CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191123_s0 (104985)

Formula C₃₂H₅₃NO

MW 467.78

InChIKey ZJZPELRZWMRYGW-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.22

logP 9.2483

PSA 29.1

MR 150.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.5862

PM7_Total_Energy_ev -5130.46557

PM7_Electronic_Energy_ev -52654.45209

PM7_Dipole_Debye 3.09986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 554.17

PM7_COSMO_Volue_cubic_ang 660.2

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -4.2085

PM7_Electronigativity_ev 4.2085

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 1.882797092590624

OPENEYE_Name ~{N}-[[(1~{R},4~{a}~{S},10~{a}~{S})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]methyl]dodecanamide

SMILES c1cc(cc2c1C3(CCCC(C3CC2)(C)CNC(=O)CCCCCCCCCCC)C)C(C)C

Canonical_SMILES CCCCCCCCCCCC(=O)NC[C@]1(C)CCC[C@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C

InChI 1/C32H53NO/c1-6-7-8-9-10-11-12-13-14-16-30(34)33-24-31(4)21-15-22-32(5)28-19-17-26(25(2)3)23-27(28)18-20-29(31)32/h17,19,23,25,29H,6-16,18,20-22,24H2,1-5H3,(H,33,34)/f/h33H

InChI_3D 1S/C32H53NO/c1-6-7-8-9-10-11-12-13-14-16-30(34)33-24-31(4)21-15-22-32(5)28-19-17-26(25(2)3)23-27(28)18-20-29(31)32/h17,19,23,25,29H,6-16,18,20-22,24H2,1-5H3,(H,33,34)/t29-,31+,32-/m1/s1

AuxInfo 1/1/N:18,19,20,17,16,23,25,27,29,31,30,28,26,24,10,21,2,8,1,9,12,11,3,22,32,6,5,4,13,7,15,14,33,34/E:(2,3)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;s10;s9;s4s11s13;s12s13;s14;s15;;;;s7;s15;s18;s21;s23;s24;s25;s26;s27;s28;s29s30;s6s19s20;s7s22;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;7.3008,2.7721,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;17.6465,6.5091,0;-.993,1.0069,0;-2,.0139,0;8.2413,3.1118,0;6.1842,1.4479,0;16.706,6.1694,0;9.1818,3.4515,0;15.7655,5.8297,0;10.1223,3.7913,0;14.8249,5.4899,0;11.0629,4.131,0;13.8844,5.1502,0;12.0034,4.4707,0;12.9439,4.8105,0;-1,.007,0;7.1247,1.7877,0;6.5363,3.4167,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;17.8164,6.0389,0;17.4766,6.9794,0;18.1168,6.679,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;8.4112,2.6415,0;8.0714,3.5821,0;6.0143,1.9182,0;6.3541,.9777,0;16.5361,6.6397,0;16.8759,5.6992,0;9.3517,2.9813,0;9.0119,3.9218,0;15.5956,6.2999,0;15.9353,5.3594,0;10.2922,3.321,0;9.9525,4.2615,0;14.6551,5.9602,0;14.9948,5.0197,0;11.2327,3.6607,0;10.893,4.6013,0;13.7146,5.6205,0;14.0543,4.6799,0;12.1732,4.0005,0;11.8335,4.941,0;12.774,5.2807,0;13.1138,4.3402,0;-1.0035,-.493,0;7.507,1.4653,0;

Duplicates ChEBI191123_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191123_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191123_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191123_s0.sdf

Formula	C₃₂H₅₃NO
MW	467.78
InChIKey	ZJZPELRZWMRYGW-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.22
logP	9.2483
PSA	29.1
MR	150.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.5862
PM7_Total_Energy_ev	-5130.46557
PM7_Electronic_Energy_ev	-52654.45209
PM7_Dipole_Debye	3.09986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	554.17
PM7_COSMO_Volue_cubic_ang	660.2
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-4.2085
PM7_Electronigativity_ev	4.2085
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	1.882797092590624
OPENEYE_Name	~{N}-[[(1~{R},4~{a}~{S},10~{a}~{S})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]methyl]dodecanamide
SMILES	c1cc(cc2c1C3(CCCC(C3CC2)(C)CNC(=O)CCCCCCCCCCC)C)C(C)C
Canonical_SMILES	CCCCCCCCCCCC(=O)NC[C@]1(C)CCC[C@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C
InChI	1/C32H53NO/c1-6-7-8-9-10-11-12-13-14-16-30(34)33-24-31(4)21-15-22-32(5)28-19-17-26(25(2)3)23-27(28)18-20-29(31)32/h17,19,23,25,29H,6-16,18,20-22,24H2,1-5H3,(H,33,34)/f/h33H
InChI_3D	1S/C32H53NO/c1-6-7-8-9-10-11-12-13-14-16-30(34)33-24-31(4)21-15-22-32(5)28-19-17-26(25(2)3)23-27(28)18-20-29(31)32/h17,19,23,25,29H,6-16,18,20-22,24H2,1-5H3,(H,33,34)/t29-,31+,32-/m1/s1
AuxInfo	1/1/N:18,19,20,17,16,23,25,27,29,31,30,28,26,24,10,21,2,8,1,9,12,11,3,22,32,6,5,4,13,7,15,14,33,34/E:(2,3)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;s10;s9;s4s11s13;s12s13;s14;s15;;;;s7;s15;s18;s21;s23;s24;s25;s26;s27;s28;s29s30;s6s19s20;s7s22;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;7.3008,2.7721,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;17.6465,6.5091,0;-.993,1.0069,0;-2,.0139,0;8.2413,3.1118,0;6.1842,1.4479,0;16.706,6.1694,0;9.1818,3.4515,0;15.7655,5.8297,0;10.1223,3.7913,0;14.8249,5.4899,0;11.0629,4.131,0;13.8844,5.1502,0;12.0034,4.4707,0;12.9439,4.8105,0;-1,.007,0;7.1247,1.7877,0;6.5363,3.4167,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;17.8164,6.0389,0;17.4766,6.9794,0;18.1168,6.679,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;8.4112,2.6415,0;8.0714,3.5821,0;6.0143,1.9182,0;6.3541,.9777,0;16.5361,6.6397,0;16.8759,5.6992,0;9.3517,2.9813,0;9.0119,3.9218,0;15.5956,6.2999,0;15.9353,5.3594,0;10.2922,3.321,0;9.9525,4.2615,0;14.6551,5.9602,0;14.9948,5.0197,0;11.2327,3.6607,0;10.893,4.6013,0;13.7146,5.6205,0;14.0543,4.6799,0;12.1732,4.0005,0;11.8335,4.941,0;12.774,5.2807,0;13.1138,4.3402,0;-1.0035,-.493,0;7.507,1.4653,0;
Duplicates	ChEBI191123_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191123_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191123_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191123_s0.sdf