CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180610 (96409)

Formula C₂₁H₃₃N₃O₃

MW 375.51

InChIKey AFVACNVFXZVAEU-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.4399

PSA 54.04

MR 114.861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.17675

PM7_Total_Energy_ev -4469.05176

PM7_Electronic_Energy_ev -38018.33377

PM7_Dipole_Debye 1.59881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.987

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 431.28

PM7_COSMO_Volue_cubic_ang 484.94

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 7.987

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -3.839

PM7_Electronigativity_ev 3.839

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 1.7765092815814851

OPENEYE_Name [(2~{S},4~{a}~{S},9~{R},9~{a}~{S})-2,4~{a},9-trimethyl-4,9~{a}-dihydro-3~{H}-oxazino[6,5-b]indol-6-yl] ~{N}-heptylcarbamate

SMILES c1cc(cc2c1N(C3C2(CCN(O3)C)C)C)OC(=O)NCCCCCCC

Canonical_SMILES CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C

InChI 1/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21-/m0/s1

AuxInfo 1/1/N:13,12,15,14,16,17,18,19,20,2,1,8,21,9,3,6,4,5,10,7,11,24,23,22,25,27,26/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s13;s16;s17;s18;s19;s20;s5s10s14;s9s15;s7s21;d7;s10s23;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:.6786,.7423,0;;1.2916,-1.175,0;1.9631,-.4291,0;1.6566,.5296,0;.3065,-.9587,0;-1.3438,-1.4845,0;3.631,-1.1862,0;4.6229,-.9863,0;3.2835,.528,0;2.9631,-.4326,0;2.2422,-2.0272,0;-8.8558,-.7293,0;2.4652,2.122,0;5.9234,.1734,0;-7.8788,-.9428,0;-6.9019,-1.1563,0;-5.925,-1.3698,0;-4.948,-1.5833,0;-3.9711,-1.7968,0;-2.9941,-2.0103,0;2.4666,1.122,0;4.9434,-.0258,0;-2.0172,-2.2238,0;-1.6474,-.5317,0;4.2719,.7349,0;-.3669,-1.698,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.3883,1.0169,0;2.6979,-2.2332,0;1.7866,-1.8213,0;2.0363,-2.4828,0;-8.749,-.2409,0;-8.9625,-1.2178,0;-9.3443,-.6226,0;1.9652,2.1213,0;2.9652,2.1227,0;2.4645,2.622,0;5.8237,.6634,0;6.023,-.3166,0;6.4133,.273,0;-7.9856,-1.4313,0;-7.7721,-.4544,0;-7.0086,-1.6448,0;-6.7951,-.6679,0;-6.0317,-1.8583,0;-5.8182,-.8814,0;-5.0548,-2.0718,0;-4.8413,-1.0949,0;-4.0778,-2.2853,0;-3.8643,-1.3084,0;-3.1009,-2.4988,0;-2.8874,-1.5219,0;-1.8654,-2.7002,0;

Duplicates ChEBI180610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180610.sdf

Formula	C₂₁H₃₃N₃O₃
MW	375.51
InChIKey	AFVACNVFXZVAEU-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.4399
PSA	54.04
MR	114.861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.17675
PM7_Total_Energy_ev	-4469.05176
PM7_Electronic_Energy_ev	-38018.33377
PM7_Dipole_Debye	1.59881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.987
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	431.28
PM7_COSMO_Volue_cubic_ang	484.94
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	7.987
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-3.839
PM7_Electronigativity_ev	3.839
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	1.7765092815814851
OPENEYE_Name	[(2~{S},4~{a}~{S},9~{R},9~{a}~{S})-2,4~{a},9-trimethyl-4,9~{a}-dihydro-3~{H}-oxazino[6,5-b]indol-6-yl] ~{N}-heptylcarbamate
SMILES	c1cc(cc2c1N(C3C2(CCN(O3)C)C)C)OC(=O)NCCCCCCC
Canonical_SMILES	CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C
InChI	1/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21-/m0/s1
AuxInfo	1/1/N:13,12,15,14,16,17,18,19,20,2,1,8,21,9,3,6,4,5,10,7,11,24,23,22,25,27,26/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s13;s16;s17;s18;s19;s20;s5s10s14;s9s15;s7s21;d7;s10s23;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:.6786,.7423,0;;1.2916,-1.175,0;1.9631,-.4291,0;1.6566,.5296,0;.3065,-.9587,0;-1.3438,-1.4845,0;3.631,-1.1862,0;4.6229,-.9863,0;3.2835,.528,0;2.9631,-.4326,0;2.2422,-2.0272,0;-8.8558,-.7293,0;2.4652,2.122,0;5.9234,.1734,0;-7.8788,-.9428,0;-6.9019,-1.1563,0;-5.925,-1.3698,0;-4.948,-1.5833,0;-3.9711,-1.7968,0;-2.9941,-2.0103,0;2.4666,1.122,0;4.9434,-.0258,0;-2.0172,-2.2238,0;-1.6474,-.5317,0;4.2719,.7349,0;-.3669,-1.698,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.3883,1.0169,0;2.6979,-2.2332,0;1.7866,-1.8213,0;2.0363,-2.4828,0;-8.749,-.2409,0;-8.9625,-1.2178,0;-9.3443,-.6226,0;1.9652,2.1213,0;2.9652,2.1227,0;2.4645,2.622,0;5.8237,.6634,0;6.023,-.3166,0;6.4133,.273,0;-7.9856,-1.4313,0;-7.7721,-.4544,0;-7.0086,-1.6448,0;-6.7951,-.6679,0;-6.0317,-1.8583,0;-5.8182,-.8814,0;-5.0548,-2.0718,0;-4.8413,-1.0949,0;-4.0778,-2.2853,0;-3.8643,-1.3084,0;-3.1009,-2.4988,0;-2.8874,-1.5219,0;-1.8654,-2.7002,0;
Duplicates	ChEBI180610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180610.sdf