CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192684 (106255)

Formula C₂₈H₃₉NO₂

MW 421.62

InChIKey MGMVWCQTEHKAMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.1328

PSA 48.55

MR 127.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.99998

PM7_Total_Energy_ev -4741.65596

PM7_Electronic_Energy_ev -48758.96307

PM7_Dipole_Debye 1.87941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 422.26

PM7_COSMO_Volue_cubic_ang 548.04

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.025

PM7_Electronigativity_ev 4.025

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 1.9863444090240314

OPENEYE_Name (1~{S},12~{S},15~{R},16~{S},17~{S},20~{S})-16-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC(C5(C)CCC6C(O6)(C)C)O)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H]([C@]1(C)CC[C@H]1OC1(C)C)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C

InChI 1/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3

InChI_3D 1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:25,26,24,23,22,1,2,3,4,10,11,12,27,28,13,9,14,5,6,7,15,16,17,8,21,20,19,18,29,31,30/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s12;s9s10;s11;s12;;s8s14;s13s15s18;s15s16;s17;s18;s19;s20;s21;s21;s17;s20s27;s7s8;s17s21;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-10.1225,3.14,0;-10.2955,2.1551,0;-9.1831,3.4827,0;-9.529,1.5129,0;-8.4166,2.8405,0;-7.4264,2.9804,0;-8.5895,1.8556,0;-6.9874,2.0819,0;-6.7076,3.6756,0;-4.8849,3.5494,0;-4.1183,2.9072,0;-4.6372,-.0476,0;-5.4037,.5946,0;-5.8243,3.2067,0;-4.2913,1.9223,0;-3.6977,.2951,0;;-5.9972,2.2218,0;-5.2307,1.5796,0;-3.5248,1.28,0;1,0,0;-6.4784,.5392,0;-4.4642,.9373,0;-2.6509,2.7962,0;2.6449,.5973,0;1.3033,-1.7235,0;-.9399,.3413,0;-1.8799,.6827,0;-7.7062,1.3867,0;.5,.8682,0;-3.3926,-1.4281,0;-10.5058,3.4611,0;-10.7652,1.9837,0;-9.0966,3.9752,0;-9.6154,1.0204,0;-7.0908,3.9967,0;-6.4283,4.0903,0;-5.1352,3.9823,0;-4.5021,3.8711,0;-3.8687,3.3404,0;-3.6484,2.7365,0;-4.3868,-.4804,0;-5.0199,-.3693,0;-5.6533,.1614,0;-5.8736,.7653,0;-5.441,2.8856,0;-4.6745,2.2434,0;-3.1977,.2955,0;-.0866,-.4924,0;-5.9977,.4018,0;-6.9591,.6767,0;-6.6159,.0585,0;-4.1431,1.3206,0;-4.7853,.5541,0;-4.081,.6162,0;-3.0841,3.0459,0;-2.2177,2.5465,0;-2.4012,3.2294,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.7693,.8113,0;-1.1106,-.1286,0;-2.0505,.2127,0;-1.7092,1.1527,0;-7.6363,.8916,0;-2.9226,-1.5988,0;

Duplicates ChEBI192684

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192684.sdf

Formula	C₂₈H₃₉NO₂
MW	421.62
InChIKey	MGMVWCQTEHKAMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.1328
PSA	48.55
MR	127.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.99998
PM7_Total_Energy_ev	-4741.65596
PM7_Electronic_Energy_ev	-48758.96307
PM7_Dipole_Debye	1.87941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	422.26
PM7_COSMO_Volue_cubic_ang	548.04
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.025
PM7_Electronigativity_ev	4.025
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	1.9863444090240314
OPENEYE_Name	(1~{S},12~{S},15~{R},16~{S},17~{S},20~{S})-16-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC(C5(C)CCC6C(O6)(C)C)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H]([C@]1(C)CC[C@H]1OC1(C)C)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C
InChI	1/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3
InChI_3D	1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:25,26,24,23,22,1,2,3,4,10,11,12,27,28,13,9,14,5,6,7,15,16,17,8,21,20,19,18,29,31,30/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s12;s9s10;s11;s12;;s8s14;s13s15s18;s15s16;s17;s18;s19;s20;s21;s21;s17;s20s27;s7s8;s17s21;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-10.1225,3.14,0;-10.2955,2.1551,0;-9.1831,3.4827,0;-9.529,1.5129,0;-8.4166,2.8405,0;-7.4264,2.9804,0;-8.5895,1.8556,0;-6.9874,2.0819,0;-6.7076,3.6756,0;-4.8849,3.5494,0;-4.1183,2.9072,0;-4.6372,-.0476,0;-5.4037,.5946,0;-5.8243,3.2067,0;-4.2913,1.9223,0;-3.6977,.2951,0;;-5.9972,2.2218,0;-5.2307,1.5796,0;-3.5248,1.28,0;1,0,0;-6.4784,.5392,0;-4.4642,.9373,0;-2.6509,2.7962,0;2.6449,.5973,0;1.3033,-1.7235,0;-.9399,.3413,0;-1.8799,.6827,0;-7.7062,1.3867,0;.5,.8682,0;-3.3926,-1.4281,0;-10.5058,3.4611,0;-10.7652,1.9837,0;-9.0966,3.9752,0;-9.6154,1.0204,0;-7.0908,3.9967,0;-6.4283,4.0903,0;-5.1352,3.9823,0;-4.5021,3.8711,0;-3.8687,3.3404,0;-3.6484,2.7365,0;-4.3868,-.4804,0;-5.0199,-.3693,0;-5.6533,.1614,0;-5.8736,.7653,0;-5.441,2.8856,0;-4.6745,2.2434,0;-3.1977,.2955,0;-.0866,-.4924,0;-5.9977,.4018,0;-6.9591,.6767,0;-6.6159,.0585,0;-4.1431,1.3206,0;-4.7853,.5541,0;-4.081,.6162,0;-3.0841,3.0459,0;-2.2177,2.5465,0;-2.4012,3.2294,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.7693,.8113,0;-1.1106,-.1286,0;-2.0505,.2127,0;-1.7092,1.1527,0;-7.6363,.8916,0;-2.9226,-1.5988,0;
Duplicates	ChEBI192684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192684.sdf