CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3453_p0 (1270)

Formula C₂₄H₄₁NO₄

MW 407.59

InChIKey JKPVSFQJGXEMSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.2479

PSA 70

MR 116.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.35944

PM7_Total_Energy_ev -4869.87692

PM7_Electronic_Energy_ev -45800.32005

PM7_Dipole_Debye 2.40305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 533.66

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 2.121581174631532

OPENEYE_Name 2-(dimethylamino)ethyl (2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},7~{S},8~{a}~{R},10~{S},10~{a}~{S})-7,10-dihydroxy-1,4~{b},8,8-tetramethyl-3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydro-1~{H}-phenanthren-2-ylidene]acetate

SMILES C1(=CC(=O)OCCN(C)C)CCC2C(C1C)C(CC3C2(CCC(C3(C)C)O)C)O

Canonical_SMILES CN(CCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C

InChI 1/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3

InChI_3D 1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1

AuxInfo 1/0/N:17,19,20,18,21,22,4,5,6,7,23,24,2,8,9,1,10,14,11,13,3,12,16,15,25,28,27,26,29/E:(2,3)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s1;s4;;s6;;s1;s5;s8;s9s10;s6;s8s12;s7s10s11;s11s13;s9;s15;s16;s16;;;;s23;s21s22s23;d3;s13;s14;s3s24;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;-1.75,.0122,0;-2.256,-.8504,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;3.0288,1.7326,0;.5098,.866,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;5.0414,-.0275,0;2.0203,1.7335,0;3.0202,-.024,0;4.5383,.8534,0;-1.1301,1.4768,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-4.28,-4.3005,0;-2.7861,-5.1769,0;-2.774,-3.4449,0;-2.268,-2.5824,0;-3.28,-4.3074,0;-3.2559,-.8434,0;6.3782,-1.1569,0;.3782,2.3386,0;-1.762,-1.7198,0;-1.9969,.4469,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4995,1.9011,0;.5998,1.3578,0;2.2613,.4177,0;3.0288,.8539,0;1.2574,.4289,0;5.4257,.2923,0;2.1083,2.2257,0;-1.3047,1.0082,0;-.9556,1.9454,0;-1.5987,1.6513,0;4.0188,-.5268,0;4.0216,.4732,0;4.5202,-.0281,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-4.2765,-3.8005,0;-4.2835,-4.8005,0;-4.78,-4.297,0;-3.2208,-5.4239,0;-2.5391,-5.6116,0;-2.3513,-4.9299,0;-3.2053,-3.1919,0;-2.3428,-3.6979,0;-1.8368,-2.8354,0;-2.6993,-2.3294,0;6.8486,-.9875,0;.2934,2.8313,0;

Duplicates ChEBI3453_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p0.sdf

Formula	C₂₄H₄₁NO₄
MW	407.59
InChIKey	JKPVSFQJGXEMSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.2479
PSA	70
MR	116.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.35944
PM7_Total_Energy_ev	-4869.87692
PM7_Electronic_Energy_ev	-45800.32005
PM7_Dipole_Debye	2.40305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	533.66
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	2.121581174631532
OPENEYE_Name	2-(dimethylamino)ethyl (2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},7~{S},8~{a}~{R},10~{S},10~{a}~{S})-7,10-dihydroxy-1,4~{b},8,8-tetramethyl-3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydro-1~{H}-phenanthren-2-ylidene]acetate
SMILES	C1(=CC(=O)OCCN(C)C)CCC2C(C1C)C(CC3C2(CCC(C3(C)C)O)C)O
Canonical_SMILES	CN(CCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
InChI	1/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3
InChI_3D	1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1
AuxInfo	1/0/N:17,19,20,18,21,22,4,5,6,7,23,24,2,8,9,1,10,14,11,13,3,12,16,15,25,28,27,26,29/E:(2,3)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s1;s4;;s6;;s1;s5;s8;s9s10;s6;s8s12;s7s10s11;s11s13;s9;s15;s16;s16;;;;s23;s21s22s23;d3;s13;s14;s3s24;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;-1.75,.0122,0;-2.256,-.8504,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;3.0288,1.7326,0;.5098,.866,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;5.0414,-.0275,0;2.0203,1.7335,0;3.0202,-.024,0;4.5383,.8534,0;-1.1301,1.4768,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-4.28,-4.3005,0;-2.7861,-5.1769,0;-2.774,-3.4449,0;-2.268,-2.5824,0;-3.28,-4.3074,0;-3.2559,-.8434,0;6.3782,-1.1569,0;.3782,2.3386,0;-1.762,-1.7198,0;-1.9969,.4469,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4995,1.9011,0;.5998,1.3578,0;2.2613,.4177,0;3.0288,.8539,0;1.2574,.4289,0;5.4257,.2923,0;2.1083,2.2257,0;-1.3047,1.0082,0;-.9556,1.9454,0;-1.5987,1.6513,0;4.0188,-.5268,0;4.0216,.4732,0;4.5202,-.0281,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-4.2765,-3.8005,0;-4.2835,-4.8005,0;-4.78,-4.297,0;-3.2208,-5.4239,0;-2.5391,-5.6116,0;-2.3513,-4.9299,0;-3.2053,-3.1919,0;-2.3428,-3.6979,0;-1.8368,-2.8354,0;-2.6993,-2.3294,0;6.8486,-.9875,0;.2934,2.8313,0;
Duplicates	ChEBI3453_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p0.sdf