CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3453_p7 (1271)

Formula C₂₄H₄₂NO₄

MW 408.6

InChIKey JKPVSFQJGXEMSU-KHUAPDNNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

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 3.11

logP 1.8308

PSA 71.2

MR 117.908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.17168

PM7_Total_Energy_ev -4876.90509

PM7_Electronic_Energy_ev -46191.61387

PM7_Dipole_Debye 34.29991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 438.35

PM7_COSMO_Volue_cubic_ang 538.67

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -7.918

PM7_Electronigativity_ev 7.918

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 8.515990763379516

OPENEYE_Name 2-[(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]acetyl]oxyethyl-dimethyl-ammonium

SMILES C1(=CC(=O)OCC[NH+](C)C)CCC2C(C1C)C(CC3C2(CCC(C3(C)C)O)C)O

Canonical_SMILES C[NH+](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/p+1/fC24H42NO4/h25H/q+1

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/p+1/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;-1.75,.0122,0;-2.2439,.8817,0;.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;-.4273,1.215,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-3.8563,3.991,0;-5.2198,4.3665,0;-4.2318,2.6276,0;-3.7379,1.7581,0;-4.7258,3.4971,0;-1.7379,1.7442,0;6.3782,-1.1569,0;1.082,2.0793,0;-3.2439,.8886,0;-2.003,-.4191,0;.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;-.6018,.7465,0;-.2528,1.6836,0;-.8959,1.3895,0;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;-3.6093,3.5563,0;-4.1033,4.4258,0;-3.4216,4.238,0;-4.785,4.6135,0;-5.6545,4.1196,0;-5.4667,4.8013,0;-3.7971,2.8746,0;-4.6666,2.3806,0;-4.1726,1.5111,0;-3.3031,2.0051,0;6.8486,-.9875,0;.9971,2.572,0;-5.1605,3.2501,0;

Duplicates ChEBI3453_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p7.sdf

Formula	C₂₄H₄₂NO₄
MW	408.6
InChIKey	JKPVSFQJGXEMSU-KHUAPDNNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
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	3.11
logP	1.8308
PSA	71.2
MR	117.908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.17168
PM7_Total_Energy_ev	-4876.90509
PM7_Electronic_Energy_ev	-46191.61387
PM7_Dipole_Debye	34.29991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	438.35
PM7_COSMO_Volue_cubic_ang	538.67
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-7.918
PM7_Electronigativity_ev	7.918
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	8.515990763379516
OPENEYE_Name	2-[(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]acetyl]oxyethyl-dimethyl-ammonium
SMILES	C1(=CC(=O)OCC[NH+](C)C)CCC2C(C1C)C(CC3C2(CCC(C3(C)C)O)C)O
Canonical_SMILES	C[NH+](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/p+1/fC24H42NO4/h25H/q+1
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/p+1/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;-1.75,.0122,0;-2.2439,.8817,0;.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;-.4273,1.215,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-3.8563,3.991,0;-5.2198,4.3665,0;-4.2318,2.6276,0;-3.7379,1.7581,0;-4.7258,3.4971,0;-1.7379,1.7442,0;6.3782,-1.1569,0;1.082,2.0793,0;-3.2439,.8886,0;-2.003,-.4191,0;.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;-.6018,.7465,0;-.2528,1.6836,0;-.8959,1.3895,0;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;-3.6093,3.5563,0;-4.1033,4.4258,0;-3.4216,4.238,0;-4.785,4.6135,0;-5.6545,4.1196,0;-5.4667,4.8013,0;-3.7971,2.8746,0;-4.6666,2.3806,0;-4.1726,1.5111,0;-3.3031,2.0051,0;6.8486,-.9875,0;.9971,2.572,0;-5.1605,3.2501,0;
Duplicates	ChEBI3453_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3453_p7.sdf