s21s22;s3s15;s4s23;d3;d4;s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s28;/rC:0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;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;8.6191,5.7205,0;7.21,5.5999,0;8.7397,4.3114,0;7.9748,4.9556,0;.8679,-.4977,0;7.3306,4.1908,0;-.8653,-.5013,0;6.0059,5.3067,0;9.5045,3.6672,0;-.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;9.0015,5.3983,0;8.9412,6.1029,0;8.2367,6.0426,0;7.5321,5.9823,0;6.8879,5.2175,0;6.8276,5.922,0;9.0618,4.6938,0;8.4175,3.929,0;.8677,-.9977,0;7.5007,3.7206,0;9.9747,3.8373,0;

Duplicates ChEBI190075

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190075.sdf

Formula	C₂₃H₃₆N₂O₃
MW	388.55
InChIKey	MFUJYZCMHDCXGQ-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.5066
PSA	78.43
MR	114.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.08971
PM7_Total_Energy_ev	-4571.04329
PM7_Electronic_Energy_ev	-43530.60308
PM7_Dipole_Debye	4.86285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	389
PM7_COSMO_Volue_cubic_ang	500.97
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	2.3504431473937113
OPENEYE_Name	(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-~{N}-(2-hydroxy-1,1-dimethyl-ethyl)-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-carboxamide
SMILES	C1=CC2(C3CCC4(C(CCC4C3CCC2NC1=O)C(=O)NC(C)(C)CO)C)C
Canonical_SMILES	OCC(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C
InChI	1/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
AuxInfo	1/1/N:20,21,19,18,7,6,5,9,8,1,10,2,22,12,14,13,11,15,3,4,23,17,16,24,25,28,26,27/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s7;s8;s4s5;s7;s8s12;s6s12;s9;s2s13s15;s10s11s14;s16;s17;;;;s20s21s22;s3s15;s4s23;d3;d4;s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s28;/rC:0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;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;8.6191,5.7205,0;7.21,5.5999,0;8.7397,4.3114,0;7.9748,4.9556,0;.8679,-.4977,0;7.3306,4.1908,0;-.8653,-.5013,0;6.0059,5.3067,0;9.5045,3.6672,0;-.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;9.0015,5.3983,0;8.9412,6.1029,0;8.2367,6.0426,0;7.5321,5.9823,0;6.8879,5.2175,0;6.8276,5.922,0;9.0618,4.6938,0;8.4175,3.929,0;.8677,-.9977,0;7.5007,3.7206,0;9.9747,3.8373,0;
Duplicates	ChEBI190075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190075.sdf